In this study, three new demountable joints consisting of reinforced concrete columns and steel beams were proposed and their seismic performance was investigated using cyclic loading tests. The test results demonstrated that the three demountable RCS joints had good seismic performance. Using the finite element software ABAQUS, the influence of parameters such as beam flange thickness, bolt strength, and connector steel strength on the seismic performance of each joint was analyzed, and the influence of different parameters on the seismic behavior of the joint was determined. The results also showed that the three demountable RCS joints were sensitive to changes in the thickness of the steel beam flange, while the connector steel strength and bolt type had little impact on the joint's capacity. Additionally, shear capacity calculation formulas for the joint core area provided by different codes and researchers were compared with test and finite element results. The results showed that the calculation results of the ASCE guidance method, the Nishiyama method, and the CECS 347-2013 method were higher than the test values, while the calculation results of the Para method were lower because it did not consider the contribution of the cylindrical steel plate to the shear capacity of the joint core area.

The effect of graphene (GR) on Ni surface relaxation and reconstruction in three different substrate orientations: {111}, {001}, {011}, at two different temperatures: 300K and 400K was studied using Molecular Dynamics simulation. The change of the interplanar distances of the substrate and redistribution of Ni and C atoms in direction perpendicular to the surface were compared with the equilibrium state of GR and bulk Ni, in the absence of the counterpart. The surface reconstruction for GR/Ni system was analyzed base on the calculated radial pair distribution function of Ni and C atoms. The surface roughness was visualized using 2D atomic distribution maps. For the studied substrate orientations and temperatures, it was found that the most densely packed orientation of the Ni base {111} provides minimal changes of the structural parameters of both counterparts at 400 K.

Biomass gasification acquired great interest over the past decades as an effective and trustable technology to produce energy and fuels with net-zero carbon emissions. Moreover, using biomass waste as feedstock enables to recycle organic wastes and to fit the circular economy goals thus reducing the environmental impacts of waste management. Even if many studies have been already carried on, this kind of process must still be investigated and optimized with the final aim to develop industrial plants for different applications, from the hydrogen production to net-negative emission strategies. Modeling and developing of process simulations became an important tool to investigate the chemical and physical behavior of the plant, allowing to make a first raw optimization of the process and to define heat and material balances of the plant as well as to define optimal geometrical parameters with cost and time effective approaches. The present review paper focuses on the main literature models developed until now to describe biomass gasification process, and in particular on kinetic models, thermodynamic models, and computational fluid dynamic models. The aim of this study is to point out the strengths and the weakness of those models, comparing them and indicating in which situation is better to use an approach instead of another. Moreover, theoretical shortcut models and software simulations, not explicitly addressed by prior reviews, are taken into account. For researchers and designers this review provides a detailed methodology characterization as a guide to develop innovative study or project.

Chipless radio frequency identification (RFID) technology is expected to replace barcode technology due to its ability to read in non-line-of-sight (NLOS) situations, long reading range, and low cost. Currently, there is extensive research being conducted on frequency-coded (FC) co-polarized radar cross-section (RCS)-based tags, which are widely used. However, detecting co-polarized chipless RFID tags in cluttered environments is still a challenge, as confirmed by measuring two co-polarized tags in front of a perfect metal reflector (30.5cm×22.5cm). To address this challenge, a realistic mathematical model for a chipless RFID system has been developed that takes into account the characteristics of the reader and the tag, as well as reflections from cluttered objects. This model has been simulated and verified with measurement results by placing a single flat metal reflector behind two co-polarized one-bit designs: a dipole array tag and a square patch tag. The results showed that the interfering signal completely overlaps the ID of the co-polarized tag, severely limiting its detectability. To solve this issue, the proposed solution involves reading the tag in cross-polarization mode by etching a diagonal slot in the square patch tag. This proposed tag provides high immunity to the environment and can be detected in front of both dielectric and metallic objects.

With the global outbreak of COVID-19, the panic buying incidents triggered by the variants of the Omicron strain have severely affected the normal social order. This paper considers the complex interest game and interactive relationship among multiple subjects in the mass panic buying event caused by rumors and constructs a three-party evolution game model of local government, rumor-monger, and public. Based on the theory of evolution game, the evolutionary process of the strategy selection of game subjects is studied, and the strategy selection of the three-game subjects under different scenarios is compared and analyzed. Taking the example of the montmorillonite powder panic buying caused by the XBB virus strain rumor in China, the evolutionary game model constructed in this study is simulated and analyzed. The study shows that: the evolution process of the mass panic buying event is characterized by six stages: the initial stage E1(0,0,0); the outbreak stage E3(0,1,0);the spread stage E7(0,1,1);the climax stage E8(1,1,1);the relief stage E5(1,1,0);and the recovery stage E4(1,0,0); there are four stable points in the evolutionary game of the three game subjects, namely (no intervention, no rumor, no panic buying), (no intervention, rumor, no panic buying), (intervention, no rumor, no panic buying), and (intervention, rumor, no panic buying), and the strategy of government intervention will be adjusted according to the strategy selection of the public and the rumor-monger; under the mechanism of reward and punishment of the higher-level government, increasing the punishment and reward intensity of the higher-level government will promote the local government to intervene in the rumor-mongering event faster, but increasing the reward intensity has a more significant impact on the intervention behavior of the local government than punishment, and increasing punishment intensity has a more significant impact on the non-rumor-mongering behavior of the rumor-monger than reward; the parameters of social risk-bearing cost, risk transmission coefficient, rumor-mongering income and cost, and public drug purchase cost have different degrees of influence on the evolutionary behavior of game subjects. This study provides new ideas for effectively responding to mass panic buying events in the context of public emergencies.

Water management systems help allocate water resources effectively, considering various demands such as agriculture, industry, domestic use, and environmental needs. They optimise water distribution and ensure equitable access, minimising water scarcity and conflicts. Critical elements of this system are often the target of various attacks. Depending on the target of the attack, different scenarios based on physical, cyber, or combined forms of attacks can be used. Requirements for the protection of water objects forming part of the critical infrastructure system are determined primarily by generally binding legal regulations, technical standards, or other requirements of third parties. These requirements imply the need to adopt certain protective measures. Physical protection system (PPS), as a convenient way of organising protective measures, makes it possible to prevent an unauthorised person from achieving his goal. Current procedures aimed at protecting objects use a qualitative or quantitative approach. The article presents the use case of a possible way to protect a selected water reservoir that has been identified as a national element of critical infrastructure in the subsector Drinking Water Provision. The use case is based on the analysis of safety requirements and subsequent design of the PPS water reservoir. To verify the functionality of the proposed PPS, a quantitative PPS model was created using a software tool, and four possible attack scenarios were simulated.

Pore fluid pressure is very important to the generation, migration and accumulation of petroleum. The previous studies indicate that the Chezhen sag region is typically characterized by pore fluid overpressure (the difference between pore fluid pressure and hydrostatic pressure). To date, the formation mechanism of pore overpressure and the accumulation regularity of “upper source-lower reservoir” type in this region remains unknown. In order to investigate these problems, a 2-D finite element model is established with regards to the fluid-solid coupling in Chegu 25 block of Chezhen depression, fully considering the existing seismic, logging data and regional tectonic stress environment. Meanwhile, we calculate the abnormal overpressure generated at the source rock during hydrocarbon generation and the process of hydrocarbon migration and accumulation along the faults, analyzing the dynamic conditions of hydrocarbon downward accumulation. The results show that overpressure can accelerate migration of hydrocarbon and improve the efficiency of hydrocarbon accumulation. However, when the overpressure is too large, tensile fractures and shear fractures may occur, resulting in hydrocarbon dissipation, and changing the results of oil and gas accumulation. The overpressure at the source rock is mainly caused by hydrocarbon generation, while the overpressure at the reservoir is primarily created by unbalanced compaction. As the dominant channel of hydrocarbon migration, overpressure will change the direction and path of hydrocarbon migration in the fault. Therefore, the “upper source-lower reservoir” hydrocarbon accumulation model is strongly explained by the high permeability of faults and the presence overpressure. In summary, the simulated overpressure results are in good agreement with the mud weight equivalent overpressure and the drill stem tests (DSTs).

This paper presents an analysis of the sensitivity of controlling an autonomous surface object among a group of encountered objects to the inaccuracy of state control process data. For this purpose, a safe and optimal model of the control process was defined. An algorithm for determining the optimal and safe trajectory of an object, based on the multi-object game model, was developed; for comparative analysis, an algorithm for calculating only the optimal trajectory, not taking into account the maneuverability of other objects, was additionally developed. First, simulation-based studies of the algorithms enabled a comparative analysis of a number of different acceptable strategies for optimally shifting the trajectory of maneuvering objects from a single initial direction. Thereafter, the main goal of this paper was implemented: an analysis of the sensitivity characteristics of safe control, assessed with the risk of collision, both on the inaccuracy of navigation data and on the number of possible control strategies. Finally, final conclusions and a plan for further research on the subject of the paper were formulated.

In the construction of shield crossing existing mined tunnel without load, it is imperative to develop corresponding design standards that reflect actual engineering force characteristics to ensure the successful completion of tunnel construction. This research uses The MIDAS-GTS finite element software to facilitate the creation of a numerical model of the shield structure for an air-push-over mine tunnel project in Changsha, China, investigating the stress field’s evolution during shield construction, and calculating the maximum positive and negative bending moments and maximum axial forces for different structures and other force states under various construction conditions. This study's findings informed the design and construction optimisation of the shield tunnelling empty-push method. The outcomes of this numerical simulation led to several key findings: (1) The soil density exerted a significantly greater impact on the internal forces of the initial support structure than both the tunnel depth and soil Poisson's ratio. Additionally, a sudden shift in internal forces occurred within the 300-350 mm range when the lining thickness was altered. (2) Factors such as the tunnel depth, soil density, soil Poisson's ratio μ, and lining thickness have a similarly influenced internal forces of the segment and the initial support. Notably, the backfill layer thickness significantly affected the segment’s maximum axial force causing an abrupt change of approximately 300 mm. (3) Under the shield machine equipment’s weight constraint, it is essential to control the guide rail’s thickness, to prevent it from becoming overly large.

Keywords: Deep mining; Drill bit structural parameters; Fidelity coring; Abaqus simulation and analysis.

Large aluminum alloy ring forgings are the core components of heavy-duty rocket fuel storage tanks, and the large residual stress inside the rings leads to poor shape accuracy of large thin-walled parts. The initial stress of the 2219 aluminum alloy ring blank was tested using the drilling method, and the creep constitutive coefficient of the 2219 aluminum alloy was determined through stress relaxation tests. The numerical simulation processes of thermal stress relief (TSR), vibration stress relief (VSR), and thermal-vibration stress relief (TVSR) were compared and established. Through the correlation analysis between the actual measurement results of residual stress and the simulation results, it can be seen that the strong correlation in three directions at each measurement point accounts for over 37.5%, and the moderate correlation accounts for over 62.5%. This indicates that the numerical simulation model of 2219 aluminum alloy ring containing initial residual stress can accurately reflect the size and distribution of residual stress inside the actual ring. The simulation results show that the derived constitutive model can describe the stress relaxation process of TVSR by combining a single thermal time effect stress relaxation constitutive theory with a VSR plastic deformation material model. The simulation models established above were used to calculate the residual stress homogenization ability of three types of aging. The results showed that VSR, TSR, and TVSR can homogenize and reduce the residual stress field inside the ring, improve the distribution of residual stress inside the ring, and have a better overall homogenization ability of TVSR. The VSR control has a certain effect on reducing and homogenizing residual stress, but compared with TSR and TVSR, the reduction and homogenization ability of residual stress control is limited. The homogenization control effect TVSR>TSR>VSR, and the maximum equivalent stress homogenization rates of VSR, TSR, and TVSR are 52.8%, 80.6%, and 82.2%, respectively. Then, numerical simulation technology is used to study how the initial residual stress in the blank will cause the deformation of the ring during the thin-walled machining process. The roundness error theory of the minimum containment area method is applied to evaluate the deformation degree during the thin-walled numerical machining process, and the TVSR method is used for stress regulation. The deformation law of the thin-walled machining of the ring under different aging parameters is studied.

The JC polyomavirus virus (JCPyV) affects more than 80% of the human population in their early life stage. It mainly affects immunocompromised individuals where virus replication in oligodendrocytes and astrocytes may lead to fatal progressive multifocal encephalopathy (PML). Virus protein 1 (VP1) is one of the major structural proteins of the viral capsid, responsible for keeping the virus alive in the gastrointestinal and urinary tracts. VP1 is often targeted for antiviral drug and vaccine development. Similarly, this study implied immunoinformatics and molecular dynamics simulation-based approaches to design a multi-epitope subunit vaccine targeting JCPyV. The VP1 protein epitopic sequences, which are highly conserved, were used to build the vaccine. This designed vaccine includes two adjuvants, five HTL epitopes, six CTL epitopes, and two linear BCL epitopes to stimulate cellular, humoral, and innate immune responses against JCPyV. Furthermore, molecular docking and molecular dynamics simulation (100ns) studies were used to examine the interaction and stability of the vaccine protein with TLR4. Trajectory analysis showed that the vaccine and TLR4 receptor form a stable complex with the vaccine protein. Overall, this study contributed to the path of vaccine development against JCPyV and may prevent PML from happening. However, this study needs experimental validation to conclude our findings.

Curcuma longa is only a rich source of curcumin (1) and its major analogues demethoxycurcumin (2) and bisdemethoxycurcumin (3) among the Curcuma species. The content ratio of these three curcumins in turmeric is depended on the varieties and growing environment. Recently, curcumin (1) has been reported as potential inhibitor of hepatic and enzymatic protein tyrosine phosphatase 1B (PTP1B) and its related disorders such as hypertriglyceridemia, hyperlipidemia and liver steatosis. Thus, we further purified curcumins (1–3) from C. longa and investigated their inhibitory effects against PTP1B and α-glucosidase enzymes. As the result, curcumins (1–3) exhibited potential PTP1B inhibition with IC50 values of 37.8 ± 1.4, 45.3 ± 0.7, and 72.6 ± 1.1 μM, respectively, and α-glucosidase inhibition with similar manner (IC50 values of 78.2 ± 0.2, 82.4 ± 0.6, and 90.6 ± 1.0 μM, respectively). These results reveal a key role of methoxylation in the variation of PTP1B and α-glucosidase inhibitory activity for these curcumins. In addition, density functional theory (DFT) was used accompanying with molecular docking (MD) to analyze the ligand stability and the interaction of curcumins (1–3) with PTP1B and glucoside hydrolase proteins. Assay-based results and the MD data obtained are highly correlation suggesting that the deterioration of the enzyme activity caused by the distortion of structural conformation of PTP1B and glucoside hydrolase may be related to the arrangement of amino acids in protein structure. This reported for the first time that inhibitory effects of curcumins (1–3) against PTP1B and glucoside hydrolase have been examined in vitro and in silico as well.

Is it possible to develop a meaningful measure for the complexity of a simulation model? Algorithmic information theory provides concepts that have been applied in other areas of research for the practical measurement of object complexity. This article offers an overview of complexity from a variety of perspectives and provides a body of knowledge with respect to the complexity of simulation models. Key terms of model detail, resolution, and scope are defined. An important concept from algorithmic information theory, Kolmogorov complexity, and an application of this concept, normalized compression distance, are used to indicate the possibility of measuring changes in model detail. Additional research in this area can advance the modeling and simulation body of knowledge toward the practical application of measuring simulation model complexity. Examples show that KC and NCD measurements of simulation models can detect changes in scope and detail.

A crop-weed simulation model is presented to compare and evaluate Integrated Weed Management (IWM) strategies. Specifically, the model was parameterized for soybean crops in competition with Euphorbia davidii Subils. We used both, weed and crop demographic data surveyed in agronomic fields of the central zone of the Buenos Aires province, Argentina, throughout two crop cycles (2011/2012 and 2013/2014). The proposed model underwent a calibration process and subsequent validation with 70/30 % data split respectively (N=37). Two annual-based and one multiannual-based case studies were simulated to demonstrate the performance of the model. Different IWM strategies were compared under both, operational and tactical planning horizons through the evaluation of different model outcomes (i.e. crop yield, interspecific competition, economic return, and environmental impact). Our case studies results suggest that the inclusion of cultural management practices could reduce weed interspecific competition by 46 to 97 % and weed seed production by 40 to 89%. An increment in both expected crop yield, by 6 to 20%, and annual gross margin, by 44 to 199 US$.ha-1, were obtained in silico for similar levels of environmental impact.

Several therapeutic monoclonal antibodies are approved by FDA against the PD-1/PD-L1 (programmed death-1/programmed death ligand-1) immune checkpoint, which has been a great success in cancer treatment. However, existing therapeutics, including small molecules inhibitors against PD-L1 checkpoint have certain drawbacks such as high cost and drug resistance that challenge the current available anti-PD-L1 therapy. Thereof, this study presents the screening of 32552 compounds from Natural Product Atlas database against PD-L1, including three steps of structure-based virtual screening and binding free energy refinement for the selection of potent PD-L1 inhibitors. Subsequently, five natural compounds, i.e., Neoenactin B1, Actinofuranone I, Cosmosporin, Ganocapenoid A, and 3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxybenzyl)-4-methyldihydrofuran-2(3H)-one, were collected based on the ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiling and binding free energy (>-70 kcal/mol) for further computational investigation by comparison to co-crystallised ligand, i.e. JQT inhibitor. Based on interaction mapping, explicit 100 ns molecular dynamics simulation, and post binding free energy calculations, all the compounds exhibited intermolecular interactions (hydrogen and hydrophobic) with essential residues and substantial complex stability by comparison to the JQT inhibitor. Collectively, the calculated results advocate the selected natural compounds as the putative potent inhibitors of PD-L1 and, therefore, can be considered for further development of PD-L1 immune checkpoint inhibitor in cancer immunotherapy.

This paper, we examined the technology to maximize the use of renewable energy. The passive ventilation system is expected to reduce the energy consumption of the fan power and the maintenance burden. In addition, the wall-mounted solar air heater can supply thermal energy without using any energy at all. Therefore, we propose a "passive ventilation system with a solar air heater" that combines a passive ventilation system with solar air heater to preheat the air supply and reduce the ventilation load. To evaluate the solar air heater performance in a real environment, we developed a simulation for calculating the heat collection capacity of the solar air heater, and then implemented the system in a real building for verification. Based on the measurement results, the effects of heating load reduction and prediction methods are presented.

The powder bed fusion (PBF) metal additive manufacturing (AM) method uses an energy source like a laser to melt the metal powders. The laser can locally melt the metal powders and creates a solid structure as it moves. The complexity of the heat distribution in laser PBF metal AM is one of the main features that need to be accurately addressed and understood to design and manage an optimized printing process. In this research, the dependency of local thermal rates and gradients on print after solidification (in the heat-affected zone) was numerically simulated and studied to provide information for designing the print process. The simulation results were validated by independent experimental results. The simulation shows that the local thermal rates are higher at higher laser power and scan speed. Also, the local thermal gradients increase if the laser power increases. The effect of scan speed on the thermal gradients is opposite during heating versus cooling times. Increasing the scan speed increases the local thermal gradients in the cooling times and decreases the local thermal gradients during the heating. In addition, these simulation results could be used in artificial intelligence (AI) and machine learning for developing digital additive manufacturing.

Laser shock peening is a process which can reduce stress corrosion cracking and improve fatigue life by forming compressive residual stress on the surface of the material. In a computational FE simulation of laser shock peening, during applying the pressure load generated by the laser pulse to the surface of simulation geometry, the peening is simulated by explicit analysis and then convert to implicit analysis to dissipate the dynamic energy remaining in the geometry. In this study, static damping is applied to dissipate residual dynamic energy without converting it into an implicit analysis. The compressive residual stress distribution is compared between the simulation results for the stainless steel 304 material and the same material subjected to actual laser shock peening. The laser shock peening parameters were 4.2J laser pulse energy, 50% overlap of 3mm diameter of the laser beam and water as a confinement layer. As a result, the compressive residual stress from the surface to the depth direction is similar to both the simulation and the experimental result measured by the hole drilling method.

Energy system modelling is an essential practice to assist a set of heterogeneous stakeholders in the process of defining an effective and efficient energy transition. From the analysis of a set of open source energy system models, it has emerged that most models employ an approach directed at finding the optimal solution for a given set of constraints. On the contrary, a simulation model is a representation of a system that is used to reproduce and understand its behaviour under given conditions, without seeking an optimal solution. Given the lack of simulation models that are also fully open source, in this paper a new open source energy system model is presented. The developed tool, called Multi Energy Systems Simulator (MESS), is a modular, multi-node model that allows to investigate non optimal solutions by simulating the energy system. The model has been built having in mind urban level analyses. However, each node can represent larger regions allowing wider spatial scales to be be represented as well. MESS is capable of performing analysis on systems composed by multiple energy carriers (e.g. electricity, heat, fuels). In this work, the tool’s features will be presented by a comparison between MESS itself and an optimization model, in order to analyze and highlight the differences between the two approaches, the potentialities of a simulation tool and possible areas for further development.

It has been known that the performance of the High-Pressure Grinding Rolls (HPGR) varies as a function of method used to confine laterally the rolls, their diameter/length (aspect) ratio as well as their condition, if new or worn. However, quantifying these effects through direct experimentation in machines with reasonably large dimensions is not straightforward given the challenge, among others, of guaranteeing that the feed material remains unchanged. The present work couples the discrete element method (DEM) to multibody dynamics (MBD) and a novel particle replacement model (PRM) to simulate the performance of pilot-scale HPGRs grinding pellet feed. It shows that rotating side plates, in particular when fitted with studs, allow reaching more uniform forces along the bed, which also translates in a more constant product size along the rolls as well as higher throughput. It also shows that the edge effect is relatively constant with roll length, leading to substantially larger proportional edge regions for high-aspect ratio rolls. On the other hand, the product from the center region of such rolls was found to be finer when pressed at identical specific forces. Finally, rolls were found to have higher throughput, but generate a coarser product when worn following the commonly observed trapezoidal profile. The approach used in industry to compensate for roller wear by increasing the specific force and roll speed has then been demonstrated to be effective to maintain and potentially even increase product fineness and throughput, as long as the minimum safety gap is not reached.

It has been more than a year since the first case of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) was found. This coronavirus has infected more than 110 million people worldwide by the end of February, 2021, and several virulent as well as more spreadable mutant forms of SARS-CoV-2 have emerged subsequently. In the latter group, three variants B.1.1.7, B.1.351, and P1 lineages, have been reported. Using computer simulation, the present paper investigates the structural differences between the wild type SARS-CoV-2 spike protein and its Asn501Tyr (N501Y) mutant variant. Time-based structural changes between the receptor binding domains of these two species are also examined. The N501Y mutation is common to all the three aforesaid mutant variants.

With data for SARS-CoV-2 and with many countries entering the second wave of contagion required the improvement of the forecasting model, structuring its model to forecast the peak of the first and second contagion wave in Brazil. The Model Estimation for SARS-CoV-2 Peak Contagion (MESPC) was structured, capable of estimating the peak of contagion for SARS-CoV-2 in the first and second waves, as the main objective of this work. Using the MESPC model, it was possible to estimate, with a certain reliability degree, the peak of contagion for the first and second waves in Brazil, with one day difference from the real to the forecast. It is possible to use MESPC to forecast the peak of contagion for several regions, provided that the necessary structure and calibration are respected.

This article argues that despite a citation review is a rarely used research tool, this can be very useful to assess the impact of new research topics, both from the future research direction and the bibliometric perspectives. An explorative study is presented around the research area marked as Industry 4.0 with the conference paper mentioned in the title of this citation review. Even though the given reference paper is relatively recent, there are already twenty-seven citations listed among three different scholar databases. These are Google Scholar, ResearchGate and Semantic Scholar. In light of this, the article provides a bibliometric confirmation and analysis for the progression of the line of research adopted by de Giorgio et al. in the exploration of non-traditional methods using virtual reality technology and human-robot collaboration for adaptive applications in Industry 4.0. Furthermore, it represents a model for the authors’ self-development and an example of an unconventional approach to scientific work that may help improve related bibliometric research and scholar database strategies to index new articles and topics in the future.

Arterial hypertension is a health problem that affects millions of people around the world. Particularly in Chile, according to the last health survey in 2019, 28.7% of the population had this condition, and arterial hypertension complications cause one in three deaths per year. In this work, we have used molecular simulation tools to evaluate new compounds designed in silico by our group as possible anti-hypertensive agents, taking Neutral Endopeptidase (NEP) as a target, a key enzyme in the arterial hypertension regulation at the level kidney. We use docking experiments, molecular dynamics simulation, free energy decomposition calculations (by MM-PBSA method), and ligand efficiency analysis to identify the best anti-hypertensive agent pharmacokinetic and toxicological predictions (ADME-Tox). The energetic components that contribute to the complexes stability are the electrostatic and Van der Waals components; however, when the ADME-Tox properties were analyzed, we conclude that the best anti-hypertensive candidate agents are Lig783 and Lig3444, taking Neutra Endopeptidase as a target.

This paper presents results from numerical and experimental investigation on Charpy tests in order to point out failure mechanisms and to evaluate new polymeric blends PP+PA6+EPDM. Charpy tests were done for initial velocity of the impactor of 0.96 m/s and its mass of 3.219 kg and these data were also introduced in the finite element model. The proposed model take into account the system of four balls, including support and the ring of fixing the three balls and it has a finer discretization of the impact area to highlight the mechanisms of failure and their development in time. The constitutive models for four materials (polypropylene with 1% Kritilen, two blends PP+PA6+EPDM and a blend PA6+EPDM) were derived from tensile tests. Running simulations for each constitutive model of material makes possible to differentiate the destruction mechanisms according to the material introduced in the simulation, including the initiation and the development of the crack(s), based on equivalent plastic strain at break (EPS) for each material. The validation of the model and the simulation results was done qualitatively, analysing the shape of broken surfaces and comparing them to SEM images and quantitatively by comparing the impact duration, energy absorbed by the sample, the value of maximum force during impact. The duration of the destruction of the specimen is longer than the actual one, explainable by the fact that the material model does not take into account the influence of the material deformation speed in Charpy test, the model being designed with the help of tests done at 0.016 m/s (1000 mm/min) (maximum strain rate for the tensile tests). Experimental results are encouraging for recommending the blends 20% PP+42% PA6+28% EPDM and 60% PA6+ 40%EPDM as materials for impact protection at low velocity (1m/s). Simulation results are closer to the experimental ones for the more brittle tested materials (with less content of PA6 and EPDM) and more distanced for the more ductile materials (with higher content of PA6 and EPDM).

The growth of solid particles during liquid phase sintering was modeled by the Cellular Automata method. The binary phase diagram and Fickian approach for the diffusion process were applied to simulate the chemical composition variation in liquid and solid phases during sintering. The Oswald-Ripening effect was considered during the dissolution of the solid phase in the liquid phase. It is used to define the probability of solid-phase dissolution by the liquid phase and develop the model to simulate the alloy with solid solubility. So, the microstructure could be modeled in the liquid phase sintering process.

Curcumin is one of the bioactive metabolites of turmeric (Curcuma longa), known for its pleiotropic pharmacological actions, including antioxidant and anti-inflammation, anticholinesterase, immunomodulation, and neuroprotection. Substantial evidence suggests the therapeutic benefits of curcumin against neurodegenerative disorders, including Alzheimer’s disease (AD), acting on a diverse array of brain targets that make the molecular mechanisms complicated. System biology level-investigation could potentially present a comprehensive molecular mechanism to delineate the neuropharmacological action of curcumin. In this study, we used integrated system pharmacology and molecular simulation analysis to gain insights into the underlying mechanism of curcumin action against AD. Network pharmacology study identified curcumin-targeted potential cellular pathways such as phosphatidylinositol 3-kinase/protein kinase B (PI3K/Akt) signaling, neurotrophin signaling, toll-like receptor (TLR) signaling, and autophagy, and proteins such as tropomyosin receptor kinase B (TrkB), liver X-receptor-beta (LXR-β), estrogen receptor-β (ER-β), mammalian target of rapamycin (mTOR), TLR-2, N-methyl-D-acetate receptor subunit 2B (GluN2B), β-secretase and glycogen synthase kinase-3β (GSK-3β), which are intimately associated with neuronal growth and survival, immune response, and inflammation. Moreover, the molecular modeling further verified that curcumin showed a significant binding affinity to mTOR, TrkB, LXR-β, TLR-2, ER-β, GluN2B, β-secretase, and GSK-3β, which are the crucial regulators of molecular and cellular processes associated with AD. Together, the present system pharmacology and in silico findings demonstrate that curcumin might play a significant role in modulating AD-pathobiology, supporting its therapeutic application for the prevention and treatment of AD.

Precipitation downscaling is widely employed for enhancing the resolution and accuracy of precipitation products from general circulation models (GCMs). In this study, we propose a novel statistical downscaling method to foster GCMs’ precipitation prediction resolution and accuracy for monsoon region. We develop a deep neural network composed of convolution and Long Short Term Memory (LSTM) recurrent module to estimate precipitation based on well-resolved atmospheric dynamical fields. The proposed model is compared against GCM precipitation product and classical downscaling methods in the Xiangjiang River Basin in South China. Results show considerable improvement compared to the ECMWF-Interim reanalysis precipitation. Also, the model outperforms benchmark downscaling approaches, including 1) quantile mapping, 2) support vector machine, and 3) convolutional neural network. To test the robustness of the model and its applicability in practical forecast, we apply the trained network for precipitation prediction forced by retrospective forecasts from ECMWF model. Compared to ECMWF precipitation forecast, our model makes better use of the resolved dynamical field for more accurate precipitation prediction at lead time from 1 day up to 2 weeks. This superiority decreases along forecast lead time, as GCM’s skill in predicting atmospheric dynamics being diminished by the chaotic effect. At last, we build a distributed hydrological model and force it with different sources of precipitation inputs. Hydrological simulation forced with the neural network precipitation estimation shows significant advantage over simulation forced with the original ERA-Interim precipitation (with NSE value increases from 0.06 to 0.64), and the performance is just slightly worse than the observed precipitation forced simulation (NSE=0.82). This further proves the value of the proposed downscaling method, and suggests its potential for hydrological forecasts.

The increased consumption of food requiring thermoformed packaging means that the packaging industry demands customized solutions in terms of shapes and sizes to make the packaging unique. In particular, the food industry increasingly requires more transparent packaging, with greater clarity and a better presentation of the product features they contain. However, in turn, the differentiation of products is sought through the geometry and final finish of the product, as well as the arrangement of food inside the packaging. In addition, these types of packaging usually include ribs in the walls to improve physical properties, however they also affect the final aesthetics of the product. In accordance with this, this research study analyses by studying the mechanical properties of different relief geometries that can affect not only the aesthetics but also their strength. For this purpose, tensile and compression tests have been carried out. The results provide comparative data on the reliefs studied and show that there are different shapes, sizes and layout.

Turbulent flows over and within forest canopies have recently been modeled with success using Large Eddy Simulations (LES). Validation exercises against experimental data suggest that models can be applied with a high degree of confidence for many applications, mechanical and physiological plant/atmosphere interaction analysis, seed or pollen dispersal, wildfire spread and firebrand transport, or investigation of causes of eddy-covariance technique bias. Long distances required for shear-induced turbulence to equilibrate, result in the widespread use of cyclic boundary conditions in LES atmospheric boundary layer studies. Vegetation drag dissipates air momentum in the atmosphere, but equilibrium is often achieved through compensatory momentum source, supplied by macro-scale pressure gradient forcing. Unfortunately, both classical Ekman balance or simple spatially-constant pressure gradient techniques for implementing this forcing have major drawbacks in the context of cyclic boundary conditions for the applications listed above. Among them, it is difficult to specify aspects of the mean velocity profile such as a specific desired wind velocity and direction at a reference height. In the present paper, we propose a new technique for capturing the effects of a large-scale pressure gradient force (LSPGF) that can be used at stand scale and enables simulation of realistic and specifiable wind fields. Several variants of this LSPGF are developed and analyzed here and validated against experimental data. Although this LSPGF technique is developed in the context of HIGRAD/FIRETEC wildfire simulations, LSPGF can be used for any LES wind modeling application aimed at generating detailed stand-scale wind fields with resolved turbulence and shear profiles consistent with vegetation structure in the boundary layer.

Lightning strike can cause a considerable damage in aircraft parts made from semiconducting materials such as Carbon Fiber Reinforced Plastics (CFRPs). Therefore, in recent years, the lightning strike phenomenon has attracted the interest of the academic community and the aircraft industry. Until now, the problem has been addressed mainly experimentally, while the reported numerical works are very limited. In the present work, a coupled electro-thermal FE model has been developed using the ANSYS commercial FE code to simulate the lightning strike damage in unidirectional CFRP laminates due to the Joule heat flux phenomenon. The model is based on the SOLID69 thermoelectric element and applies a non-linear, time-transient analysis. The main input to the model is the thermal-electrical properties of the composite material which vary with temperature. Using the model, a parametric study on the effect of mesh density and peak intensity on the thermal damage has been performed. Three electrical lightning strikes of low (10 kA), medium (30 kA) and high peak intensity (40 kA) have been applied according to the SAE ARP 5412 standard. The electro-thermal model has been validated against a numerical model from the literature. The numerical results reveal that the increase of peak intensity leads to the increase of the area and penetration depth of matrix thermal damage (pyrolysis) as well as to the increase of the area of fiber damage (deterioration and ablation). Through progressive damage modeling, the residual tensile strength of the CFRP plate after being subjected to lightning strike of different peak intensity has been predicted. Lightning strike initial damage has been simulated by translating the thermal field into degradation of elastic properties of the lamina. The results show an increase in the accumulated matrix damage and a decrease of tensile strength due to the initial lightning strike damage. For the maximum peak intensity of 40 kA, a decrease in tensile strength of 4.8% has been predicted

Bimetallic nanoparticles are of interest since they lead to many interesting electrical, chemical, catalytic, and optical properties. They are particularly important in the field of catalysis since they show superior catalytic properties than their monometallic counterparts. The structures of bimetallic nanoparticles depend mainly on the synthesis conditions and the miscibility of the two components. In this work, PdPt alloyed-bimetallic nanoparticles (NPs) were synthesized through the polyol method, and characterized using spherical aberration (Cs) corrected scanning transmission electron microscopy (STEM). High-angle annular dark-field (HAADF)-STEM images of bimetallic nanoparticles were obtained. The contrast of images shows that nanoparticles have an alloy structure with an average size of 8.2 nm. Together with the characterization of nanoparticles, a systematic molecular dynamics simulations study, focused on the structural stability and atomic surface segregation trends in 923-atom PdPt alloyed-bimetallic NPs was carried out.

Current numerical methods for simulating biophysical processes in aquatic environments are typically constructed in a grid-based Eulerian framework or as an individual-based model in a particle-based Lagrangian framework. Often, the biogeochemical processes and physical (hydrodynamic) processes occur at different time and space scales, and changes in biological processes do not affect the hydrodynamic conditions. Therefore, it is possible to develop an alternative strategy to grid-based approaches for linking hydrodynamic and biogeochemical models that can significantly improve computational efficiency for this type of linked biophysical model. In this work, we utilize a new technique which links hydrodynamic effects and biological processes through a property-carrying particle model (PCPM) in a Lagrangian/Eulerian framework. The model is tested in idealized cases and its utility is demonstrated in a practical application to Sandusky Bay. Results show the integration of Lagrangian and Eulerian approaches allows for a natural coupling of mass transport (represented by particle movements and random walk) and biological processes in water columns which is described by a nutrient-phytoplankton-zooplankton-detritus (NPZD) biological model. This method is far more efficient than traditional tracer based Eulerian biophysical models for 3-D simulation, particularly for a large domain and/or ensemble simulations.

This paper describes a case study for applying of hybrid-electric propulsion system for a general aviation aircraft. The work was performed by a joint team of CIRA and the Department of Industrial Engineering of the University of Naples “Federico II”. Electric and hybrid electric propulsion for aircraft has gained widespread and significant attention over the past decade. The driver for industry interest has principally been the need to reduce emissions of combustion engine exhaust products and noise, but increasingly studies revealed potential for overall improvement in energy efficiency and mission flexibility of new aircraft types. The project goal was to demonstrate feasibility of aeronautic parallel hybrid-electric propulsion for a Light aircraft varying the mission profiles and the electric configuration. Through a creation, and application, of a global model, with software AMESim^®, in which it can be represented everything about the components chosen by the industrial partners, some interesting considerations are carried out. In particular, it was confirmed that with the only integration of state of the art technologies, for some particular missions, the advantages of aircraft hybrid-electric propulsion, for light aircraft, are notable.

During the recent decades, global warming by greenhouse gas evolution has attracted worldwide attention and evermore strict regulations thereon have become institutionalized as international policies. In the process, more environment-friendly power generation technologies have been developed utilizing fossil fuels with a view to timely commercialization. As one of such “clean coal” technology, Integrated Gasification Fuel Cell system is a promising power generation means and COS hydrolysis reactor is installed downstream of coal syngas to remove acidic gas constituents such as H2S and COS. The most significant design parameters affecting performance of the COS hydrolysis reactor were selected to be GHSV, (catalytic) reaction temperature, and length ratio and numerical modeling was performed considering heat and fluid flow transfer as well as chemical reaction kinetics. Effect of the selected design parameters on the variation of conversion rate and reactant gas mixture concentration were comprehensively investigated to predict performance of COS hydrolysis reactor. Stochastic modeling of reactor performance was finally performed using Monte Carlo simulation and linear regression fitting.

During speciation-with-gene-flow, a transition from single-locus to multi-locus processes can occur, as strong coupling of multiple loci creates a barrier to gene flow. Testing predictions about such transitions with empirical data requires building upon past theoretical work and the continued development of quantitative approaches. We simulated genomes under different evolutionary scenarios of gene flow and divergent selection, extending previous work with the additions of neutral sites and coupling statistics, allowing us to investigate if and how selected and neutral sites differ in the conditions they require for transitions during speciation. As the per-locus strength of selection grew and/or migration decreased, it became easier for selected sites to show divergence – and thus to rise in linkage disequilibrium (LD) with each other as a statistical consequence – farther in advance of the conditions under which neutral sites could diverge. Indeed, even very low rates of gene flow were sufficient to prevent differentiation at neutral sites. However, once strong enough, coupling among selected sites eventually reduced gene flow at neutral sites as well. To explore whether similar transitions might be detectable in empirical data, we used published genome resequencing data from three taxa of Heliconius butterflies. We found that allele-frequency outliers and F ST outliers exhibited stronger patterns of LD than the genomic background, as expected. The statistical characteristics of LD – likely indicative of the strength of coupling of barrier loci – varied between chromosomes and taxonomic comparisons. Broad qualitative agreement between the patterns we observed in the empirical data and our simulations suggests that selection drives rapid genome-wide transitions to multi-locus coupling, illustrating how divergence and gene flow interact along the speciation continuum.

Recent advances in sensor and platform technologies such as satellite systems, unmanned aerial vehicles (UAV), manned aerial platforms, and ground-based sensor networks have resulted in massive volumes of data is produced and collected about the earth. Processing, managing, and analyzing these data is one of the main challenges in 3D synthetic representation used in modeling and simulation (M&S) of the natural environment. M&S devices, such as flight simulators, traditionally require a variety of different databases to provide a synthetic representation of the world. M&S often requires integration of data from a variety of sources stored in different formats. Thus, for simulation of a complex synthetic environment, such as a 3D terrain model, tackling interoperability among its components (geospatial data, natural and man-made objects, dynamic and static models) is a critical challenge. Conventional approaches used local proprietary data models and formats. These approaches often lacked interoperability and created silos of content within the simulation community. Therefore, open geospatial standards are increasingly perceived as a means to promote interoperability and reusability for 3D M&S. In this paper, the Open Geospatial Consortium (OGC) CDB Standard is introduced. “CDB” originally refers to Common DataBase which is currently considered as a name with no abbreviation in the OGC community. The OGC CDB is an international standard for structuring, modeling, and storing geospatial information required in high performance modeling and simulation applications. CDB defines the core conceptual models, use cases, requirements, and specifications for employing geospatial data in 3D M&S. The main features of the OGC CDB Standard are described as run-time performance, full plug-and-play interoperable geospatial data store, usefulness in 3D and dynamic simulation environment, ability to integrate proprietary and open-source data formats. Furthermore, compatibility with the OGC standards baseline reduces the complexity of discovering, transforming, and streaming geospatial data into the synthetic environment and makes them more widely acceptable to major geospatial data/software producers. This paper includes an overview of OGC CDB version 1.0 which defines a conceptual model and file structure for the storage, access, and modification of a multi-resolution 3D synthetic environment data store. Finally, this paper presents a perspective of future versions of the OGC CDB and what the steps are for humanizing the OGC CDB standard with the other OGC/ISO standards baseline.

In this work, we examined the effect of tropospheric emissions on tropospheric ozone (O₃) by conducting three-dimensional (3D) chemistry transport model (CTM) simulations. For the control run, the CTM model simulates tropospheric O₃ levels with a complete set of anthropogenic, biomass burning, and vegetation emissions [8]. For the no-emission simulation, all anthropogenic, biomass burning, and vegetation emissions were turned off. Comparisons of results from these two simulations exhibit the emission impacts on the tropospheric O₃. In the no-emission simulation, distinctive low surface O₃ with concentrations less than 5 ppbv prevail over the Amazon basin, tropical South America, tropical South Africa, Southeast Asia. Transport of air from these land areas downwind contributes to the low O₃ over the remote marine boundary layer. In contrast, elevated O₃ levels over the extra-tropical remote marine boundary layer are less supported by the anthropogenic and biomass burning emissions but more sustained by the downward transport of O₃ from the stratosphere. These results demonstrate that the northern hemisphere continental areas (north of 30^◦N ), polar regions, and tropical continental regions are more sensitive to the tropospheric emissions. The northern hemisphere winter is mostly dominated by the stratospheric processes, while the tropospheric emissions dominate over the southern hemisphere tropical continental areas from tropics to 30^◦S latitudinal bands. The northern hemisphere continental regions are increasingly dominated by tropospheric emissions from spring, to reach maxima in summer, and started to reduce in autumn months.

The use of unmanned aerial vehicle (UAV) during emergency response of a disaster has been widespread in recent years and the terrain images captured by the cameras on board these vehicles are significant sources of information for such disaster monitoring operations. Thus, analyzing such images are important for assessing the terrain of interest during such emergency response operations. Further, these UAVs are mainly used in disaster monitoring systems for the automated deployment of sensor nodes in real time. Therefore, deploying and localizing the wireless sensor nodes optimally, only in the regions of interest that are identified by segmenting the images captured by UAVs, hold paramount significance thereby effecting their performance. In this paper, the highly effective nature-inspired Plant Growth Simulation Algorithm (PGSA) has been applied for the segmentation of such terrestrial images and also for the localization of the deployed sensor nodes. The problem is formulated as a multi-dimensional optimization problem and PGSA has been used to solve it. Furthermore, the proposed method has been compared to other existing evolutionary methods and simulation results show that PGSA gives better performance with respect to both speed and accuracy unlike other techniques in literature.

Abstract: Chitosan spherical scaffolds, derived from the deacetylation of chitin, are natural polymers with significant potential, though challenges remain in optimizing their properties. The use of chitosan as a carrier for the controlled release of iron chloride is not yet fully established, despite iron’s critical role in various essential biological processes, including as a component of metalloenzymes and in the maintenance of life. Methods: This study aimed to develop a novel protocol for synthesing chitosan scaffolds and to characterize their properties using analytical techniques. Additionally, the release profile of iron was modeled using two primary controlled-release mathematical models. Results: The results demonstrated successful synthesis and physicochemical characterization of the chitosan sphere scaffolds. These scaffolds exhibited appropriate topography for iron loading and cellular interaction, as confirmed by SEM analysis, and contained functional groups as identified by FTIR. The scaffolds were also semi-crystalline (XRD), showed controlled degradation, and were confirmed to be non-toxic biomaterials. Furthermore, the modeling of the controlled release of iron chloride adsorbed on the scaffold surface, as well as the modeling of iron chloride specimens using the MEDUZA software, was successfully conducted. A theoretical curve was generated from the experimental dose-response data collected over time, considering variations in pH and medium concentration. Conclusions: In conclusion, a novel protocol for chitosan-based carriers was successfully developed, enabling thorough physicochemical characterization and modeling of both absorption and controlled release.

Background/Objectives: Traditional neurosurgical training involves a steep learning curve. The introduction of advanced simulation technologies, such as virtual reality (VR), provides an alternative method for skill acquisition, allowing for repeated practice and objective assessment. This study focuses on evaluating the learning curve associated with lumbar pedicle Kirschner wire insertion using a virtual fluoroscopic simulator among neurosurgical residents. Methods: Eighteen neurosurgery residents and two interns participated in this study. Participants’ initial skill levels were assessed through a questionnaire. Performance metrics, including insertion accuracy, time, and the number of virtual X-ray scans, were recorded across multiple attempts until a “practical learning plateau” was reached. Statistical analyses were conducted to model learning curves, assess the correlation between pre-training experience and performance. Results: The average number of attempts required to stabilize performance was 5.61. Learning rates varied, with some residents showing rapid improvement while others progressed more slowly. Higher accuracy in wire placement correlated with reduced usage on X-rays over time. However, experienced residents did not necessarily learn faster, indicating potential challenges in adapting to new simulation-based methods. Post-training feedback highlighted the simulator’s utility in increasing confidence and skill levels, although some limitations in anatomical accuracy were noted. Conclusions: This study demonstrates the potential of virtual simulation to enhance neurosurgical training by providing a controlled environment for repeated practice and objective feedback. Simulation-based training can effectively complement traditional methods, though individualized approaches may be necessary to accommodate varying learning rates among residents. Further refinement of simulation tools and their integration into standard training curricula are recommended.

Purpose: this paper evaluates the effect of thermo-formed aligners with complementary biomechanical attachments (CBA) on periodontal ligaments (PDL) during the expansion process of the maxillary arch using simulations based on the finite element method (FEM). Methods: four types of teeth (canine 3, premolar 4, premolar 5 and molar 6) were modeled using 3D CAD. In addition, aligners, CBAs and PDL were also 3D modeled. With this information, a FEM model was generated, and a clinical rehabilitation scenario was simulated. For the validation of the results, a comparison with medical records was performed. Results: for canine 3, the displacement was 0.134 mm with a maximum stress of 4.822 x10-3MPa in the amelocemental junction. For premolar 4, the displacement was 0.132 mm at a maximum stress of 3.273x10-3MPa in the amelocemental junction. Premolar 5 had a displacement of 0.129 mm and a stress of 1.358 x10-3MPa at 1 mm from the amelocemental junction. Molar 6 had a displacement of 0.124 mm and a maximum stress of 2.440 x10-3MPa. Conclusions: The simulations showed that the use of CBA reduces tooth tipping. The model with Vestibular CBA presented the best results in terms of the dental movement of expansion of the maxillary arch with the use of thermoformed aligners. Significance: Considering the difficulty of performing in vivo tests that evaluate the configuration effectiveness of the different CBA alternatives in thermoformed aligners, FEM techniques were used to reduce time and costs, and get accurate results with minimal errors.

The growth of photosynthetic organisms requires specific ranges of temperature and photosynthetically active radiation that are technically difficult to achieve and control, especially in outdoors cultures. In such cases, a typical meteorological sequence can be a useful tool to estimate the growth of photosynthetic organisms. This work proposes a new methodology based on long-term meteorological sequences to simulate the growth of photosynthetic organisms. A case of study that addresses the simulation of the growth of microalgae (Chlorella vulgaris) in Riosequillo, north of the Madrid region (Spain), is shown for the four seasons of the year, and these estimates are then compared with the observed results of an experimental microalgae culture in domestic wastewater. The results also show great agreement with the probability distribution function of the biomass concentration per day, obtaining the best results for typical meteorological sequences of summer and spring. The methodology seems to confirm the representativeness of typical meteorological sequences and also allows the identification of the most likely production scenarios for the feasibility analysis of projects, which has potential application in decision-making processes.

or the first time, this communication is intended to perform the possible biological role of natural compound Hypericin, in the Crystal Structure of dual-specificity tyrosine phosphorylation regulated kinase 2 (DYRK2), by Molecular and Dynamic Simulation. From Docking analysis by Autodock Vina and Autodock 4, Hypericin shows a significant ability to binds to DYRK2 protein, an important receptor for cell growth and development. Indeed, from docking studies Hypericin reports a binding energy value of about -13 kcal/mol and Estimated Inhibition Constant (Ki)of ca 1nM . Regarding MD simulation.From our results, this theoretical research it could has excellent future implications in the fight against cancer disease.

The distribution of oil and gas phases around ball-raceway local regions is an important basis and foundation for determining whether a bearing is sufficiently lubricated. To obtain the oil phase distribution law in the inner raceway-ball contact local region (IBCR) and outer raceway-ball contact local region (OBCR) of the under-race lubrication ball bearing, the numerical simulation method is used. The effects of bearing rotation speed, oil flow rate, oil viscosity and oil density on these two regions are studied. The results indicate that the oil phase exhibited significant periodic changes in both time and space. Compared with that in the IBCR, the oil phase distribution in the OBCR is more uniform. Increasing the bearing rotation speed and reducing the oil flow rate made the IBCR and OBCR more uniform. Changing the oil viscosity only alters the distribution pattern of the OBCR. The oil density may not affect the fluid flow state or the oil phase distribution in the bearing.

The elderly population is particularly susceptible to myocardial damage caused by heat stress (HS). With the continuous increase in global temperatures, this poses an undeniable challenge to human health. This study aimed to investigate the therapeutic effect of Shikimic Acid (SA) in treating HS-induced myocardial damage through network pharmacology, molecular docking, molecular dynamics (MD) simulations, and in vitro experiments. Network pharmacology analysis revealed that SA alleviates the inflammatory response in the heart muscle associated with HS by targeting 60 disease-related targets, such as TP53, TNF, and IL-6. The tumor proteoglycan, the PI3K-Akt signaling pathway, and hepatitis B were identified as the primary therapeutic pathways. Molecular docking and MD simulation results confirmed that SA can stably bind to both TNF (-6.642 kcal/mol) and IL-6 (-7.261 kcal/mol), and the complexes of Shikimic Acid-IL-6 and Shikimic Acid-TNF did not undergo significant changes within 100 ns. In addition, the in vitro experiment showed that 250 μM SA significantly increased the survival rate of HL-1 cells exposed to 43°C for 2 h by 71.1% and promoted the proliferation of HL-1 cells by 30.7%. Overall, these findings provide substantial evidence for the therapeutic potential of SA in HS-induced myocardial damage.

This paper adopts a systems firm-centered perspective on the environmental assessment of recyclable glass and PET soft drink containers. We employ LCA and discrete-event simulation modelling for the environmental assessment of the two soft drinks packaging alternatives in operational terms, over the entire supply chain, over a period of three years. The assessment is based on real data collected from a large soft-drinks producer and its suppliers. The research and practice contribution of the paper is twofold: first, it introduces a methodological framework for environmental assessment of companies’ packaging environmental impact under different product and operations strategies, and secondly, it provides a holistic environmental assessment of the two packaging materials (PET and glass) taking into account specific operational issues, such as product mix and recycling and reuse options, and activity interdependences and stochasticity. The results of the simulation experiments confirm at system level, for glass, the importance for sustainability, to increase the number of reuse cycles and the percentage of used bottles collected for refilling, whereas for PET, to increase the percentage of recycled PET in new bottles.

This paper focuses on determining the State of Charge (SOC) of lithium-ion batteries when operating and the influence the State of Health (SOH) has on SOC determination. The paper studies the effects of the discharge rate on the battery performance and how it modifies the evaluation of the SOC. The article also analyzes the effects of battery aging on the determination of SOC. The online determination of SOC in lithium-ion batteries uses the linear behavior of battery discharge and how the discharge rate modifies the battery voltage slope. The paper develops a simple algorithm that relates the SOC of the battery with the online battery voltage. The proposed measurement method uses a very short controlled discharge at a specific rate that avoids unexpected interferences with the current operation of the battery during charge or discharge. We conducted a simulation process to evaluate the evolution of the SOC in Li-ion batteries for different operating stages. Experimental tests validate the proposed methodology, showing a close agreement between theoretical values and experimental results with 98% accuracy. The paper also deals with the determination of the aging factor in lithium batteries as a critical parameter to calculate the SOC. The method determines the aging factor using specific simulation for this goal. The results are compared to values obtained in an experimental test within high agreement (>93%). The proposed model applies to almost any lithium battery and is validated for a wide range of Battery State of Health, up to 50%, within accurate prediction, higher than 90%.

Progress in laser-driven proton acceleration requires increasing the proton maximum energy and laser-to-proton conversion efficiency, while reducing the divergence of the proton beam. However, achieving all these qualities simultaneously has proven challenging experimentally, the increase in beam energy often coming at the cost of beam quality. Numerical simulations suggest that coupling multi-PW laser pulses with ultrathin foils could offer a route for such simultaneous improvement. Yet experimental investigations have been limited by the scarcity of such lasers and the need for very stringent temporal contrast conditions to prevent premature target expansion before the pulse maximum. Here, combining the newly commissioned Apollon laser facility that delivers high-power ultrashort (∼24fs) pulses, with a double plasma mirror scheme to enhance its temporal contrast, we demonstrate the generation of up to 35 MeV protons with only 5 J of laser energy. This approach also achieves improved laser-to-proton energy conversion efficiency, reduced beam divergence, and optimized spatial beam profile. Therefore, despite the laser energy losses induced by the plasma mirror, the proton beams produced by this method are enhanced on all accounts compared to those obtained under standard conditions. Particle-in-cell simulations reveal that this improvement results from the intensified electrostatic field caused by a more compact hot-electron distribution.

Laser-Powder Directed Energy Deposition (DED-LB/Powder) is an additive manufacturing process that is gaining popularity in the manufacturing industry due to its numerous advantages, particularly in repairing operations. However, its application is often limited to case studies due to some critical issues that need to be addressed, such as the degree of internal porosity. This paper investigates the effect of the most relevant process parameters of the DED-LB/Powder process on the level and distribution of porosity. Results indicate that, among the process parameters examined, porosity is less affected by travel speed and more influenced by powder mass flow rate and laser power. Additionally, a three-dimensional finite element transient model was introduced, which was able to predict the development and location of lack-of-fusion pores along the building direction.

Earthquake-triggered landslides are one of the most significant hazards worldwide. These landslides, involving small or large volumes, can develop in debris flow or avalanche with high mobility and long-runout distance. The motion processes of this kind of landslide also quite complicated. This study reproduced the motion processes of two landslides using the LS-RAPID program. The Aso Bridge landslide occurred on April 16, 2016, with rapid and long-runout distance characteristics. The Kataragai landslide occurred on April 9, 2018, travelling with flow-like behavior. Through field investigations and laboratory experiments, features and mechanical parameters of these two landslides were obtained. In the LS-RAPID program, the pre-failure models and motion processes of these two landslides were established and reproduced. Results indicated that sliding speed and travelling morphology at different intervals were considered as two indicators to describe their motion process. However, while sliding speed of these two landslides have significant differences with sliding speeds of actual landslides, the final morphologies after failure were consistent with those observed in the field investigation.

The development of accurate dynamic battery pack models for electric vehicles (EVs) is critical for the ongoing electrification of the global automotive vehicle fleet, since these serve as a key element in the energy performance of an EV powertrain system. The Equivalent Circuit Model (ECM) technique at the cell level is commonly employed for this purpose, combining accuracy and efficiency in the representation of battery operation within the broader powertrain system. In this study, a second-order ECM model of a battery cell is being developed using Modelica, an equation-based modeling language. Parameter lookup tables at multiple levels of state of charge (SoC), extracted from Li-ion battery cells with 4 different commonly used cathode materials, have been utilized. This approach allows for a representation of the battery systems that are used in a wide range of commercial EV applications. To verify the model, an integrated EV model is developed and simulation results of the FTP75 driving cycle have been compared against an equivalent application in MATLAB Simulink. The findings demonstrate a close match between the results obtained from both software across different system points. Specifically, the maximum deviation of SoC is limited to 0.08% and the maximum value of relative voltage deviation is 1.4%. The verified model enables the exploration of multiple possible architecture configurations of EV powertrains with Modelica.

Shear dynamics simulation under extreme pressure was used to optimise the composition of ester-based lubricant base oil and extreme pressure additives. As a result, the ester-based lubricant in the weak-gel drilling fluid achieves reduction and increases the efficiency in drilling construction, and the field operation efficiency improves. The results of base oil lubrication simulation show that three base oils, namely, methyl oleate, ethyl oleate and butyl oleate, can be stably adsorbed on the surface layer of the shear surface. Methyl oleate has the lowest system temperature after shear stabilisation and has a high load-bearing capacity. The shear stress of methyl oleate decreases by changing the initial shear temperature and speed. It increases by 6.36 MPa when the speed increases from 10 m/s to 30 m/s. At this time, the shear stress of butyl oleate increases by 10.11 MPa. The results of the four-ball friction experiments show that the radius of the abrasion spot of methyl oleate is 179.83 μm, which is smaller than that of the other two base oils. Moreover, the friction coefficient of methyl oleate is 0.0018, which is approximately 1/3 of that of butyl oleate. Methyl oleate has better lubrication efficiency. The shear simulation results are consistent with the experimental results. The simulation can be used for the molecular design of lubricant materials. The oleic acid amide–containing amine group and the glyceride oleic–containing hydroxyl group were selected as the extreme pressure functional components for shear simulation. Results show that the shear stress of oleic acid amide is much lower than that of oleic acid glyceride when the initial shear temperature and speed change. The extreme pressure lubrication component–containing amine group is better than the extreme pressure lubrication material–containing hydroxyl group. The effects of different oleamide contents in the two-component mixtures on the lubricating properties were investigated through shear simulation, with methyl oleate as the base oil and oleamide as the extreme pressure functional component. The simulation results show that the lubricant has the optimal shear stress when 10% oleamide is added to the lubricant. The base properties of the lubricant were tested using a mixture of 90% methyl oleate and 10% oleamide, formulated as a lubricant. Results show that the friction coefficient can be reduced to 0.03 when 0.5% of the lubricant is added to the base mud. Moreover, the lubricant film formed shows high strength. Then, 1% lubricant was added to the weak-gel drilling fluid to evaluate the effect of the lubricant on the gel structure of the drilling fluid. Results show that adding lubricant does not affect the rheological properties of the drilling fluid. The gel structure of the system also remains stable even after 7 days of continuous ageing. The results of the field experiments in Hua3-01 well show that adding 1% ester-based lubricant to the field drilling fluid reduces the drilling friction by 33%. Thus, the efficiency of directional side drilling can be effectively improved, complicated accidents, such as poor starting and stopping of drilling and stuck jamming, can be avoided, and the goals of reducing quantity and increasing efficiency can be completed.

Data obtained by Direct Numerical Simulations (DNS) of pressure-driven turbulent channel flow are studied in the range 180 ≤ Reτ≤ 10,000. Reynolds number effects on the Mean Velocity Profile (MVP) and second order statistics are analyzed with a view of finding logarithmic behavior in the overlap region or even further from the wall, well in the boundary layer’s outer region. Values of Kármán constant for the MVPs and the Townsend-Perry constants for the streamwise and spanwise fluctuation variances are determined for the Reynolds numbers considered. A data-driven model of the MVP, proposed and validated for zero pressure gradient flow over a flat plate, is employed for pressure-driven channel flow by appropriately adjusting Coles’ strength of the wake function parameter, Π. There is excellent agreement between the analytic model predictions of MVP and the DNS-computed MVP as well as of the Reynolds shear stress profile. The skin friction coefficient Cf is calculated analytically. The agreement between the analytical model predictions and the DNS-based computed discrete values of Cf is excellent.

Industrial Control Systems (ICS) are integral to managing and optimizing processes in various industries, including manufacturing, power generation, and more. However, the scarcity of widely adopted ICS datasets hampers research efforts in areas like optimization and security. This scarcity arises due to the substantial cost and technical expertise required to create physical ICS environments. In response to these challenges, this paper presents a groundbreaking approach to generating synthetic ICS data through a data-driven ICS network simulation. We circumvent the need for expensive hardware by recreating the entire ICS environment in software. Moreover, rather than manually replicating the control logic of ICS components, we leverage existing data to autonomously generate control logic. The core of our method involves the stochastic setting of setpoints, which introduces randomness into the generated data. Setpoints serve as target values for controlling the operation of the ICS process. This approach enables us to augment existing ICS datasets and cater to the data requirements of machine learning-based ICS intrusion detection systems and other data-driven applications. Our simulated ICS environment employs virtualized containers to mimic the behavior of real-world PLCs and SCADA systems, while control logic is deduced from publicly available ICS datasets. Setpoints are generated probabilistically to ensure data diversity. Experimental results validate the fidelity of our synthetic data, emphasizing its ability to closely replicate temporal and statistical characteristics of real-world ICS networks. In conclusion, this innovative data-driven ICS network simulation offers a cost-effective and scalable solution for generating synthetic ICS data. It empowers researchers in the field of ICS optimization and security with diverse, realistic datasets, furthering advancements in this critical domain. Future work may involve refining the simulation model and exploring additional applications for synthetic ICS data.

An algorithm is presented for a micro-model of a mining dump truck movement, which allows determining the optimal speed and acceleration of a vehicle, considering the change of the road grade. The structure of the simulation macro-model of an excavator-and-dump truck complex has been developed. The procedure for integrating a micro-model of a dump truck movement into a simulation model is shown. As a result of a series of experiments with a macro-model, the influence of open pit roads grade on the performance and efficiency of excavator-and-dump truck complexes was established. The necessity of considering in simulation excavator-and-dump truck complexes the speed regulation of dump trucks depending on the change in road grade is shown.

The continuous casting tundish is non-isothermal due to heat losses and temperature variation from the inlet stream generating relevant convection forces. This condition is commonly avoided through qualitative fluid dynamic analysis only. This work searches to establish the conditions for which non-isothermal simulations are mandatory or for which isothermal simulations are enough to accurately describe the fluid dynamics inside the tundish by quantifying the buoyant and inertial forces. The mathematical model, simulated by CFD software, considers the Navier-Stokes equations, the realizable k- model for solving the turbulence, and the Lagrangian discrete face to track the inclusion trajectories. The results show that temperature does not significantly impact the volume fraction percentages or the mean residence time results, nevertheless, bigger velocity magnitudes under non-isothermal conditions than in isothermal conditions and noticeable changes in the fluid dynamics between isothermal and non-isothermal cases in all the zones where buoyancy force dominates over inertial forces were observed. Because of the results, it is concluded that isothermal simulations can accurately describe the flow behavior in tundishes when the flow control devices control the fluid dynamic, but the simulation without control devices or with a weak fluid dynamic dependence on the control devices requires non-isothermal simulations.

This work aims at improving surface integrity and LCF life of machined Inconel 718. The correlation between the LCF life of Inconel 718 and various states of machined surface integrity is explored. In this paper, the surface integrity of Inconel 718 specimens is enhanced by low plasticity burnishing (LPB). The LCF life with different surface integrity specimens is predicted by micro-macro finite element method (FEM). Firstly, the LCF specimens with different surface integrity are machined by turning (turned specimen), polishing (matrix specimen) and LPB process (LPBed specimen). Secondly, the LCF experiment is carried out to reveal the effect of surface integrity on LCF life. Finally, the LCF micro-macro FEM model is proposed to predict the LCF of machined Inconel 718 specimens. The representative volume element (RVE) model is established based on the measured surface integrity and microstructure of Inconel 718 specimens. The effect of surface integrity on LCF life is transformed to equivalent load. The micro-macro FEM model combined with Tanaka-Mura dislocation crack initiation theory and extended finite element method (XFEM) is applied to predict the LCF life the machined specimens. The study results show that the LCF life of LPBed specimens can be improved by 90.5% and 36.1% compared with that of turned specimens and polished matrix specimens, respectively. The errors between FEM prediction results and experimental results are 13.1%, 9.2% and 12.2%, respectively. The proposed micro-macro FEM model could be utilized to predict the LCF life of Inconel 718 with different surface integrity, and further to apply the LCF life prediction in industry.

In this paper we investigate in different scenarios the feasibility of using massive multiple-input multiple-output (mMIMO) with Reconfigurable Intelligent Surfaces (RISs) to boost the throughput and coverage performances with high energy efficiency, considering sub-6 GHz, mmWave and THz bands. With that objective, a centralized radio access network (C-RAN) suitable for beyond fifth generation (B5G) systems is considered, where we integrate the base stations (BSs) with multiple RISs and devices or user equipment. RISs with a large number of quasi-passive reflecting elements constitute a low-cost approach capable of shaping the radio wave propagation and improve wireless connectivity. We consider a scenario where multiple RISs are combined with mMIMO in the uplink in order to provide connectivity to Smart City (thousands of active low power devices) wirelessly, in the 3.6GHz and 28GHz bands. We also address a scenario where RISs are adopted with mMIMO in the downlink so as to offer connectivity to a Stadium with Pitch, (thousands of active user equipment) in the 28GHz band. Finally, we have also studied the connectivity at 100GHz of a Factory where several RIS panels replacing most of the BSs equipped with mMIMO assure improved throughput and coverage. We concluded that RISs are capable of improving the performance in any of these analyzed scenarios at the different frequency bands, justifying that they are a key enabling technology for 6G.

This study investigates the effect of Re addition on the microstructure evolution and oxidation resistance of Co-Cr-Ta-Ti-C alloys. The alloys tested in this study consist of a Co-rich matrix with mixed HCP and FCC phases, together with TaTiC2 and Ti-based carbides. The addition of Re promotes the precipitation and growth of a CoCr-rich σ phase. Differential thermal analysis (DTA) showed that the melting temperatures did not change drastically up to 10 at% Re addition, whereas 15 at% Re addition significantly increased the melting temperature of the alloys. Oxidation tests in air at 1200°C showed that excessive Re content could lead to deterioration in oxidation resistance, mainly due to the accelerated formation of volatile Re oxides.

In this paper, we propose a method for the generation of simulation test scenarios for autonomous driving. Based on the requirements of standard regulatory test scenarios, we can generate virtual simulation scenarios and functional scenario libraries for autonomous driving, which can be used for simulation verification of different ADAS functions. Firstly, the design operation domain (ODD) of the functional scenario is selected and the weight values of the ODD elements taken are calculated; then a combination test algorithm based on parameter weights is improved to generate autonomous driving virtual simulation test cases for the ODD elements, which can effectively reduce the number of generated test cases compared with the traditional combination test algorithm; then the traffic participant elements under each test case are Then, the values of the subelements under the traffic participant element in each test case are sampled and clustered to obtain hazard specific scenarios. Finally, the specific scenarios are applied to the automatic emergency braking (AEB) system on the model-in-the-loop (MIL) testbed to verify the effectiveness of this scenario generation method.

The mechanical behavior, microstructures as well as the crystallographic textures of the Ti57-Nb43 alloy were investigated on cylindrical specimens compressed at high temperatures, in the range of 700-1000 °C, and strain rates between 0.001 and 1.0 s-1. Hardening, followed by softening behaviours were observed as a function of strain, due to the occurrence of dynamic recrystallization/recovery in hot deformation. The modified five-parameter Voce type equation described well the stress-strain curves, but for the present alloy, it was also possible with only four parameters. A new two-variables polynomial function was employed on the four parameters that described well the flow curves as a direct function of temperature and strain rate. It permitted to reduce the number of parameters and had the predictive capacity for the flow stress at any temperature, strain, and strain rate in the investigated range. The crystallographic textures were similar at all temperatures with an increase of intensity from 900 °C. The textures could be characterized by a double <100> and <111> fiber and a unique component of (001)<110>, the latter inherited from the initial hot rolling texture. Viscoplastic polycrystal self-consistent deformation modeling reproduced the measured textures showing that dynamic recrystallization did not alter the development of the deformation texture, only increased it intensity.

This research delves into the impact of complex low-speed wake flow structures on the aerodynamic characteristics of objects downstream. It employs the proper orthogonal decomposition (POD) method and the domain precursor simulation method to compare traditional methods and validate this approach. The study generates several flow structures of parallel dual-cylinder wakes with different scales and spacing. The variations in the aerodynamic coefficient of three downstream objects at various times passing through wakes of varying scales are appropriately compared and analyzed. The study establishes that the wake with a cylinder spacing of G=1.5 has a more compact and concentrated modal structure than that with a cylinder spacing of G=0.35. Smaller objects are more responsive to the wake flow structure with a spacing of G=1.5, whereas larger objects respond more to the flow structure with a spacing of G=0.35. The achieved results also reveal that the aerodynamic force coefficients of objects passing through the wakefield at different times are closely related to the temporal characteristics of the wake flow structure with different scales.

For enhancing the efficiency of cantilever casting the construction in the bridge, a novel rhombus traveling track of hanging basket was developed and optimized. The civil software titled Midas was applied to analyse the mechanical properties of the hanging basket with full load and control load. The strength and distortion of the walking mechanism were within the specified range when the maximum beam unit internal force of 149.69Mpa, which was less than the allowable stress of steel 175Mpa, and the anti-overturning safety factor of the hanging basket was 2.5 to meet the requirements. Through the comparative analysis of the key components and the finite element calculation, it was found that there was about 30% redundancy in the structure performance. Therefore, further optimization of each structure was carried out, and the front elevation of the main truss of 20° was achieved. It obtained the best performance in all aspects.

The objective of this study is to investigate the use of excavation behavior prediction and analysis software in the field of civil en-gineering. PLAXIS and SoilWorks, widely used in the engineering and academic communities, were employed as research tools for analyzing gravel layers and deriving appropriate ranges of soil elastic modulus for different software programs. By collecting excavation cases in the Xindian area of New Taipei City, Taiwan, and conducting deep excavation analysis using the displacement of retaining walls, this study provides recommended ranges for localized selection of soil elastic modulus. The suggested range for PLAXIS is 7,840 N/m² to 9,800 N/m², while Soil-Works suggests a range of 2,450 N/m² to 3,430 N/m². These ranges allow for reasonable estimation of maximum deformations during the final excavation stage. Based on the research findings, it is recommended that engineers refer to the provided ranges when selecting soil elastic modulus for excavation analysis in gravel layers using different soft-ware programs in the Xindian area of Taiwan to improve the accuracy of deformation predictions during the final excavation stage. These results serve as important references for engineers and contribute to the effective prediction and management of excavation behavior in civil engineering projects.

Our aim is to provide an insight of the procedures and the dynamics that lead the spread of contagious diseases through populations. Our simulation tool can increase our understanding on the spatial parameters which affect the diffusion of a virus. SIR models are based on the hypothesis that populations are “well mixed”. Our model constitutes an attempt to focus on the effects of the specific distribution of the initially infected individuals through the population and provide insights, considering the stochasticity of the transmission process. For this purpose, we represent the population using a square lattice of nodes. Each node represents an individual that may or may not carry the virus. Nodes that carry the virus can only transfer it to susceptible neighboring nodes. This important revision of the common SIR model provides a very realistic property: the same number of initially infected individuals can lead to multiple paths, depending on their initial distribution in the lattice. This property creates better predictions and probable scenarios to construct a probability function and appropriate confidence intervals. Finally, this structure permits realistic visualizations of the results to understand the procedure of contagion and spread of a disease and the effects of any measures applied.

Abstract: An attractive application of crude glycerol is in the generation of biomethane by means of anaerobic co-digestion, involving the decomposition of the organic matter in two or more substrates by bacteria and archaea, in the absence of oxygen. Thus, the objective of this work was to evaluate the potential of neural networks and fuzzy logic to predict the production of biomethane from the anaerobic co-digestion of glycerol and/or sugarcane molasses. Firstly, a reactor model was implemented using Scilab, with Monod kinetics involving two substrates and an intermediate (M2SI model), to generate a database for subsequent fitting and evaluation of neural and fuzzy models. The neural network package of Matlab was used. Fuzzy modeling was applied using the Takagi-Sugeno approach available in the ANFIS package of Matlab. The biomethane production results simulated by M2SI were used in neural network modeling, firstly employing a “generic” network applicable to all 8 scenarios. A very good fit was obtained (R²>0.99). Excellent performance was also observed for specific artificial neural networks (one for each condition). The parameters of the M2SI model for the 8 different conditions were also mapped using a neural network, as a function of the organic material composition. A fit with R²>0.99 was obtained using 25 neurons. In the case of the fuzzy logic, RMSE of 18.88 mL of methane was obtained with 216 rules, which was a value lower than 0.5% of the order of magnitude of the accumulated methane. It could be concluded from the results that fuzzy logic and artificial neural networks offer excellent ability to predict methane production, as well as to parameterize the M2SI kinetic model (using neural networks).

The current work investigates the auxetic tensile deformation behavior of the inversehoneycomb structure with 5 × 5 cells made of biodegradable poly(butylene adipate-coterephthalate) (PBAT). Fused deposition modeling, an additive manufacturing method, produced such specimens. Residual stress (RS) and warpage, more or less, always exist in such specimens due to layer-by-layer fabrication, i.e., repeated heating and cooling. The RS influences the auxetic deformation behavior, but its measurement is challenging due to the very fine structure. Instead, the finite-element(FE)-based process simulation realized by an ABAQUS plug-in numerically predicts the RS and warpage. The predicted warpage shows a negligible slight deviation compared to the design topology. This process simulation also delivers the temperature evolution of a small volume material, revealing the local cyclic heating and cooling. The achieved RS serves as the initial condition for the FE model used to investigate the auxetic tensile behavior. With the outcomes from FE calculation without considering RS at hand, the effect of the RS on the deformation behavior is discussed for the global force-displacement curve, the structural Poisson’s ratio evolution, the deformed structural status, the stress distribution, and evolution, where the first three and the warpage are also compared with experimental results. Furthermore, the FE simulation can easily provide the global stress-strain flow curve with the total stress calculated from the elemental ones.

Flood events are becoming more severe, causing significant problems to human communities, including physical, psychological, and material damage. For both flood forecasting in emergency response situations and flood mapping, georeferencing and data curation are paramount in the context of prevention or preparedness. Hence, data display, data management, and articulation with numerical simulation results must occur on GIS platforms. Our research is motivated by recent advances in Web and GIS technologies, social sensing and high-performance computing, and an envisaged wider availability of remote sensing data. This paper presents and discusses an innovative Web GIS platform named "RiverCure Portal" or "RCP" for short. This platform combines observations and hydrodynamic modelling tools to support various stages of the flood risk management cycle, including operational response, emergency preparedness, and risk assessment. RCP is a multi-organisation, multi-context digital platform with flexible configuration features to define and support multiple sensor types and modelling options, satisfying the various needs of different organisations and stakeholders. In addition, this paper discusses the RiverCure Approach, which encompasses the following tasks directly supported by the RCP platform: defining the context and involved geometries, associating sensors to the context, pre-processing and generating the context mesh, defining the simulation event, running the simulation event, and analysing the results from the simulation event. Thus, the RCP streamlines and simplifies data analysis and simulation procedures to meet decision-makers' needs. The novelties discussed in this paper include the design and discussion of a Web GIS platform that allows (i) to manage flood data and results of simulations at several contextual levels by different stakeholders such as domain experts, decision-makers, researchers, or students; (ii) to process and curate sensed data obtained from physical and social sensors; and (iii) update the state and values of the parameters of simulation tools through continuous data assimilation techniques for forecasting purposes. Finally, this paper supports the explanation and discussion with a running example, "Águeda 2016 flood" event, which dataset is publicly available for further study and experimentation.

The problem of optimal scheduling in a system with parallel queues and a single server has been extensively studied in the queueing theory. However, such systems have mostly been studied by assuming homogeneous attributes of arrival and service processes, or in heterogeneous case a Markov random process was usually assumed. In this paper, we explore the possibility of combining simulation and neural network paradigms for optimal scheduling in a heterogeneous system with an arbitrary inter-arrival and service time distributions. The service of any queue by the server is exhaustive. Further routing of the server after the queue has been emptied is as instructed by the trained neural network. Any change in the queue that currently has a server is accompanied by a switching cost. The simulated annealing optimization algorithm which is used to optimize the parameters of the neural network was adapted for numerically evaluated average cost function. A Markov decision problem was formulated for the corresponding markovian queueing system to verify the results of solving the optimization problem. In addition to comparing the actual values of the average cost, the parameter values of the neural network trained on the optimal control policy of the Markov model are also used to determine the domains of parameters required for the simulated annealing defined on a finite discrete domain. Numerical analysis shows the effectiveness of this approach. Moreover, a comparison of the results for different distributions illustrates the insensitivity of the optimal control policy to the shape of the distributions for the same two first moments. Thus, the optimal control policy for an exponential model can be used as a suboptimal one for the general system.

With the aim to improve cladding coating quality and prevent cracking, this paper established an extreme high-speed laser cladding thermo-mechanical coupling simulation model to study the evolution of the temperature field and residual stress distribution. Process parameters that impacted the macroscopic morphology of single-pass coatings were investigated. Numerical calculations and temperature field simulations were performed based on the process parameter data to validate the effect of the temperature gradient and cooling rate on the coating structure and the residual stress distribution. The results showed that a good coating quality could be achieved using a laser power of 2400 W, a cladding rate of 20 m/min, and a powder feeding rate of 20.32 g/min. The coatings’ cross-sectional morphology corresponded well with the temperature distribution predicted by numerical modeling of the melt pool. The microstructure of the molten coatings is affected by the temperature gradient and cooling rate, which vary greatly from the bottom to the middle to the top. Maximum residual stress appears between the bonding region of the coatings and the substrate, and the coatings themselves have significant residual stress in the form of tensile strains that are mostly distributed in the direction of the laser cladding speed.

Different inlet structures have a significant impact on the internal flow characteristics of a solid-magnesium powder water ramjet engine. Based on the magnesium-water reaction model, a computational fluid dynamics (CFD) method is applied to establish a numerical simulation method for the internal flow field of the engine, and the internal flow characteristics of the engine under different inlet structure conditions are studied. The simulation results show that high-temperature gas can effectively promote the ignition of magnesium powder at the top of the combustion chamber, while accelerating the evaporation of the first inlet water and increasing the combustion rate of magnesium powder. The secondary inlet has the most significant effect on the temperature inside the combustion chamber. When the secondary inlet flow rate increases towards the top of the combustion chamber, it increases the amount of heat absorbed by the evaporating water at the top of the chamber, thereby reducing the temperature at the top of the combustion chamber. However, when the flow rate is low, it results in insufficient oxidizer at the top of the combustion chamber, which is unfavorable for the combustion of magnesium powder.

The concerning rise in emergence and prevalence of resistant strains to drugs of M. tuberculosis has ,the prompted researchers to look for new and effective treatments. With this motive, biscoumarins were identified as the lead molecules on a whole-cell-based screening of several less explored low molecular weight bioactive compounds against M. tuberculosis strains. Among the screened biscoumarins, the highest dock score derivatives were synthesized (a-h) using a programmable microwave synthesizer for better yields and reaction control. The synthesized derivatives were evaluated against H37Rv, H37Ra, M. smegmatis, an MDR surrogate model, and other bacterial strains for the structure-activity response. Assessment of the synthesized library against mycobacterial strains led to the identification of compounds (f and d) as lead anti-tuberculosis agents. Compounds (f and d) exhibited less toxicity against human cell lines. At the same time, it displayed enjoyable activity wherein MIC concentrations were observed to be 16- and 32 µg/mL against the susceptible H37Rv, and H37Ra strains of M. tuberculosis and MIC value of 128 µg/mL for M. smegmatis, respectively. For mechanistic insights and identification of drug binding targets, molecular docking and dynamic simulations were employed for a panel of 16 mycobacterial enzymes essential for mycobacterial growth and survival. These in silico studies revealed the DprE1 enzyme as a druggable target for the anti-tuberculosis activity of the selected biscoumarins derivatives. Further investigation is underway in our laboratory, leading to its development as an anti-tuberculosis drug (animal model studies).

The monkeypox virus (MPXV) has become a major threat due to the increasing global caseload and the ongoing multi-country outbreak in non-endemic territories. Due to limited research in this avenue and the lack of intervention strategies, the present study was aimed to virtually screen bioactive phytochemicals against envelope proteins of MPXV via rigorous computational approaches. Molecular docking and molecular dynamic (MD) simulations were used to investigate the binding affinity of 12 phytochemicals against three envelope proteins of MPXV, viz., D13, A26, and H3. Silibinin, oleanolic acid, and ursolic acid were computationally identified as potential phytochemicals that showed strong binding affinity towards all the tested structural proteins of MPXV through molecular docking. The stability of the docked complexes was also confirmed by MD simulations. ADME analysis also computationally confirmed the drug-like properties of the phytochemicals, thereby asserting their suitability for consumption. Hence, this study envisions the candidature of bioactive phytochemicals as promising inhibitors against the MPXV, serving as template molecules that could further be experimentally evaluated for their efficacy against monkeypox.

This paper presents a novel theoretical and computational methodology for the generation of an onset turbulent field with prescribed properties in the numerical simulation of an arbitrary viscous flow. The methodology is based on the definition of a suitable distribution of volume force terms in the right–hand side of the Navier–Stokes equations. The distribution is represented by harmonic functions that are randomly variable in time and space. The intensity of the distribution is controlled by a simple PID strategy in order to obtain that the generated turbulent flow matches a prescribed turbulence intensity. A further condition is that a homogeneous isotropic flow is es- tablished downstream of the region where volume force terms are imposed. Although it is general, the proposed methodology is primarily intended for the computational modelling of hydrokinetic turbines in turbulent flows representative of tidal or riverine installations. A first numerical applica- tion is presented by considering the injection of homogeneous and isotropic turbulence with 16% intensity into a uniform unbounded flow. The analysis of statistical properties as auto-correlation, power spectral density, probability density functions, demonstrates that the generated flow tends to achieve satisfactory levels of stationarity and isotropy, whereas the simple control strategy used determines overestimated turbulent intensity levels.

Zika virus (ZIKV) has been characterized as one of the potential pathogens and placed under future epidemic outbreaks by the WHO. However, lack of potential therapeutics can result in uncontrolled pandemic like other human pandemic viruses; therefore, prioritized effective therapeutics development has been recommended against ZIKV. In this context, the present study adopted the strategy to explore the lead compounds from Azadirachta indica against ZIKV via concurrent inhibition of the ZIKVpro and ZIKVRdRp proteins using molecular simulations. Initially, structure-based virtual screening of 44 bioflavonoids reported in Azadirachta indica against the crystal structures of targeted ZIKV proteins resulted in the identification of top four common bioflavonoids, viz. rutin, nicotiflorin, isoquercitrin, and hyperoside. These compounds showed substantial docking energy (-7.9 to -11.01 kcal/mol) and intermolecular interactions with essential residues of ZIKVpro (His51, Asp74, and Ser135) and ZIKVRdRp (Asp540, Ile799, and Asp665) by comparison to the reference compounds, O7N inhibitor (ZIKVpro) and Sofosbuvir inhibitor (ZIKVRdRp). Long interval molecular dynamics simulation (500 ns) on the selected docked poses reveals the stability of respective docked complexes contributed by intermolecular hydrogen bonds and hydrophobic interactions. The predicted complex stability was further supported by calculated end-point binding free energy using molecular mechanics generalized born surface area (MM/GBSA) method. Consequently, the identified common bioflavonoids are recommended as promising therapeutic inhibitors of ZIKVpro and ZIKVRdRp for further experimental assessment.

Volcanism powered by tidal forces inside celestial bodies can provide enough energy to keep important solvents for living systems in the liquid phase. Moreover, tidal forces and their environmental consequences may strongly influence habitability of planets and other celestial bodies and may result in special forms of live and living conditions. A prerequisite to calculate such tidal interactions and consequences is depending on simulations for tidal accelerations in a multi-body system. Unfortunately, from measurements in many extrasolar planetary systems only few physical and orbital parameters are well enough known for investigated celestial bodies. For calculating tidal acceleration vectors under missing most orbital parameter exactly, a simulation method is developed that is only based on a few basic parameters, easily measurable even in extrasolar planetary systems. Such a method as being presented here, allows finding a relation between the tidal acceleration vectors and potential heating inside celestial objects. Using values and results of our model approach to our solar system as a “gold standard” for feasibility allowed us to classify this heating in relation to different forms of volcanism. This “gold standard” approach gave us a classification measure for the relevance of tidal heating in other extrasolar systems with a reduced availability of exact physical parameters. We would help to estimate conditions for the identification of potential candidates for further sophisticated investigations by more complex established methods like viscoelastic multi-body theories. As a first example, we applied the procedures developed here to the extrasolar planetary system TRAPPIST-1 as an example to check our working hypothesis.

Outcomes of repeated decision--making processes may be affected by adversarial actors, without being noticed. Adversaries may try to gain knowledge about a particular decision--making process, identify its decision--makers, and guess which underlying decision support model is used. Then they can simulate the process, and craft different scenarios to affect its decision outcomes. Therefore, designers of decision support systems need to incorporate this in the decision modeling phase. The purpose of this study is to demonstrate this for the repeated decision--making in a patent application process. In this process, two sequential decision outcomes can be affected by adversarial actors: a company's decision to which type of patent office to send a patent request to, and the decision of a specialized patent officer to grant an application, or not. It is motivated that the company's decision--maker is \emph{bounded} rational. A theory for information--theoretic bounded rational decision--making under uncertainty proposed by Ortega et al.\ is adopted to model this type of decision--maker. A framework is provided to simulate a number of scenarios that adversaries may deploy to affect decision outcomes of a repeated patent application decision--making process. The framework is also utilized for statistically testing the presence of the scenarios, and to demonstrate how to discourage adversaries from deploying them.

Cathepsin D (CatD; EC 3.4.23.5) family peptidases of parasitic organisms are regarded as potential drug targets as they play critical roles in the physiology and pathobiology of parasites. Previously, we characterized the biochemical features of cathepsin D isozyme 2 (CatD2) in the carcinogenic liver fluke Clonorchis sinensis (CsCatD2). In this study, we performed all-atomic molecular dynamics simulations by applying different systems for the ligand-free/bound forms under neutral and acidic conditions to investigate the pH-dependent structural alterations and associated functional changes in CsCatD2. CsCatD2 showed several distinctive characteristics as follows: 1) CsCatD2-inhibitor complex formed more hydrogen bonds; 2) acidic pH caused major conformational transitions from open to closed state in this enzyme; 3) neutral pH induced displacement of the N-terminal part to hinder the accessibility of the active site and open allosteric site of this enzyme; and 4) the flap dynamics metrics, including distance (d1), TriCα angles (θ1 and θ2), and dihedral angle (ϕ), account for the asymmetrical twisting motion of the active site of this enzyme. These findings provide an in-depth understanding of the pH-dependent structural dynamics of CsCatD2 and basic information for the rational design of an inhibitor as a drug targeting CsCatD2.

Electrochemical-mechanical interactions, in particular pressure-induced ones, have been identified to be a cause for lithium-plating in lithium-ion cells. Mechanically-induced porosity inhomogeneities in the separator layers due to electrode expansion during charging especially lead to cell internal balancing currents and can cause localized plating. To identify cell-format and cell-material dependent mechanical weak spots, a layer-resolved mechanical simulation of different cell types and cell-material combinations is presented in this work. The simulation results show distinctive layer strain patterns for different cell-types that coincide with localized lithium-plating found in post-mortem cells. Additionally, the effects of cell bracing in battery modules is investigated and a method to mitigate the increased layer strain due to bracing counterforces is proposed that also increases cell energy density for hardcase-type automotive cells.

Large office buildings are responsible for a substantial portion of energy consumption in urban districts. However, thorough assessments regarding the Nordic countries are still lacking. In this paper we analyse the largest dataset to date for a Nordic office building, by considering a case study located in Stockholm, Sweden, that is occupied by nearly a thousand employees.Distinguishing the lighting and occupants’ appliances energy use from heating and cooling, we can estimate the impact of occupancy without any schedule data. A standard frequentist analysis is compared with Bayesian inference, and the according regression formulas are listed in tables that are easy to implement into building performance simulations (BPS). Monthly as well as seasonal correlations are addressed, showing the critical importance of occupancy.A simple method, grounded on the power drain measurements aimed at generating boundary conditions for the BPS, is also introduced; it shows how, for this type of data and number of occupants, no more complexities are needed in order to obtain reliable predictions. For an average year, we overestimate the measured cumulative consumption by only 4.7%. The model can be easily generalised to a variety of datasets.

Vertical-channel organic dual-gate/base transistors would be highly interesting since vertical organic transistors are the fastest organic transistors demonstrated today. However, incorporating a dual gate/base structure into an ultra-short channel vertical architecture represents a substantial challenge. Here, we successfully realize a new device concept of vertical organic permeable dual-base transistors (OPDBTs), where either of both base electrodes can be used to change the on-currents and tune the threshold voltages. The optimized devices yield a high on-current density of 1.54 A cm^-2 and a large current gain of 9.2×10⁵, corresponding to a high transmission value of 99.998%. The detailed operation mechanisms are investigated by calibrated TCAD simulations with the Poole-Frenkel mobility model, Gaussian density of states and tunneling model. Finally, high-performance logic circuits, e.g. inverter, NAND/AND computation functions are demonstrated with one single OPDBT operating at supply voltages of < 2.0 V. We believe that OPDBTs offer a compact and technologically simple hardware platform with excellent application potential for vertical-channel organic transistors in complex logic circuits.

Considering the need to reduce greenhouse gas emissions, onshore wind energy is certain to play a major role in future energy systems. This topic has received significant attention from the research community, producing many estimations of Europe's onshore wind potential for capacity and generation. Despite this focus, previous estimates have relied on distribution assumptions and simulation schemes that summarily under predict both the amount of available future wind capacity as well as its performance. Foremost in this regard is the common use of contemporary, or at least near-future, turbine designs which are not fitting for a far-future context. To fulfill this role, an improved, transparent, and fully reproducible work flow is presented for determining European onshore wind potential. Within a scenario of turbine cost and design in 2050, 13.5 TWof capacity is found to be available, allowing for 34.4 PWh of generation. By sorting the explicitly-placed potential generation locations by their expected generation cost, national relations between turbine cost and performance versus a desired capacity are exposed. In this way, it is shown that all countries possess some potential for onshore wind energy generation below 4 €_ct kWh^-1. and, furthermore, that it is unlikely for these costs to exceed 6 €_ct kWh^-1.

In this work we present the results obtained with an artificial neural network (ANN) which we trained to predict the expected output of high-order harmonic generation (HHG) process, while exploring a multi-dimensional parameter space. We argue on the utility and efficiency of the ANN model and demonstrate its ability to predict the outcome of HHG simulations. In this case study we present the results for a loose focusing HHG beamline, where the changing parameters are: the laser pulse energy, gas pressure, gas cell position relative to focus and gas cell length. The physical quantity which we predict here using ANN is directly related to the total harmonic yield in a specified spectral domain (20-40 eV). We discuss the versatility and adaptability of the presented method.

This work analyzes the severity and risk associated with Automatic Dependent Surveillance-Broadcast (ADS-B) message drop out in Detect and Avoid (DAA) function of Unmanned Aircraft System (UAS). Performance assessment of the Universal Access Transceiver (UAT) ADS-B message implies that in some cases ADS-B fails to update within a specified update interval, which is referred to as drop out in this work. ADS-B is a fundamental surveillance sensor for both class 1 and class 2 DAA systems. Message loss or drop out has been found as one of the common limitations of the ADS-B system. The key feature of this study is incorporating the update rate of real ADS-B data transmitted from the manned aircraft. The data were received from the Grand Forks International Airport, North Dakota. Monte Carlo method has been adopted to resolve encounter scenarios in the presence of drop out. The change in the alert triggered by the UAS DAA in the presence of ADS-B drop out has been investigated. Furthermore, the risk matrices are created to quantify the associated risk with drop out affected alerts. Simulation results depict that both the duration of drop out and DAA look-ahead time affect the alert-triggering function of UAS. With a small look- ahead window and longer duration of drop out, the number of warning alerts increases. Also, alerts are affected more during an overtaking encounter than that of a head-to-head encounter. A system-level analysis is also carried out to recognize the potential reasons behind the ADS-B drop out.

Subsurface temperature is the key parameter in geothermal exploration. An accurate estimation of the reservoir temperature is of high importance and usually done either by interpolation of borehole temperature measurement data or numerical modeling. However, temperature measurements at depths which are of interest for deep geothermal applications (usually deeper than 2 km) are generally sparse. A pure interpolation of such sparse data always involves large uncertainties and usually neglects knowledge of the 3D reservoir geometry or the rock and reservoir properties governing the heat transport. Classical numerical modeling approaches at regional scale usually only include conductive heat transport and do not reflect thermal anomalies along faults created by convective transport. These thermal anomalies however are usually the target of geothermal exploitation. Kriging with trend does allow including secondary data to improve the interpolation of the primary one. Using this approach temperature measurements of depths larger than 1,000 m of the federal state of Hessen/Germany have been interpolated in 3D. A 3D numerical conductive temperature model was used as secondary information. This way the interpolation result reflects thermal anomalies detected by direct temperature measurements as well as the geological structure. This results in a considerable quality increase of the subsurface temperature estimation.

An important aspect of PET imaging in clinical application is the localization and detection of tumors and lesions by administering a predetermined amount of radiotracer. This allows for example, a detailed view of what is going inside the patient body in cellular level. The quality of PET image is strongly dependent on the amount of administrated radiotracer and the patient’s body parameters. As the amount of injection radiotracer increases, the quality of resulting image increases and the lesion detection efficiency increases. The PET examiner society recognizes that any dose of radiotracer is associated with some possible radiation risks. It can harmful to the patient if essential PET imaging session is not made due to fear of radiation risk. In order to ensure the highest quality diagnosis and the smallest radiation risk, the patient should receive the smallest amount of radiotracer that provide image with sufficient quality. Our study is focused on proposing an efficient PET simulation tool that predict the smallest possible amount of administrated radiotracer to provides the appropriate diagnostic information based on significant patient’s body parameters (weight, age) at fixed scanning to improve the clinical diagnostic process in term of tumor detecting and localization. We have built a model of particular PET scanner and model of patient based on real MRI image and digital anthropomorphic phantom of our region of interest (brain). We have performed Monte Carlo simulation for whole PET procedure with special parameter In evaluating stage, a dataset of 60 patient is used and 11 independent dose prediction simulation for each patient are performed. We conclude that our simulator perform a desirable and efficient prediction of injection radiotracer amount that optimizes the current clinical amount up to 28%. In addition, we found that the total injected radiotracer dosage for adult patients are mostly affected when considering patient weight rather than patient age.

In this study, regression analyses were used to find a relationship between the rain gauge rainfall rate R and radar reflectivity Z for the urban catchment of the Służewiecki Stream in Warsaw, Poland. Rainfall totals for 18 events which were measured at two rainfall stations were used for these analyses. Various methods for determining calculational values of radar reflectivity in reference to specific rainfall cells with 1-km resolution within an event duration were applied. The influence of each of these methods on the Z-R relationship was analyzed. The correction coefficient for data from the SRI (Surface Rainfall Intensity) product was established, in which the values of rainfall rate are calculated based on parameters a and b determined by Marshall and Palmer. Relatively good agreement between measured and estimated rainfall totals for the analyzed events was obtained using the Z-R relationships as well as the correction coefficient determined in this study. Rainfall depths estimated from radar data for two selected events were used to simulate flow hydrographs in the catchment using the SWMM (Storm Water Management Model) hydrodynamic model. Different scenarios were applied to investigate the stream response to changes in rainfall depths, in which the data both for 2 existing as well as 64 virtual rain gauges assigned to appropriate rainfall cells in the catchment were included.

One of the principal hallmarks of Alzheimer’s disease (AD) is related to the aggregation of amyloid-β fibrils in an insoluble form in the brain, also known as amyloidosis. Therefore, a prominent therapeutic strategy against AD consists either in blocking the amyloid aggregation and/or destroying the already formed aggregates. Natural products have shown significant therapeutic potential as amyloid inhibitors from in vitro studies as well as in vivo animal tests. In this study, the interaction of five natural biophenols (curcumin, dopamine, (-)-Epigallocatechin-3-gallate, Quercetin, and Rosmarinic acid) with the amyloid-β(1-40) fibrils has been studied through computational simulations. The results allowed the identification and characterization of the different binding modalities of each compounds and their consequences on fibril dynamics and aggregation. It emerges that the lateral aggregation of the fibrils is strongly influenced by the intercalation of the ligands, which modulate the double-layered structure stability.

Nuclear export of viral mRNAs, is an essential step in the HIV replication cycle. This role is played by a small regulatory protein of HIV-1 called Rev.The N-terminal region of Rev contains an arginine-rich sequence. The arginine-rich motif (ARM) is located between amino acids 38-50 and forms an alpha-helical secondary structure. Expression of the structural proteins of human immunodeficiency virus type 1 requires the direct interaction of multiple copies of the viral Rev protein with its highly structured RNA target sequence, the Rev Response element (RRE). The major viral proteins are not produced if this transport of RNA is stopped. Therefore, knowledge of Rev structure is essential for understanding of its cooperative binding to the RRE, for understanding the mechanism of HIV infection and for the development of antiviral drugs that interfere with Rev’s essential functions and for acknowledgment of good candidate drugs for treatment of AIDS. To understand how REV interact with RRE element of HIV-RNA and its formation of oligomeric complex it is better to characterize the domain wise structure of REV with regard in function of each domain. Due to lack of structural data on Rev no single compound is reported as inhibitor of REV expect antiviral drugs. Identification of a high-affinity RNA-binding site for the human immunodeficiency virus type 1 Rev Protein is much more important. The ARM is a highly specific sequence which allows for the multimerization of Rev and also binding of REV with RNA. Here we are first time exploring the structural characteristics of REV protein both in free form and in complex with RNA at domain function level especially explore the role of ARM motif in REV HIV-1 protein as RNA binding sites by molecular dynamics (MD) simulation and homology modeling studies. Results indicate that the arginine-rich motif (ARM) is crucial in stability of this complex. The residues ARG38, 39, 41, 43, 44, 48, 50, and ASN40 are most interacting with nucleobases of RRE in Crystal structure of Rev and Rev-response-element RNA complex. Our study plays a major role in elaboration of binding of RNA with REV and pave the way for further investigation for therapeutically agent for HIV.

Human factors are the most relevant issues contributing to adverse events in obstetrics. Specific training of Crisis Resource Management (CRM) skills (i.e., problem solving and team management, resource allocation, awareness of environment, and dynamic decision-making) are now widespread and are often based on High Fidelity Simulation. In order to be used as a guideline in simulated scenarios, they need to be translated into specific and observable behavioral markers. To this purpose, we developed a set of observable behaviors related to the main elements of CRM in the delivery room. The observational tool was then adopted in a two-days seminar on obstetric hemorrhage where teams working in obstetric wards of six Italian hospitals took part to simulations. The tool was used as guide for the Io and as a peer-to-peer feedback. It was then rated for its usefulness in facilitating the reflection upon one’s own behavior, its ease of use, and its usefulness for the peer-to-peer feedback. The ratings were highly positive, around 4 in a 5-point scale. The CRM observational tool is therefore a useful, quick and easy solution to facilitate the debriefing, the peer-to-peer feedback and, most of all, the transfer of safe behavior from simulation to everyday practice.

Fiber-metal laminates (FMLs) such as Kevlar reinforced aluminum laminate (ARALL), Carbon reinforced aluminum laminate (CARALL), and Glass reinforced aluminum laminate (GLARE) offer great potential for weight reduction applications in automobile and aerospace construction. In order to investigate the feasibility for utilizing such materials in the form of laminates, sheet hydro-bulging tests are studied under the condition of uniform blank holder force for three-layered aluminum and aluminum-composite laminates using orthogonal carbon and Kevlar as well as glass fiber in the middle. The experimental results validate the finite element results and they exhibited that the forming limit of glass fiber in the middle is the highest among the studied materials, while carbon fiber material performs the worst. Furthermore, the crack modes are different for the three kinds of fiber materials investigated in the research. This study provides fundamental guidance for the selection of multi-layer sheet materials in the future manufacturing field.

The future of machine tools will be dominated by highly flexible and interconnected systems, in order to achieve the required productivity, accuracy and reliability. Nowadays, distortion and vibration problems are easily solved in labs for the most common machining operations by using models based on equations describing the physical laws of the machining processes; however additional efforts are needed to overcome the gap between scientific research and the real manufacturing problems. In fact, there is an increasing interest in developing simulation packages based on “deep-knowledge and models” that aid machine designers, production engineers or machinists to get the best of the machine-tools. This article proposes a methodology to reduce problems in machining by means of a simulation utility, which uses the main variables of the system&process as input data, and generates results that help in the proper decision-making and machining planification. Direct benefits can be found in a) the fixture/clamping optimal design, b) the machine tool configuration, c) the definition of chatter-free optimum cutting conditions and d) the right programming of cutting toolpaths at the Computer Aided Manufacturing (CAM) stage. The information and knowledge-based approach showed successful results in several local manufacturing companies and are explained in the paper.

The next future using machine tools will be dominated by highly flexible and interconnected systems, in order to achieve the required productivity, accuracy and reliability. Nowadays, distortion and vibration problems are easily solved for the most common cases by sing models based on equations describing the physical laws dominating the machining process; however additional efforts are needed to overcome the gap between scientific research and the real manufacturing problems. In fact, there is an increasing interest in developing simulation packages based on “deep knowledge and models” that aid the machine designer, the production engineer, or machinists to get the best of their machines. This article proposes a systematic methodology to reduce problems in machining by means of a simulation utility, which recognizes, collects and uses the main variables of the system/process as input data, and generates objective results that help in the proper decision-making. Direct benefits by such an application are found in a) the fixture/clamping optimal design, b) the machine tool configuration, c) the definition of chatter free optimum cutting conditions and the right programming of cutting tool path at the Computer Aided Manufacturing (CAM) stage. The information and knowledge-based approach showed successful results in several local manufacturing companies.

Psychiatric disorders, characterized by complex and fluctuating patterns of thoughts, emotions, and behaviors, can be effectively modeled and visualized using mathematical wave equations. This study explores the representation of three major psychiatric conditions— Psychosis, Bipolar Disorder and Obsessive Compulsive Disorder (OCD)—through the application of differential equations, damping factors, and noise perturbations. Psychosis is modeled using Lissajous figures with high-frequency components, damping, and noise, symbolizing the irregular and erratic thought patterns characteristic of this condition. The inclusion of random perturbations and varying frequencies illustrates the chaotic and unpredictable nature of psychotic episodes, while damping effects reflect the temporary reductions in symptom intensity. For bipolar disorder, a system of partial differential equations simulates the cyclical nature of manic and depressive episodes. The model captures high-energy manic phases with periodic disturbances and the subsequent transition to lower-energy depressive states through damping effects. This representation highlights the oscillatory behavior and recurring episodes inherent to bipolar disorder. OCD is represented with Circumferential Complex Equations in Mult directions. The resulting graphical representations provide intuitive visual insights into the dynamics of these psychiatric disorders. By leveraging wave equations and mathematical modeling, this approach offers a novel perspective on understanding and analyzing the complex behaviors associated with OCD, bipolar disorder and psychosis. This method not only aids in the conceptualization of psychiatric phenomena but also underscores the potential of mathematical tools in the study of mental health conditions.

This study examines geothermal energy extraction potential from the basement rock within the Denver-Julesburg (DJ) Basin, focusing on flow performance and heat extraction efficiency of different geothermal well configurations. It specifically compares U-Shaped, V-Shaped, Inclined V-Shaped, and Pipe-in-Pipe configurations against Enhanced Geothermal Systems (EGS) setups. Through numerical modeling, we evaluated the thermal behavior of these systems under various operational scenarios and fracture conditions. Results suggest that while closed-loop systems offer moderate temperature increases, EGS configurations show substantial potential for high-temperature extraction. This underscores the importance of evaluating well configurations in complex geological settings like the DJ Basin. The insights from this study aid in strategic geothermal energy planning and development, marking significant advancements in geothermal technology and setting a foundation for future explorations and optimizations.

The installation of electric vehicle supply equipment (EVSE) increases demand and peak loads, potentially straining existing energy distribution infrastructure. Dispersed and inadequately planned placement of charging points (CPs) can disrupt the electrical grid, surpass contracted demand thresholds, and require infrastructure upgrades, thereby incurring unfeasible costs for Distribution System Operators (DSOs). In this context, it is necessary to recognize the role of business models in enabling effective electrification of the transportation sector. In response to these challenges, this paper introduces a novel e-mobility hub management strategy, tailored for implementation in the Brazilian context. The proposed strategy revolves around a microgrid configuration encompassing dispatchable and photovoltaic generation, a battery energy storage system (BESS), EVSE infrastructure, and local loads. Moreover, this centralized controller facilitates the implementation of dynamic pricing and demand-response mechanisms, integral to business models seeking to integrate EVSE into the distribution grid. To validate the efficacy of the proposed solution, hardware-in-the-loop (HIL) simulations of the microgrid system are conducted. These simulations, incorporating the centralized controller, serve as a tool for assessing system performance and viability before on-site equipment deployment. Finally, this paper concludes with the insights gleaned from test analysis and its discussion through a selection of the most expressive scenarios, including islanded and connected operation modes.

Based on the goals of "high reliability, high frequency, rapid launch, and low cost" for space launch site, and drawing inspiration from the design principles of SpaceX's Starship launch test facility, an integrated dual-sided deflector system for convective cooling and thermal protection is presented. The interaction process between the gas jet and liquid water jet and its effect on the flow field environment are thoroughly studied using numerical calculation methods. Furthermore, Regarding the phase-change heat transfer issue in a compressible gas-liquid two-phase flow and the varying distribution of different bubble shapes and sizes at the gas-liquid interface, a modified Lee model is derived. The rationality and accuracy of the phase-change mass-transfer coefficient values can be improved by adjusting the equivalent diameter and shape factor of the bubbles. The research results demonstrate that compared to the classical Lee model, the modified Lee model can achieve a higher numerical accuracy in predicting the heat and mass transfer processes in gas-liquid two-phase flows. Through comparative analysis with traditional dual-sided deflector and conventional cooling system, the integrated dual-sided deflector system for convective cooling and thermal protection exhibits significant performance advantages in gas flow regulation, flow field environment improvement and erosion protection in the near-ground region of the launch site. Particularly, regarding the thermal environment of the dual-sided deflector, it not only achieves effective flow deflection, but also mitigates the degree of erosion caused by the gas jet on the deflector. This conclusion can provide theoretical references for the thermal protection design of commercial launch vehicle system at space launch site.

The fitting and modeling of skewed, complex, symmetric, and asymmetric datasets is an exciting research topic in many fields of applied sciences, notably lifetime, medical, and financial sciences. The Heavy tailed Nadarajah Haghighi model is introduced by compounding the heavy tailed family and Nadarajah Haghighi distribution in this paper. The so obtained model has three parameters accounting for the scale and shape of the distribution. The proposed distribution's fundamental characteristics such as probability density, cumulative distribution, hazard rate, and survival functions are provided, and several key statistical properties are established, and several entropy information measures are proposed. The estimation of model parameter is performed via the ML procedure. Further, different simulation experiments are conducted to demonstrate the performance of proposed estimator’s using some measure, like the average estimate, the average bias, and associated mean square error. Finally, we are applied our proposed model to analyze three different real datasets. In our illustration, we are compared the practicality of the recommended model with several well-known competing models.