Thermal analysis of a hypereutectic Al-Si alloy used for an automotive part was carried out in this research work. Solidification characteristics are recognized from the Temperature-time curve and its corresponding derivatives. This analysis was successfully used in a simulation software program with the aim of improving the resultant simulation accuracy. In this study, different types of molds, with and without cooling systems, were designed and used. The melt present in the furnaces of the factory was used to simulate the casting process. The effect of different cooling rates (1.2ºC/s, 2ºC/s, 2.3ºC/s and 2.9ºC/s) on the solidification parameters have been investigated. Differences in the resultant microstructure between wall and center of the molds have been analyzed and have been related to the T-t curve. Finally, the experimental results clearly indicate that the water-cooling rate of the molds and the melt temperature directly affects the solidification process as well as the final microstructure.

The human serotonin transporter (hSERT) terminates neurotransmission by removing serotonin from the synaptic cleft, which is an essential process plays an important role in depression. In addition to substrate serotonin, hSERT is also the target of drugs of abuse like cocaine and clinically used antidepressants such as escitalopram and paroxetine. To date, few studies attempt to investigate the unbinding mechanism underlying the orthosteric and allosteric modulation of hSERT. The high-resolution X-ray structure of hSERT resolved recently enables us to theoretically study the unbinding of the above four ligands against the S1 or S2 site of hSERT, by means of molecular docking, molecular dynamics (MD) and potential of mean force (PMF) simulations. We proved that for either the S1 or S2 site, the other three ligands (cocaine, escitalopram and paroxetine) are much more favorable than the original substrate serotonin, whether in kinetics along the unbinding pathways or in thermodynamics at the equilibrium states. Furthermore, the S1 site is much more favorable than the S2 site, for each ligand. Interestingly, inspection revealed that there are ~ 3Å lengths between the allosteric site of serotonin and cocaine, and an unseen un-binding pathway for escitalopram at the S1 site except for verification of the broadest trail.

This study investigated the ability of a HYDRUS 1D model for predicting the vertical distribution of potassium iodine (200 ppm) in soil columns after amendment with five different common remediation materials (gypsum, lime, fly ash, charcoal and sawdust) at a rate of 2.5% (w/w), relative to an unamended control soil. Results shows that relative to the unamended soil, iodine leaching was decreased by all amendments but that the magnitude of the decreases varied with the soil amendment applied. Iodine content was highest in the upper layer of the soil columns and decreased progressively with soil depth. The model was evaluated via comparison of the model simulated values with measured values from the soil column studies. The results showed that the HYDRUS 1D model efficiency was near to 1, indicating that the stimulated results were near to the measured values. Therefore, this study showed that iodine leaching through a soil could be ascertained well using a HYDRUS 1D model. The model over predicted iodine leaching, resulting to a weak correspondence between the simulated and the measured results for iodine leaching. This suggests that the HYDRUS-1D model does not explain accurately different organic and inorganic amended soil and the preferential flow that occurs in these columns. This may be due to the fact that Freundlich isotherm, which is part of the transport equations, does not sufficiently describe the mechanism of iodine adsorption onto the soil particles. This study would help to select amendments for an effective management strategy to reduce exogenous iodine losses from agro-ecosystems. This would also improve understanding of iodine transport in soil profile.

The link between language processing and motor systems has been the focus of increasing interest to Cognitive Neuroscience. Some classical papers studying Event Related Potentials (ERPs) induced by linguistic stimuli have found differences in electrophysiological activity when comparing action and non-action words; more specifically, a bigger p200 for action words. On the other hand, a series of studies have validated the use of a grip force sensor (GFS) to measure language-induced motor activity during both isolated words and sentence listening, finding that action words induce an augmentation in the grip force around 250-300 ms after the onset of the stimulus. The purpose of the present study is to combine both techniques to assess if the p200 is related to the augmentation of the grip force measured by a GFS. We measured ERP and GFS changes elicited by listening to action and non-action words while maintaining an active grasping task in 10 healthy subjects. Our results show that the amplitude of the p200 in central electrodes is correlated to the augmentation in the GFS around 300 ms induced by linguistic stimuli. To our knowledge, this is the first study where the electrophysiological activity and the changes in the grip force induced by auditory language processing are put together, opening new venues of interpretation for the sensorimotor interaction in language processing.

In order to be able to face competition, thriving corporations have to be compelled to maintain an awfully smart relationship with their existing customers and additionally to be able to anticipate their future wants. Thus, corporations do not target customers as teams, however they’re attempting to focus on them as individuals. However, to be able to use this information, corporations have to be compelled to use promoting automation tools. Marketing Automation was an idea first introduced in 2001 by John D.C. Little in his presentation at the 5th Invitational Choice Symposium UC Berkeley 2001. This survey paper assesses prominent research on Marketing Automation and suggests how it can be modified to adapt to the current marketing scenario.

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.

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Microfluidic devices which integrate both rapid mixing and liquid jetting for sample delivery are an emerging solution for studying molecular dynamics via X-ray diffraction. Here we use finite element modelling to investigate the efficiency and time-resolution achievable using microfluidic mixers within the parameter range required for producing stable liquid jets. Three-dimensional simulations, validated by experimental data, are used to determine the velocity and concentration distribution within these devices. The results show that by adopting a serpentine geometry, it is possible to induce chaotic mixing, which effectively reduces the time required to achieve a homogeneous mixture for sample delivery. Further, we investigate the effect of flow rate and the mixer microchannel size on the mixing efficiency and minimum time required for complete mixing of the two solutions whilst maintaining a stable jet. In general, we find that the smaller the cross-sectional area of the mixer microchannel, the shorter the time needed to achieve homogeneous mixing for a given flow rate. The results of these simulations will form the basis for optimised designs enabling the study of molecular dynamics occurring on millisecond timescales using integrated mix-and-inject microfluidic devices.

Bullying makes learning difficult for nursing students, and using real-life scenarios during training can improve the understanding of workplace bullying. Thus, to mitigate bullying experienced by nurses, this study developed and evaluated a cognitive rehearsal education program that constituted of training nursing students through role-play simulations. A mixed-method research design was used to evaluate 39 nursing students from two universities. A quasi-experimental research design was applied to assess symptoms, knowledge, and perceptions of bullying, and a focus group interview was conducted with six participants. Quantitative analyses revealed that the program improved participants’ knowledge and perceptions, but not their symptoms. The focus group interview revealed that the program improved participants’ coping skills and desire for education. This program could be effective in raising awareness of workplace bullying and increasing relevant coping skills. It can be further developed as part of an overall strategy to manage workplace bullying and its consequences in hospital settings.

This article addresses the generic dynamic decision problem of how to achieve sustained market growth by increasing two interdependent organizational resources needed (1) to increase and (2) to sustain demand. The speed and costs of increasing each resource are different. Failure to account for this difference has been reported to lead to policies that drive a quick increase of demand followed by decline. Three generic policies derived from the literature have been implemented in a system dynamics model. Simulation shows that all three policies can generate sustained exponential growth but differ in performance. These results suggest that even policies which risk generating overshoot and collapse can avoid it. This poses two questions for further research: (1) what is the reasoning of human decision-makers when choosing between these policies and (2) how can the important but easily overlooked features of such decision situations be made sufficiently salient to be accounted for?

To regulate the growth of battery-based electric vehicles (BEVs) in Indonesia and mitigate their impact on the power grid's supply-demand balance, the government can adjust BEV regulations and offer subsidies. The Jawa-Madura-Bali (Jamali) electrical system, being the largest in Indonesia [1], faces the challenge of accommodating the increasing number of vehicles [2]. Subsequent to analyzing Jamali's electricity supply using data from the National Electricity Company (RUPTL) [3], simulations are constructed to model the grid's demand side. Input variables such as Jamali's population, internal combustion engine (ICE) and electric vehicle populations, initial charging time (ICT), slow- and fast-charging ratios, and BEV charge load curves are simulated. Scenario variables like supply capacity growth speed, vehicle population growth speed, subsidy impact on EV attractiveness, ICT, and fast-charging ratio are subsequently simulated for 2024-2029. Four key simulation outcomes are identified: the best-case scenario (Scenario 1776), achieves the highest EV growth with minimal grid disruption, resulting in a 45.38% EV percentage in 2029 and requiring an annual allocation of 492 billion rupiah to match supply with demand. The worst outcome scenario leads to a 23.12% EV percentage, necessitating 47.566 billion rupiah for EV subsidies in 2029. Additionally, the most and least probable scenarios based on literature research are evaluated. This simulation and its results provide insights into EV growth's impact on the grid's balance in one presidential term from 2024 to 2029 [4], aiding the government in planning regulations and subsidies effectively. Improving the simulation's accuracy depends on refining input variables over time.

In arid and semi-arid regions, groundwater is often the only available source of water. However, overexploitation and pollution have led to a decrease in both the quantity and quality of ground-water. Therefore, proper management of groundwater resources is essential to promote sustainable development. Numerical simulation has emerged as a valuable tool to address these challenges due to its ability to accurately and efficiently model groundwater systems. This systematic review aims to evaluate the current knowledge on the use of numerical groundwater flow models for planning and water resources management in Latin American countries. A total of 166 research articles published between years 2000 and 2024. We analyzed, summarizing details as: the study regions, numerical simulation methods and software, performance metrics, modeling units, modeling limitations, and prediction scenarios. In addition, we discuss alternatives to address the constraints and difficulties and suggests recommendations for future research. Continued research, improvement and de-velopment of numerical groundwater models is essential to ensure the sustainability of groundwater resources.

Biomass as a whole offers a more diverse potential for valorisation than any other renew-able energy source. As one of the stages in the separation of bio-oil involves the liquid mixture of acetol and acetic acid, and as both components are particularly well suited for valorisation, a hybrid method has been developed for their separation with a high purity level through an approach combining liquid-liquid extraction and rectification. In order to design and simulate the flowsheet, the ChemCAD 7.0 simulation software has been used. Sensitive analyses have been carried out to investigate the influence of the different pa-rameters in the rectification columns such as the reflux ratio, the feed stage location, and the vapour/bottom molar flow ratio. The effect of different extractants and of their excess on the separation process as well as the possibility of regenerating the extractant has also been studied. Tri-n-octylamine has accordingly been selected as a separating agent which has been fully recycled. The end result for separating an initial 48/52 wt% ace-tol/acetic-acid liquid mixture has been acetol with a purity of 99.4 wt% and acetic acid with a purity of 100 wt%.

Implementing the methodology of clinical simulation in the nursing degree course is a necessity in the European framework of higher education to acquire competences. The objectives of this research were to evaluate the strategies and techniques used during the simulations, identify the contents learned, and determine which of them are transferred to the nursing practice. We performed an observational, descriptive, and cross-sectional study from the nursing students’ perspective during the 2020-21-year course. On the one hand, our results show that the DASH scale helped us to obtain an internal validity of the simulations obtaining a mean score of 6.61 out of 7. On the other hand, the Ad Hoc scale, based on the competences were acquired in the simulations were transferred to the care practices. In conclusion, it is possible to improve care practices by integrating knowledge through clinical simulations.

Large-scale crowd phenomena are complex to model because the behaviour of pedestrians needs to be described at both strategic, tactical, and operational levels and is impacted by the density of the crowd. Microscopic models manage to mimic the dynamics at low densities, whereas mesoscopic models achieve better performances in dense situations. This paper proposes and evaluates a novel agent-based architecture to enable agents to dynamically change their operational model based on local density. The ability to combine microscopic and mesoscopic models for multi-scale simulation is studied through a use case of pedestrians at the Festival of Lights, Lyon, France. Pedestrian outflow data is extracted from video recordings of exiting crowds at the festival. The hybrid model is calibrated and validated using a genetic algorithm that optimizes the match between simulated and observed outflow data. Additionally, a local sensitivity analysis is then conducted to identify the most sensitive parameters in the model. Finally, the performance of the hybrid model is compared to different models in terms of density map and computation time. The results demonstrate that the hybrid model has the capacity to effectively simulate pedestrians across varied density scenarios while optimizing computational performance compared to other models.

In this work, the degassing process of corn seeds was experimentally and numerically analyzed by removing air or other gases from around the seeds, specifically from the seed coating, in a rough vacuum chamber. The two complementary variants are employed to understand and optimize this process to improve the quality and germination rate of the seeds. Several experiments were conducted with well-established durations and masses of corn seeds at different temperatures to observe and record the behavior of the system, facilitating the modeling of the degasification process in the vacuum compartment. Modeling the degasification operation in the vacuum chamber allowed for determining the pressure profiles on the vacuum chamber and its lid. Numerical simulations were either conducted using a simulation program developed in the Visual Basic Applications (VBA) language for Microsoft Excel to model the degassing process in the vacuum chamber, or with the assistance of specialized software (transient structural analysis and simulation program in the ANSYS Workbench environment). Statistical analysis of the correlation between experimental and estimated pressure values revealed that both the proposed mathematical model and the solution method are well-chosen, with differences expressed through the absolute error (EA) being very small. Structural dynamic analysis carried through the Finite Element Method (FEM) highlights that the chosen materials for manufacturing the vacuum chamber vessel (316 stainless steel) or the chamber lid (transparent acrylic plastic) are durable and capable of withstanding the desired pressure and temperature demands in the seed treatment process. Additionally, through structural dynamic analysis, it was possible to study the deformation of system components, providing a detailed perspective on their structural distribution.

Nowadays, the uses of laser and optics in the medical areas are extremely vivid, especially low-level laser therapy. The light with the wavelength of 633 nm to 1200 nm could penetrate and propagate deep in biological tissue. To develop the low-level laser therapy device, optimizing light delivery is critical to accurately stimulate the biological effects inside the biological tissue. Nevertheless, each form of the tissues at each zone on the body had various refractive optic, absorption, scattering, and anisotropy coefficients. This paper describes the simulation results of low-level laser propagation from skin surface at the lower spine, the knee, the femur and the prostate gland with four wavelengths (633 nm, 780 nm, 850 nm, and 940 nm) by the Monte Carlo method. These simulation results are the base for developing the low-level laser therapy device, that could be used in clinical for treating the fracture, knee osteoarthritis, spinal degeneration, and benign prostatic hypertrophy.

This numerical study investigates the impact of reaction temperature, molar ratio of CH4:CO2, and catalyst porosity (p) on H2 yield and H2 selectivity during biogas dry reforming over a Ni/Cr catalyst. Using COMSOL Multiphysics, we conducted detailed simulations to elucidate the underlying reaction characteristics. Our findings reveal that increasing p significantly enhances H2 production and H2 selectivity, while simultaneously reducing CO selectivity. This effect is attributed to the improved mass transfer within the catalyst bed, leading to more efficient reactant conversion and product formation. Additionally, we observed a strong correlation between higher reaction temperatures and increased H2 yield and H2 selectivity, confirming the endothermic nature of the reforming process. By optimizing these operational parameters, our results suggest that Ni/Cr catalysts can be effectively employed for the sustainable production of H2 from biogas.

Shut-in after fracturing is generally adopted for wells in shale oil reservoirs, and imbibition occurring in matrix nanopores has been proven as an effective way to improve recovery. In this research, the molecular dynamics (MD) simulation was used to investigate the effects of wettability and pressure on nanopores imbibition during shut-in for a typical shale reservoir Jimsar. The results indicate that the microscopic advancement mechanism of the imbibition front is the competitive adsorption between “interfacial water molecules” at the imbibition front and “adsorbed oil molecules” on the pore wall. The essence of spontaneous imbibition involves the adsorption and aggregation of water molecules onto the hydroxyl groups on the pore wall. The flow characteristics of shale oil suggest that the overall push of the injected water to the oil phase is the main reason for the displacement of adsorbed oil molecules. Thus, shale oil especially the heavy hydrocarbon component in the adsorbed layer tends to slip on the walls. However, the weak slip ability of heavy components on the wall surface is an important reason that restricts the displacement efficiency of shale oil during spontaneous imbibition. The effectiveness of spontaneous imbibition is strongly dependent on the hydrophilicity of the matrix pore's wall. The better hydrophilicity of the matrix pore's wall facilitates higher levels of adsorption and accumulation of water molecules on the pore wall and requires less time for “interfacial water molecules” to compete with adsorbed oil molecules. During the forced imbibition process, the pressure difference acts on both the bulk oil and the boundary adsorption oil, but mainly on the bulk oil, which leads to the occurrence of wetting hysteresis. Meanwhile, shale oil still existing in the pore always maintains a good stratified adsorption structure. Because of the wetting hysteresis phenomenon, as the pressure difference increases, the imbibition effect gradually increases, but the actual capillary pressure gradually decreases and there is a loss in the imbibition velocity relative to the theoretical value. Simultaneously, the decline in hydrophilicity further weakens the synergistic effect of pressure difference because of the more pronounced wetting hysteresis. Thus, selecting an appropriate well pressure enables cost savings and maximizes the utilization of the formation's natural power for EOR.

Embracing innovative digital technologies within educational systems is essential for overcoming challenges in modern learning environments, especially in the post-COVID-19 era. Teaching sustainability management in higher education institutions with innovative digital tools plays a fundamental role in the transition toward sustainable societies. Suitable game design elements play a significant role in facilitating sustainable learning. This study explored the effectiveness of incorporating business simulation games with project-based learning (PBL) in a flipped classroom setting. This approach was adopted within the context of a university cross-border e-commerce course to prepare students for acquiring 21st -century skills as higher-order thinking skills in a rapidly changing educational landscape. A quasi-experimental method was employed, involving a total of 60 university students from China's Zhejiang Province. Participants completed an online questionnaire designed to assess their learning engagement across three dimensions (cognitive, emotional, and behavioral) as well as their higher-order thinking skills (problem-solving, critical thinking, and creativity). The results show that the business simulation games combined with flipped classroom learning had a significantly positive impact on students’ learning outcomes, enhancing their problem-solving, critical thinking, and creative capabilities. Importantly, this approach also improved student engagement and promoted sustainable practices by applying real-life scenarios in an interactive environment. We conclude that business simulation games integrated with project-based learning (PBL) in flipped classroom settings represent a valuable educational approach. This approach not only enhances learning engagement but also fosters the development of higher-order thinking skills, encouraging students to adopt sustainable learning practices.

The quasi-beta processing was considered as a promising processing technology to obtain a component with an excellent mechanical properties. To achieve an optimized quasi-beta processing parameter of TC21 alloy, the hot deformation behavior in near β phase region for the alloy with a forged structure was investigated by the thermal compression test and finite element (FEM) simulation. The obtained results indicated that the flow behavior of the samples was significantly influenced by the hot deformation parameters and it exhibited a flow hardening behavior at the start stage of deformation. Based on the experimental data, the constitutive equation and processing maps were obtained. The optimum hot processing parameters was 986℃/10^-3s^-1. Based on the FEM simulation results, the evolution of temperature field, strain field and stress field in the deformed samples at different strains exhibited a similar trend in the unstable region, which distributed symmetrically along the center line of the samples, and the center area of the samples was the highest and the center area of the section was the lowest.

In this work, the deoxygenation of organic liquid products (OLP) obtained by thermal catalytic cracking of palm oil at 450 °C, 1.0 atmosphere, with 10% (wt.) Na₂CO₃ as catalyst, in multistage countercurrent absorber columns using supercritical carbon dioxide (SC-CO₂) as solvent, with Aspen-HYSYS process simulator was systematically investigated. In a previous study, the thermodynamic data basis and EOS modeling necessary to simulate the deoxygenation of OLP has been presented [Molecules 2021, 26, 4382. https://doi.org/10.3390/molecules26144382]. This work address a new flowsheet, consisting of 0₃ absorber columns, 10 expansions valves, 10 flash drums, 08 heat exchanges, 01 pressure pump, and 0₂ make-up of CO₂, aiming to improve the deacidification of OLP. The simulation was performed at 333 K, 140 bar, and (S/F) = 17; 350 K, 140 bar, and (S/F) = 38; 333 K, 140 bar, and (S/F) = 25. The simulation shows that 81.49% of OLP could be recovered and the concentrations of hydrocarbons in the extracts of absorber-01 and absorber-02 were 96.95 and 92.78% (wt.) in solvent-free basis, while the bottom stream of absorber-03 was enriched in oxygenates compounds with concentrations up to 32.66% (wt.) in solvent-free basis, showing that organic liquid products (OLP) was deacidified and SC-CO₂ was able to deacidify OLP and to obtain fractions with lower olefins content. The best deacidifying conditions was obtained at 333 K, 140 bar, and (S/F) = 17.

Air filtration mechanisms in the composite filter media used in practical applications are important and challenging to understand because the component fibers could have various size scales and morphologies. In this work, a three-dimensional digital model of nanofiber-based filter media was reconstructed for the first time based on the X-ray tomography data for the cellulose substrate and the Focused Ion Beam-Scanning Electron Microscope (FIB-SEM) image analysis for the several microns thick (3.82-7.90 μm) electrospun polyvinylidene fluoride (PVDF) nanofiber membrane. Besides the high-resolution model where the details of the fibrous structures were fully resolved, another low-resolution model with approximated unresolved structures was also established. Filtration simulations utilizing these models were conducted considering the drag force, Brownian diffusion and aerodynamic slip. The simulated filtration efficiencies agreed well with the experiments for particles of 70-400 nm, including the most penetrating particle size (MPPS, 100-200 nm). Moreover, the structure-resolved models had higher accuracy but higher computational costs, while the unresolved simulations saved much running time but over-predicted the filtration efficiency, especially for smaller particles (<100 nm). Our study presents a comprehensive strategy for investigating the composite filter media with multiscale complex structures using a combination of advanced characterization technologies and modular simulation models.

The steel grid structure with bolted ball joints is gaining popularity in offshore platforms and aquaculture cages, but the corrosion resistance of these joints is a critical safety concern. This article introduces an innovative method to enhance the sealing performance of bolted ball joints, preventing seawater ingress and corrosion. The approach involves creating a sealed surface within the contact gap between the sleeve and connecting components. Circular grooves and sealing washers are added to both ends of the sleeve. A two-dimensional finite element analysis model of the bolted ball joint with the sealing structure was created using SOLIDWORKS and ANSYS. The study analyzes the sealing gasket's contact pressure at various compression levels and evaluates its performance with bubble tests for air tightness. Research results show a linear relationship between contact pressure and compression rate, with a sealing pressure of 5.95MPa achieved at a 14% compression rate. This simple, cost-effective sealing method effectively prevents corrosion from seawater, making it ideal for marine environments.

In the process of construction and operation of the pumping station, a large number of axial flow pumps pose a threat to the survival of fish in the natural environment. Through experiments, the survival conditions of many kinds of fish in extreme positive and negative pressure environment are explored, and -40 kPa is established as the low pressure damage threshold, which is used as a reference to analyze the probability of fish damage caused by pumps. The immersion boundary-lattice Boltzmann numerical method (LES-IB-LBM) based on large eddy simulation is used to optimize the parameters of the prototype runner of axial flow pump. A new type of runner with leading edge thickness of 11.4mm and blade cutting angle of 18 ° is optimized. This kind of runner has both hydraulic performance and fish-passing ability. The runner of the fish-friendly axial flow pump effectively guides the fish into the low risk area and reduces the risk of friction, shear and impact damage to the fish. the total impact mortality ratio of the runner of the axial flow pump before and after optimization is close to 7:1. The pressure damage analysis shows that the lowest negative pressure of the fish is -59.2 kPa, which is higher than -64.5 kPa of the prototype pump, and the highest positive pressure of the body surface is 11.8 kPa, which is lower than the 43.8 kPa of the prototype pump. Shear damage analysis shows that the fish will not be damaged by shear in the prototype pump and fish-friendly pump.

A real-time flight simulation tool is proposed using a Virtual Reality Head-Mounted Display (VR-HMD) for airships operating in beyond the line-of-sight (BLOS) conditions. Particularly, the VR-HMD is developed for stratospheric airships flying at low/high altitudes. The proposed flight simulation tool uses the corresponding aerodynamics characteristics of the airship, the buoyancy effect, mass balance, added mass, propulsion contributions and ground reactions in the FlightGear Fight Simulator (FGFS). The VR headset has been connected to the FGFS along with the radio controller containing the real-time orientation/state of each button that is also simulated to provide better situational awareness and a Head-Up Display (HUD) that has been developed to provide the required flight data. In this work, a system was developed to connect the FGFS and the VR-capable graphics engine, Unity, to a PC and a wireless VR-HMD in real-time with minimal lag between data transmission. A balance was found for FGFS to write to a CSV file at a period of 0.01s. For Unity, the file was read every frame which translates to around 0.0167s (60 Hz). A test procedure was also conducted with a similar rating technique based on the NASA TLX questionnaire that identifies the pilot’s spare mental capacity when completing an assigned task to assure the comfortability of the proposed VR-HMD. Accordingly, a comparison has been made for the aircraft control using the desktop simulator and the VR-HMD tool. Results, showed that the current iteration of the system is ideal to train pilots on using similar systems in a safe and immersive environment. Furthermore, such an advanced portable system may even increase the situational awareness of pilots and allow them to complete a sizeable portion of actual flight tests with the same data transmission procedures in simulation. The resulting VR-HMD flight simulator is also conceived to express the ground control station (GCS) concept and transmit flight information as well as the point of view (POV) visuals in real-time using the real environment broadcasted using an onboard camera.

The behavior of low concentrations of methanol (0.5 and 1.0 wt%) as a promoter for hydrate formation in seawater or pure water metastable solutions of methane was investigated using the classical molecular dynamics method at moderate temperature and pressure. The influence of methanol on the dynamics of the re-arrangement of the hydrogen bond network in seawater and pure water solutions of methane was studied by calculating the order parameters of the tetrahedral environment and intermolecular torsion angles for water molecules, as well as by calculating the number of hydrogen bonds, hydrate and hydrate-like cavities. It was found that hydrate nucleation can be considered a collective process in which the rate of hydrate growth is faster in systems with low concentrations of methanol and confident hydrate growth begins earlier in a metastable solution without sea salt with a small amount of methanol than in systems without methanol.

We implement a simulation environment on top of NetSquid that is specifically designed for estimating the end-to-end fidelity across a path of quantum repeaters or quantum switches. The switch model includes several generalizations which are not currently available in other tools, and are useful for gaining insight into practical and realistic quantum network engineering problems: an arbitrary number of memory registers at the switches, simplicity in including entanglement distillation mechanisms, arbitrary switching topologies, and more accurate models for the depolarization noise. An illustrative case study is presented, namely a comparison in terms of performance between a repeater chain where repeaters can only swap sequentially, and a single switch equipped with multiple memory registers, able to handle multiple swapping requests.

Carl Woese’s thesis of cellular evolution emphasized that the last universal common/cellular ancestor (LUCA) must have evolved by drawing from “global inventions”. Yet, existing theories regarding the origin(s) of LUCA have mostly centered upon scenarios that LUCA had evolved mostly independently. In an earlier paper, we have advanced a new thesis regarding the origin(s) of LUCA that extends Woese’s original insights. Our thesis centers upon the possibility that different vesicles and protocells can merge with and acquire each other as a form of variation, selection, and retention, driven by wet-and-dry cycles and other similar cyclical processes. In this paper, we use computer simulation to show that under a variety of simulated conditions, LUCA can indeed be produced by our proposed processes. We hope that our study can stimulate laboratory testing of some key hypotheses that vesicles’ absorption, acquisition, and merger has indeed been a central force in driving the evolution of LUCA.

Conventional X-ray therapy (XRT) is commonly applied to suppress cancerous tumors, however it often inflicts collateral damage to nearby healthy tissue. In order to provide a better conformity of the dose distribution in the irradiated tumor, proton therapy (PT) is increasingly being used to treat solid tumors. Furthermore, radiosensitization with gold nanoparticles (GNPs) has been extensively studied to increase the therapeutic ratio. The mechanism of radiosensitization is assumed to be connected with an enhancement of the absorbed dose due to huge photoelectric cross-sections with gold. Nevertheless, numerous theoretical studies mostly based on Monte Carlo (MC) simulations did not provide consistent and thorough picture of dose enhancement and, therefore, radiosensitization effect. Radiosensitization by nanoparticles in PT is even less studied than in XRT. Therefore, we investigate physics picture of GNP-enhanced RT using MC simulation with Geant4 equipped with the most recent physics models, taking into account a wide range of physics processes relevant for realistic PT and XRT. Namely, we measured dose enhancement factors in the vicinity of GNP with diameters ranging from 10 nm to 80 nm. The dose enhancement in the vicinity of GNP reaches high values for XRT, while it is very modest for PT. The macroscopic dose enhancement factors for realistic therapeutic GNP concentrations are rather low for all RT scenarios, therefore other physicochemical and biological mechanisms should be additionally invoked for an explanation of the radiosensitization effect observed in many experiments.

Building energy modelling tools play a crucial role in quantifying and comprehending the energy performance of buildings. These tools demand substantial amounts of data, which can be challenging to acquire and are often associated with significant uncertainties. The incorporation of Sensitivity Analysis represents a relevant step towards developing reliable models, as it identifies the most critical parameters that require a meticulous characterization. In this study, a Sensitivity Analysis based on Morris method was conducted to assess the relevance of 14 input parameters affecting thermal loads across four dwelling typologies modelled in EnergyPlus. Different number of Morris trajectories and levels were considered to analyse the impact of the user-defined values of r and p when employing Morris method. Convergence was achieved from r=200 and p=12, which are higher than the typically employed values (r=10 and p=4). Setpoint temperatures, orientation, roof solar absorptivity and roof conductance rank among the most relevant parameters affecting thermal loads, however variations are observed for the four case studies.

Choosing a career path is an important decision in a person’s life and forms the basis for their future direction. It impacts the future career and influences financial stability as well as the person’s well-being. Many people struggle to find out what they are interested in and talented in, making it difficult to choose a fitting career path. Therefore, the decision-making process requires careful consideration, self-reflection, and exploring numerous options. While virtual environments provide an effective way to explore different experiences, virtual reality (VR) offers users immersive interactions with simulated 3D environments. This allows the realistic exploration of different job fields in a virtual environment without being physically present. VR 360-degree videos have been shown to significantly increase job interest among students. The ability to review and refine performance makes VR an ideal tool for career skill development as well as career guidance. In this paper, we present a tool that offers young people virtual career guidance through an immersive VR experience. The study investigates the extent to which performing occupational tasks in a virtual environment influences the career perceptions of young adults and whether it enhances their understanding of professions. In total, 23 teenagers and 8 application experts were involved to assess the teenager’s expectations and the potential of the career guidance tool.

The endeavor to decode the brain's intricate architecture and its multifaceted functions has propelled scientists into the domain of complex differential equations, aiming to construct a computational framework capable of representing its uncountable intricacies. This article delves into the sophisticated and daunting task of modeling the brain, a system of seemingly uncountable coupled differential equations, each symbolizing the vast array of interconnected neural pathways and processes. We discuss the current limitations of computational resources and the significant challenges faced in accurately capturing the non-linear, high-dimensional, and plastic nature of neural dynamics. Despite these challenges, we explore the progressive strides in computational neuroscience that lay the groundwork for partial models, offering insights into the brain's localized circuits and broader network interactions. These models serve as pivotal stepping stones towards a more comprehensive understanding, which is incrementally built upon by interdisciplinary approaches, leveraging advancements in neuroimaging, data analysis, and theoretical biology. Looking ahead, the article speculates on the potential paradigm shifts that could arise from breakthroughs in computational technology, such as quantum computing, that may one day enable the simulation of the brain in its entirety. The article ultimately paints a picture of cautious optimism, where each incremental discovery is a valuable piece of the grand puzzle, bringing us closer to the epochal goal of comprehensively modeling the human brain.

Repetitive elements, often referred to as selfish genes, pose significant challenges to genome assembly and read mapping in bioinformatics. These elements can replicate within the genome without providing functional benefits to the host organism, leading to complexities in accurate genome analysis. This study presents a simulation-based approach to illustrate the impact of repetitive elements on read mapping accuracy. By comparing genome sequences with and without repetitive elements, we demonstrate how these selfish genes create ambiguities and errors in read alignment. The findings underscore the importance of developing advanced bioinformatics tools aligned with artificial intelligence to mitigate the effects of repetitive sequences and improve the reliability of genomic analyses.

This study addresses the prevalent gap between formal and informal architectural methodologies in software engineering. Recognizing the potential of informal architecture artifacts in analytical processes, we introduce a groundbreaking methodology that efficiently transforms these informal components into structured formal models. This method facilitates a deeper understanding and utilization of informal diagrams and enhances analytical capabilities through graph analysis techniques. By leveraging user-friendly tools like Draw.io, the methodology democratizes the modeling process, making sophisticated architectural analyses accessible to a broader spectrum of professionals without requiring deep expertise in formal methods. The innovative aspects of this methodology lie in its ability to streamline the transformation process, significantly improving both the efficiency and effectiveness of model creation and analysis. These enhancements are demonstrated through a practical application involving a sample architecture diagram, where the resulting model is thoroughly analyzed using advanced graph analysis tools like Python's NetworkX library and Neo4j. This approach bridges the theoretical and practical divides in software architecture and sets a new standard for integrating informal artifacts into systematic engineering workflows. In addition, considerations for Artificial Intelligence developments are discussed.

Subgrid scale models for unresolved turbulent fluxes are investigated with a focus on combustion for space propulsion applications. An extension to the gradient model is proposed, introducing a dependency on the local burning regime. The dynamic behavior of the model's coefficients is investigated, and scaling laws are studied. The discussed models are validated using a DNS database of a high-pressure turbulent fuel-rich methane-oxygen diffusion flame. The operating point and turbulence characteristics are selected to resemble those of modern combustors for space propulsion applications to support the future usage of the devised model in this context.

The paper outlines a methodology for developing a model to estimate energy consumption in electric vehicles (EVs). The most robust validation indicators were exhibited by an artificial intelligence method, specifically neural networks. Within this framework, two predictive models for EV energy consumption were developed for winter and summer conditions, based on actual driving cycles. Such models hold particular significance for microscale road analyses. The resultant model for test data in summer conditions demonstrates validation indicators with an R2 of 86% and an MSE of 1.4, while for winter conditions, the values are 89% and 2.8, respectively, confirming its high precision. The paper also presents exemplary applications of the developed models, utilizing both real and simulated microscale data. The results obtained and the presented methodology can be especially advantageous for decision-makers in city road management and infrastructure planners, aiding both cognitive understanding and better planning of charging infrastructure networks.

Daylighting has been widely adopted in recent years due to its potential to improve the indoor environment in terms of visual comfort and energy-saving. One of the energy-saving techniques for energy-efficient buildings is the integration of louver systems. Louvers are considered more efficient for providing daylight in the interior as compared to other daylighting systems. Here, this paper presents the design of a louver system for conducting energy simulations for lighting and cooling requirements in office spaces. The simulation results indicate that the use of louvers in different opening configurations can lead to energy savings, particularly in the lighting aspect. The louver system in office spaces with a 50% louver opening leads to 27.0% energy savings. Further, the results are presented for different louver openings to calculate the lighting and cooling energy savings. The overall performance of the system is better in terms of providing consistent daylight, which eventually improves energy saving.

Matrix asphalt material has poor road performance, which is improved by adding polymer modified agents. The original asphalt material experiment research has a certain limitation in that it cannot truly expose the mechanism and influence of modifiers on asphalt materials. To explore the gain effect of the modified agent on the asphalt material's road performance, the molecular dynamic simulation technology is used to explain its mechanism in the micro dimension. The three parameters of the free volume score, radial distribution function and average directional shift diffusion coefficient are analysed to improve the performance of the modifier on asphalt material, an exploration of the microdimension shows that the amount of SBS modifiers is 6% and the amount of rubber modified asphalt material is 22%. The improvement of materials is better than that of rubber modifiers.

Compressed gas storage of hydrogen has emerged as the preferred choice for fuel cell vehicle man- ufacturers, as well as for various applications like road transport, and aviation. However, designers face increasing challenges in designing safe and efficient composite overwrapped pressure vessels (COPVs) for hydrogen storage. One challenge lies in the development of precise software that con- sider a multitude of factors associated with the filament winding process. These factors include layer thickness, stacking sequence, and the development of particularly robust models for the dome region. Another challenge is the formulation of predictive behavior and failure models to ensure that COPVs have optimal structural integrity. The present study offers an exploration of numerical methods used in modeling COPVs, aiming to enhance our understanding of their performance characteristics. The methods examined include finite element analysis in Abaqus, involving conventional shell elements, continuum shell elements, three-dimensional solid elements, and specialized homogenization tech- niques for multilayered composite pressure vessels. Through rigorous comparisons with type-III pressure vessels from the literature, the research highlights the most suitable choice for simulating COPVs and their practicality. Finally, we propose a new design for type-IV hydrogen composite pressure vessels using one explored method, paving the way for future developments in this critical field.

Using metaheuristics, such as the Evolutionary Algorithm (EA), within control structures is a realistic approach for certain optimal control problems. Their role is often predicting the optimal control values over a prediction horizon using a process model (PM). The big computational effort sometimes causes problems. Our work addresses a new issue: whether a machine learning (ML) algorithm could “learn” the optimal behaviour of the couple (EA, PM). A positive answer is given by proposing datasets apprehending this couple's optimal behaviour and appropriate ML models. Following a design procedure, a number of closed-loop simulations will provide the sequences of optimal control and state values, which are collected and aggregated in a data structure. For each sampling period, datasets are extracted from the aggregated data. The ML algorithm experiencing these datasets will produce a set of regression functions. Replacing the EA predictor with the ML model, new simulations are carried out, proving that the state evolution is almost identical. The execution time decreases drastically because the PM’s numerical integrations are totally avoided. The performance index equals the best-known value. In different case studies, the ML models succeeded in capturing the optimal behaviour of the couple (EA, PM) and yielded efficient controllers.

With an explosion of data in the nearly every domain, from physical and environmental sciences to econometrics and even social science, we have entered a golden era of time-domain data science. In addition to ever increasing data volumes and varieties of time-series, there's a plethora of techniques available to analyses them. Unsurprisingly, machine learning approaches are very popular. In environmental sciences (ranging from climate studies to space weather/solar physics), machine learning (ML )and deep learning (DL) approaches complement the traditional data assimilation approaches. In solar and astrophysics, multiwavelength time-series or lightcurves along with observations of other messengers like gravitational waves provide a treasure trove of time-domain data for ML/DL approaches for modeling and forecasting. In this regard, deep learning algorithms such as recurrent neural networks (RNNs) should prove extremely powerful for forecasting as it has in several other domains. Such methods agnostic of the physics can only predict transient flares that are represented in the original distribution trained on (eg. coloured noise fluctuations) and not special, isolated episodes (eg. a one-off outburst like a major coronal mass ejection) potentially distinguishing them. Therefore it is vital to test robustness of these techniques ; here we attempt to make a small contribution to this by exploring sensitivity of RNNs with some rudimentary experiments. We test the performance of a very successful class of RNNs, the Long Short Term Memory (LSTM) algorithms with simulated lightcurves. As an example, we focus on univariate forecasting of time-series (or lightcurves) characteristic certain variable astrophysical objects (eg. active galactic nuclei or AGN). Specifically, we explore the sensitivity of training and test losses to key parameters of the LSTM network and data characteristics namely gaps and complexity measured in terms of number of Fourier components. We find that typically, the performances of LSTMs are better for pink or flicker noise type sources. The key parameters on which performance is dependent are batch size for LSTM and the gap percentage of the lightcurves. While a batch size of $10-30$ seems optimal, the most optimal test and train losses are under $10 \%$ of missing data for both periodic and random gaps in pink noise. The performance is far worse for red noise. This compromises detectability of transients. Thus, we show that generative models (time-series simulations) are excellent guides for use of RNN-LSTMs in building forecasting systems

Plasmonics is the study of resonant oscillations of free electrons in metals caused by incident electromagnetic radiation. Surface plasmons can focus and steer light on the subwavelength scale. Apart from metals, plasmonic phenomena can be observed in soft matter systems such as electrolytes where resonant charge oscillations can be induced for ions in solution. Due to their larger mass, they are plasmon-active in a lower frequency regime and on a larger wavelength scale. Spatial confinement allows increasingly strong charge interactions and gives rise to nonlocality or spatial dispersion effects. These effects manifest as additional longitudinal propagation modes and are known to cause plasmonic broadening and resonance shifts in metal nanostructures. We derive and discuss the nonlocal optical response of ionic plasmons using a hydrodynamic, two-fluid model in a planar homogeneous three-layer system with electrolyte-dielectric interfaces. Studying such systems enables us to identify and understand plasmonic phenomena in biological and chemical systems.

This study rolls out a robust framework relevant for simulation studies through the Generalised Autoregressive Conditional Heteroscedasticity (GARCH) model using the rugarch package. The package is thoroughly investigated, and novel findings are identified for improved and effective simulations. The focus of the study is to provide necessary simulation steps for volatility estimation that involve "background (optional), defining the aim, research questions, method of implementation, and summarised conclusion". The method of implementation is a workflow that includes writing the code, setting the seed, setting the true parameters a priori, data generation process and performance assessment through meta-statistics. This novel, easy-to-understand steps are demonstrated on financial returns using illustrative Monte Carlo simulation with empirical verification. Among the findings, the study shows that regardless of the arrangement of the seed values, the efficiency and consistency of an estimator generally remain the same as the sample size increases. The study also derived a new and flexible true-parameter-recovery measure which can be used by researchers to determine the level of recovery of the true parameter by the MCS estimator. It is anticipated that the outcomes of this study will be broadly applicable in finance, with intuitive appeal in other areas, for volatility estimation.

Currently, there are different types of technology for the production of electricity that use various energy sources, this causes the establishment of generation centers that provide from a small amount to tens of megawatts of electrical energy. These centers are built to supply electricity to nearby loads through networks integrated into a large electrical system or in isolation with their electrical system. The technological evolution, the different energy sources, and the generation centers close to the consumers entail what has been called a distributed generation (DG), the DG carries with it aspects that need to be analyzed. In this paper, the impact of wind generation on the medium voltage energy distribution network is studied, it was determined that the addition to the distribution network of power by wind turbines less than the transmission center does not produce an impact on the network. Simulated results obtained using SIMULINK and DIgSILENT are presented and discussed.

This work deals with the evaluation of adhesive single-lap joints using ultrasonic guided waves. An adhesive bonded lap joint can be modelled as a three-layer system made up of two adherents and an adhesive. The propagation of guided waves in the joint is developed from matrix formulations. The behavior of the different guided wave modes that propagate in the bonded region is characterized and it is found that their relative amplitudes can be estimated based on the properties of the incoming wave that propagates in the non-bonded region. It was verified that the excitation of these modes is ruled by the degree in which the shapes of both modes match each other. A 3D simulation of two aluminium bonded plates using 500 kHz ultrasonic transducers in a pitch and catch configuration was implemented using the Matlab k-Wave toolbox. Scattering effects due to some produced defects located in the bond line of the lap joints were simulated. Experimental setup with some artificial defects produced in the aluminum joints were used in order to compare with the simulated. Qualitative agreement was observed for the two approaches. The observed deviation can be due to the different characteristics of the experimental and simulated defects.

To improve the wear resistance of polyimide (PI), surface modification was developed. In this study, the tribological properties of graphene (GN), graphene oxide (GO), and KH550-grafted graphene oxide (K5-GO) modified PI were evaluated by molecular dynamics (MD) at the atomic level. The findings indicated that the addition of nanomaterials can significantly enhance the friction performance of PI. The friction coefficient of PI composites decreased from 0.253 to 0.232, 0.136, and 0.079 after coating GN, GO and K5-GO, respectively. Among them, the K5-GO/PI exhibited the best surface wear resistance. Importantly, the mechanism behind the modification of PI was thoroughly revealed by observing the wear state, analyzing the changes of interfacial interactions, interfacial temperature, and relative concentration.

A wave is an energy that can propagate with a medium, the propagation of a wave moves with respect to time by carrying energy that moves with velocity per unit of time. Sea waves are one of the propagating wave problems that are broken down to produce wave propagation with a relatively inhomogeneous minimum amplitude and speed of sea waves which have their own difficulties in solving them numerically. This study aims to analyze the stability of wave propagation of submerged breakwaters using the Boundary Element Method. This research will approximate the boundary discretization of the breakwater domain and then combine it with the Finite Element Method in determining the moving elements of the velocity of fluid flow through a porous submerged breakwater. This study varies the magnitude of the incoming propagation velocity and the influence of the breakwater distance. The results of this study indicate that the resulting minimal wave assuming v = 1 m/s and the breakwater distance of s = 20 m gives a wave reflection with a minimum wave speed and amplitude of 0.12515 m

In this paper, we propose a modeling method based on peridynamics for ductile fracture at high temperatures. A thermoelastic coupling model combining peridynamics and classical continuum mechanics is used to limit the peridynamics calculations to the failure region of a given structure, thereby reducing computational costs. Then, a plastic constitutive model of peridynamic bonds is developed to capture the ductile-fracture process of the structure. Furthermore, an iterative algorithm for ductile-fracture calculation is presented. Finally, several numerical examples are shown. Particularly, the fracture processes of a superalloy structure under 800℃ and 900℃ environments are simulated and compared with experimental results. Our comparisons show that the crack modes captured by the proposed model are similar to experimental observations, which verifies the validity of the proposed model.

Enhancement in chemisorption is one of the active research areas in carbon materials. To remedy the thermally degraded chemisorption at high temperatures, we report a comprehensive study of kink structures in free-standing monoatomic carbon nanowires upon heating. Our Monte Carlo simulation considers multi-monoatomic carbon chains laterally interacted by the Van der Waals force. Our study reveals that the carbon nanowires maintain their linearity regardless of chain length at low temperatures, but this is not the case at high temperatures. Disordered kink structure is observed in the short carbon chains, especially above the Peierls transition temperature. The severe kink structure might increase the possibility of attaching negatively charged atoms, thereby contributing to the development of next-generation materials for chemisorption at high temperatures. We have also provided an important inspection that any physical property of the finite-length carbon chain predicted by ab-initio calculation should reconsider the atomic rearrangement due to the thermal instability at high temperatures.

The interaction between hard-core soft-shell colloids are characterized by having two characteristic distances: one associated with the penetrable, soft corona and another one corresponding to the impenetrable core. Isotropic core-softened potentials with two characteristic length scales have long been applied to understand the properties of such colloids. Those potentials usually show waterlike anomalies, and recent findings have indicated the existence of multiple anomalous regions in the 2D limit under compression, while in 3D only one anomalous region is observed. In this direction, we perform Molecular Dynamics simulations to unveil the details about the structural behavior in the quasi-2D limit of a core-softened colloid. The fluid was confined between highly repulsive solvophobic walls, and the behavior at distinct wall separation and colloid density was analyzed. Our results indicated a straight relation between the 2D or 3D-like behavior and the layers separation. We can relate that if the system behaves as independent 2D-layers, it will have a 2D-like behavior. However, for some separations the layers are connected, with colloids hopping from one layer to another – having then a 3D-like structural behavior. Those findings fill the gap in the depiction of the anomalous behavior from 2D to 3D.

The incorporation of unmanned aircraft terminal operations into the scope of Detect and Avoid systems necessitates analysis of the safety performance of those systems—principally, an assessment of how well those systems prevent loss of well clear from and collision with other aircraft. This type of analysis has typically been conducted by Monte Carlo simulation with synthetic, statistically representative encounters between aircraft drawn from an appropriate encounter model. While existing encounter models include terminal airspace classes, none explicitly represents the structure expected while engaged in terminal operations, e.g., aircraft in a traffic pattern. The work described herein is an initial model of such operations, scoped at this time specifically for assessment of unmanned aircraft landings and encounters with other aircraft either landing or taking off. The model shares the Bayesian network foundation of other MIT Lincoln Laboratory encounter models but tailors those networks to address structured terminal operations, i.e., correlations between trajectories and the airfield and each other. This initial model release is intended to elicit feedback from the standards-writing community.

Hands-on type training of Integrated Computational Materials Engineering (ICME) is characterized by assisted application and combination of multiple simulation software tools and data. In this paper, we present recent experiences in establishing a cloud-based infrastructure to enable remote use of dedicated commercial and open access simulation tools during an interactive on-line training event. In the first part, we summarize the hardware and software requirements and illustrate how these have been met using cloud hardware services, a simulation platform environment, a suitable communication channel, common workspaces and more. The second part of the article focuses (i) on the requirements for suitable on-line hands-on training material and (ii) on details of some of the approaches taken. Eventually, the practical experiences made during three consecutive on-line training courses held in September 2020 with 35 nominal participants each, are discussed in detail.

The paper introduces a valuable new description of fatigue strength in relation to material properties and thus a new perspective on the overall understanding of the fatigue process. Namely, a relation between the endurance limits and the accompanying values of the critical resolved shear stress (CRSS) for various metallic materials has been discovered by means of a multiscale approach for fatigue simulation. Based on the uniqueness of the relation, there is a strong indication that it is feasible to relate the endurance limit to the CRSS, and not to the ultimate strength as often done in the past.

History is often thought to be dull and boring – where large numbers of facts are memorized for passing exams. But the past informs the present and future, especially in delineating the context surrounding specific events that, in turn, help provide a deeper understanding of their causes and implications. Scientific progress (whether incremental or breakthroughs) is built upon prior work. Chronological examination of computational chemistry’s evolution reveals the existence of major “epochs” (e.g., transition from semi-empirical methods to first principles calculations), and the centrality of key ideas (e.g., Schrodinger equation and Born Oppenheimer approximation) in potentiating progress in the field. The longstanding question of whether computing power (both capacity and speed) or theoretical insights play a more important role in advancing computational chemistry was examined by taking into account the field’s development holistically. Specifically, availability of large amount of computing power at declining cost, and advent of graphics processing unit (GPU) powered parallel computing are enabling tools for solving hitherto intractable problems. On the other hand, this essay argues (using Born Oppenheimer approximation as an example) that theoretical insights’ role in unlocking problems through simple (but insightful) assumptions is often overlooked. Collectively, the essay should be useful as a primer for appreciating major development periods in computational chemistry, from which counterfactual questions illuminate the relative importance of theoretical insights and advances in computer science in moving the field forward.

Physical-law based models are widely utilized in the aerospace industry. One such use is to provide flight dynamics models for use in flight simulators. For human-in-the-loop use, such simulators must run in real-time. Due to the complex physics of rotorcraft flight, to meet this real-time requirement, simplifications to the underlying physics sometimes have to be applied to the model, leading to model response errors in the predictions compared to the real vehicle. This study investigated whether a machine-learning technique could be employed to provide rotorcraft dynamic response predictions, with the ultimate aim of this model taking over when the physics-based model's accuracy degrades. In the current work, a machine-learning technique was employed to train a model to predict the dynamic response of a rotorcraft. Machine learning was facilitated using a Gaussian Process (GP) non-linear autoregressive model, which predicted the on-axis pitch rate, roll rate, yaw rate and heave responses of a Bo105 rotorcraft. A variational sparse GP model was then developed to reduce the computational cost of implementing the approach on large data sets. It was found that both of the GP models were able to provide accurate on-axis response predictions, particularly when the input contained all four control inceptors and one lagged on-axis response term. The predictions made showed improvement compared to a corresponding physics-based model. The reduction of training data to one-third (rotational axes) or one-half (heave axis) resulted in only minor degradation of the GP model predictions.

The present work aims at the comprehensive application of stochastic and optimization tools with the support of Information and Communication Technologies (ICT) through a case study in a logistics process for electronic goods; simulation and Response Surface Methodology (RSM) are applied for this purpose. The problem to be evaluated is to define an optimal distribution cost for products shipped to wholesale customers located in different cities in Mexico from a manufacturing plant in Tijuana, Mexico. The factors under study are the product allocation for each distribution center, finished good inventory level and on time deliveries, which are supposed to be significant to get the objective. The methodology applied for this problem considers the design of a discrete event simulation model to represent virtually the real life of logistics process, which is considered a complex system due to different activities are interrelated to carry it out. This model is used to execute the different experiments proposed by the RSM. The results obtained from simulation model were analyzed with the RSM to define the mathematical model that allows identifying the parameters of the factors in order to optimize the process. The findings prove how the ICT facilitate the application of stochastic tools with the purpose of process optimization.

Network Simulators (NS) is typically used to study services and applications in complex scenarios due to the infeasibility of deploying real testbeds. This is the case of Mobile Ad hoc Networks (MANETs) which can be extensively used in emergency situations or to gather information without infraestructure. An important factor to get realiable results in the MANETs’ simulations is the wireless channel module of NSs. In this report, we explain how thw wireless channel is implemented in NS-3 and it can be configured.

In the development of automatic control, PID control is the oldest of the basic control mode, the control algorithm is the most widely used in engineering, especially the applied research of robustness has extensive engineering practical value. In this paper, based on the principle of the internal model PID parameter setting method was studied, through different approximate processing method, derived the three different formula of PID internal model setting and simulation verify the effectiveness of the algorithm. At the same time, the robustness of the controlled process under different parameter perturbation is theoretically analyzed and simulated.Finally, the paper summarizes the whole paper and looks forward to the future development trend.

This paper introduces a surrogate model to reduce the huge computational load in the process of simulation-optimization and uncertainty analysis. First, the groundwater numerical simulation model was established, calibrated and verified in the northeast of Hetao Plain. Second, two surrogate models of simulation model were established using support vector regression (SVR) method, one (surrogate model A, SMA) was used to describe the corresponding relationship between the pumping rate and average groundwater table drawdown, and another (surrogate model B, SMB) was used to express the corresponding relationship between the hydrogeological parameter values and average groundwater table drawdown. Third, an optimization model was established to search an optimal groundwater exploitation scheme using the maximum total pumping rate as objective function and the limitative average groundwater table drawdown as constraint condition, the SMA was invoked by the optimization model for obtaining the optimal groundwater exploitation scheme. Finally, the SMB was invoked in the process of uncertainty analysis for assessing the reliability of optimal groundwater exploitation scheme. Results show that the relative error and root mean square error between simulation model and the two surrogate models are both less than 5%, which is a high approximation accuracy. The SVR surrogate model developed in this study could not only considerably reduce the computational load, but also maintain high computational accuracy. The optimal total pumping rate is 7947 m3/d and the reliability of optimal scheme is 40.21%. This can thus provide an effective method for identifying an optimal groundwater exploitation scheme and assessing the reliability of scheme quickly and accurately.

Carrying out technological tests and research is indispensably connected with high costs and elongation of implementation time of new casting technologies and their modifications in industry. Hence, the application of specialised computer software, enabling the simulation and analysis of metallurgical and casting processes in modern foundry industry is of special interest. The present work presents an experimental application of MAGMASoft software in casting process of EV31A magnesium alloy structural element of helicopter engine. The results of computer simulation have been compared with industrial cast of the simulated element, fabricated in the same conditions. It has been revealed that the computer simulation provides a complex information on the analysed process, leading to reduction of costs and time, connected with technological tests in implementation of new casting technologies.

In this study, we repositioned thiopurine drugs used for the treatment of acute leukaemia as new tyrosinase inhibitors. Tyrosinase catalyses two distinct and successive oxidations in melanin biosynthesis: the conversions of tyrosine to dihydroxyphenylalanine (DOPA) and DOPA to dopaquinone. Continuous efforts are underway to discover small molecule inhibitors of tyrosinase for therapeutic, cosmetic, and agricultural purposes. Structure-based virtual screening has predicted inhibitor candidates for mushroom tyrosinase from drugs approved by the US Food and Drug Administration (FDA). Enzyme assays have confirmed the thiopurine leukaemia drug, thioguanine, as a tyrosinase inhibitor. Two other thiopurine drugs, mercaptopurine and azathioprine, were also evaluated for their tyrosinase inhibitory activity; mercaptopurine caused stronger inhibition than thioguanine did, whereas azathioprine was a poor inhibitor. The inhibitory constants of thioguanine and mercaptopurine were calculated as 52 and 16 µM, respectively, and the value of mercaptopurine was comparable to that of the well-known inhibitor kojic acid (13 µM). The cell lysate and melanin content assay in B16F10 melanoma cells confirmed that the compounds inhibited mammalian tyrosinase. In particular, 50 µM thioguanine reduced the melanin content by 57% without cytotoxicity. Furthermore, the thiopurine drugs shared little chemical similarity with the known tyrosinase inhibitors.

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.

The object of this work is to determine the correlation on the Nusselt number on the individual rows of a four-row tubular finned heat exchanger with continuous fins with a staggered tube arrangement using CFD modelling. Correlations for calculating Darcy-Weisbach friction factors on individual tube rows were also determined. Relationships for the Nusselt number and friction factor derived for the entire exchanger based on CFD modelling were compared with those available in the literature determined using experimental data. The maximum relative differences between the Nusselt number for a four-row exchanger determined experimentally and by CFD modelling are in the range from 22% for a Reynolds number based on a tube's outside diameter of 1,000 to 30% for a Reynolds number of 13,000. The maximum relative differences between the friction factor for a four-row exchanger determined experimentally and by CFD modelling are in the range of 50% for a Reynolds number based on a tube outer diameter of 1,000 to 10% for a Reynolds number of 13,000. The CFD modeling performed shows that in the range of Reynolds numbers based on hydraulic diameters from 150 to 1,400, the Nusselt number for the first row in a four-row finned heat exchanger is about 22% to 15% higher than the average Nusselt number for the entire exchanger. In the range of Reynolds number changes based on hydraulic diameter from 2,800 to 6,000, the Nusselt numbers on the first and second rows of tubes are close to each other. Correlations on Nusselt numbers and friction factors derived for individual tube rows can be used in the design of plate-fin and tube heat exchangers used in equipment such as air-source heat pumps, automotive radiators, air-conditioning systems and in air hot-liquid coolers. In particular, the correlations can be used to select the optimum number of tube rows in the exchanger.

In this work, the thermodynamic data basis and EOS modeling necessary to simulate the fractionation of organic liquid products (OLP), a liquid reaction product obtained by thermal catalytic cracking of palm oil at 450ºC, 1.0 atmosphere, with 10% (wt.) Na2CO3 as catalyst, in multistage countercurrent absorber/stripping columns using SC-CO2 as solvent, with Aspen-Hysys was systematically investigated. The chemical composition of OLP was used to predict the physical (), thermo-physical properties (Tb, Tc, Pc, Vc), and acentric factor () of all the compounds present in OLP by applying the group contribution methods of Marrero-Gani, Han-Peng, Marrero-Pardillo, Constantinou-Gani, Joback and Reid, and Vetere. The RK-Aspen (EOS) used as thermodynamic fluid package, applied to correlate the experimental phase equilibrium data of binary systems organic liquid products compounds (OLP)-i/CO2 available in the literature. The group contribution methods selected based on the lowest relative average deviation by computing Tb, Tc, Pc, Vc, and . For n-alkanes, the method of Marrero-Gani selected for the prediction of Tc, Pc and Vc, and that of Han-Peng for . For alkenes, the method of Marrero-Gani selected for the prediction of Tb and Tc, Marrero-Pardillo for Pc and Vc, and Han-Peng for . For unsubstituted cyclic hydrocarbons, the method of Constantinou-Gani selected for the prediction of Tb, Marrero-Gani for Tc, Joback for Pc and Vc, and the undirected method of Vetere for . For substituted cyclic hydrocarbons, the method of Constantinou-Gani selected for the prediction of Tb and Pc, Marrero-Gani for Tc and Vc, and the undirected method of Vetere for . For aromatic hydrocarbon, the method of Joback selected for the prediction of Tb, Constantinou-Gani for Tc and Vc, Marrero-Gani for Pc, and the undirected method of Vetere for . The regressions show that RK-Aspen EOS was able to describe the experimental phase equilibrium data for all the binary pairs undecane-CO2, tetradecane-CO2, pentadecane-CO2, hexadecane-CO2, octadecane-CO2, palmitic acid-CO2, and oleic acid-CO2, showing average absolute deviation (AADx) between 0.8% and 1.25% for the liquid phase and (AADy) between 0.01% to 0.66% for gaseous phase.

The application of numerical simulation methods for studying vertical-axis wind turbines offers significant advantages over conventional horizontal-axis wind turbines regarding wind energy utilisation, start-up wind speed, and environmental impact. This paper aims to investigate and establish the aerodynamic design performance of asymmetrical (NACA 4412) airfoils used in the application of vertical-axis wind turbines. The computational fluid dynamics (CFD) simulation uses Ansys software based on the Reynolds Averaged Navier-Stokes (RANS) equations. The aerodynamic parameters (pressure and velocity) are evaluated and compared within a range of angles of attack (AoA) 5-12 degrees at a fixed Reynolds number, as is a usual condition for wind turbine application. The lift coefficient (Cl), drag coefficient (Cd), and Cl/Cd ratio are obtained within the range AoA for the asymmetrical airfoils, and the performances have been predicted using the potential flow panel and CFD methods. This study suggests that while Xfoil may not be as precise as computational fluid dynamics (CFD), its predicted lift and drag coefficients generally align with experimental results. These help us to understand the best air-foil selection in a wind turbine application and predict its optimum AoA at which it performs at its best.

This study evaluates eight-year ownership costs for battery electric vehicles (BEV) versus non-plugin hybrid vehicles using forecasting to estimate future electricity and conventional gasoline prices and incorporating these in a multiple design of experiments simulation. Results suggest that while electric vehicles are statistically dominant in terms of variable costs over an 8-year life-span, high-performance hybrid non-plugins achieve variable fuel costs nearly as good as low-performing electric vehicles (those attaining only 3 miles per kilowatt hour) and that these hybrid acquisition costs are (on average) lower yet the vehicles retain higher residual values. In general, the six smallest ownership costs are split evenly between hybrid and electric vehicles; however, inflation for conventional regular gasoline is estimated to outstrip inflation per kilowatt hour. Thus, non-plugin hybrid cars are likely to require considerably more advanced engineering to keep pace.

The accumulation of sea surface debris around the coastal waters of Malta poses significant ecological and environmental challenges, negatively affecting marine ecosystems and human activities. This issue is exacerbated by the lack of an effective system tailored to predict surface debris movement specifically for the Islands of Malta. To address this gap, a pipeline that combines a machine learning (ML) based prediction system with a physics-based model is proposed. This pipeline uses historical sea surface currents (SSC) velocities data to forecast future conditions and visualise debris movement. Central to this system are LSTM and GRU models, trained to predict SSC velocities for the next 24 hours for a specific area. These predictions are then utilised by a Lagrangian model to simulate and visualise the debris movement, providing insights into future dispersion patterns. A comparative evaluation of the models showed that the LSTM model outperformed the GRU model, with lower error metrics such as mean absolute error (MAE), mean squared error (MSE), and root mean squared error (RMSE), alongside narrower interquartile ranges (IQR). This method offers a tailored approach to addressing sea surface debris around Malta by accurately predicting SSC velocities and visualising debris movement, improving cleanup operations, and marine conservation strategies.

The molecular dynamics simulation has been used to investigate the structural and transport properties of (Ba_0.5-xSr_x)La_0.5InO_3-δ (x=0, 0.1, 0.2) oxygen-ion conductor. The previous studies reported that the ionic conductivity of Ba-doped LaInO3 decreases because Ba dopant forms narrow oxygen path in the lattice, which could hinder the diffusion of oxygen ion. In this study, we reveal the mechanism to improve the ionic conductivity by Ba and Sr co-doping on La site in LaInO3 perovskite oxide. The results show that the ionic conductivity of (Ba_0.5-xSr_x)La_0.5InO_3-δ increases with increasing numbers of Sr ions, which oxygen diffusion paths including Sr ion have larger critical radius than Ba ions. The RDF calculations showed the heights of peak in composition including Sr ions is lower and broaden, so oxygen ions moved easily into other oxygen sites.

The energy transfer process of laser selective melting is very complex. To study the effect of la-ser selective melting on the microstructure and properties of 18Ni-300 martensitic steel, ABAQUS was used to simulate the temperature of laser cladding 18Ni-300 martensitic steel at different time points and different laser power. The results show that the cross-section shape of the molten pool changes from round to oval With the increase of laser power, the higher the peak value of temperature time curve, the greater the temperature gradient; and the laser clad-ding experiment of 18Ni-300 martensitic steel was carried out, and the microstructure and me-chanical properties of the samples under different laser power were analyzed. The results show that with the increase of laser power, the grain size of the cladding layer becomes smaller and the microstructure becomes more compact; the hardness of the side surface of the sample is higher than that of the upper surface, and the tensile strength and elongation show a trend of first increasing and then decreasing.

Recent discoveries of potential ice particles and ice-cemented regolith on celestial bodies like the Moon and Mars have ushered in new opportunities for developing technologies to extract water, facilitating future space missions and activities on these celestial surfaces. This study delves into the potential for water extraction from regolith through an experiment designed to test water recuperation from regolith simulant under varying gravitational conditions. The resultant water vapor extracted from the regolith is re-condensed on a substrate surface and collected in liquid form. Three types of substrates, hydrophobic, hydrophilic, and grooved, are explored. The system’s functionality was assessed during a parabolic flight campaign simulating three distinct gravity levels: microgravity, lunar gravity, and Martian gravity. Our findings reveal that the hydrophobic surface demonstrates the highest efficiency due to drop-wise condensation, and lower gravity levels result in increased water condensation on the substrates. This experiment aims to provide insights into in-situ water recovery, which is pivotal for establishing economically-sustainable water supplies for future missions.

In rock blasting for mining production, stress waves play a major role in rock fracturing along with explosion gases. Better energy distribution improves fragmentation and safety, lowers production costs, increases productivity, and controls ore losses and dilution. Blast outcomes vary significantly with the choice of the explosive and the properties of the rock mass encountered. This study analyzes the effects of rock mass and explosives properties on the blast outcomes through numerical simulation using data from the case study and later validates the simulation results from the field blast fragmentation. The outcomes suggest that, for a given set of rock properties, the choice of explosive has a major influence on the resulting fragmentation. Strong explosives favor large fracture extents in hard rocks, while less strong explosives offer a better distribution of explosive energy and fractures. The presence of rock structures such as rock con-tacts and joints influences the propagation of stress waves and fractures depending on the structures' material properties, intensity and orientations, and the direction and strength of the stress wave. To achieve effective fragmentation, the blast design should mitigate the effect of variability in the rock mass by ensuring adequate energy distribution within the limits of geo-metrical design.

Home care centers face both an increase in demand and many variations during the execution of routes, compromising the routes initially planned: robust solutions are not effective enough, it is necessary to move on to resilient approaches. We create a close to reality use case supported by interviews of staff at home health care centers, where caregivers are faced with unexpected events that compromise their initial route. We model, analyze and compare three resilient approaches to deal with these disruptions: a baseline approach without any collaboration, a distributed collaborative approach, and a centralized collaborative approach, where we propose a centralization and sharing of information to improve local decision-making. The latter reduces the number of late arrivals by 11% and the total time of late arrival by 21%, and also halves the number of routes exceeding the end of work time (contrary to the distributed collaborative approach, due to the time wasted reaching colleagues). The use of a device, such as a smartphone application, to centralize and share information thus allows better mutual assistance between caregivers. Moreover, we highlight several possible openings like the coupling of simulation and optimization to propose a more resilient approach.

Studies on the detection of layers with elevated black carbon aerosol (BC) concentrations and the formation conditions of these layers help understand the vertical distribution of BC concentrations, which will provide a basis for the assessment of climate effects and early BC pollution warnings. By using the Weather Research and Forecasting with Chemistry (WRF-Chem) numerical model, we performed a numerical simulation analysis on the authenticity of strong elevated BC concentration layers that were detected by an aircraft in the mixing layer over Harbin, China, which is a high-emission area, on a clear sunny afternoon in the early heating period of 2016. We then discuss possible problems and solutions when non-vertical paths are used to detect the vertical distribution of BC concentrations. Finally, we discuss the favorable conditions for the formation of elevated BC concentration layers by weak vertical flow. The results show that the horizontal variability of BC concentration in the mixing layer in the observation area in Harbin was sufficiently large during the measurement. This produced a false elevated layer, as detected by the aircraft during one round of spiral flight in the mixing layer. The root mean square of the horizontal distribution of BC concentration did not change with height in the mixing layer during the daytime, but it decreased with the thickness of the mixing layer and was higher in the mixing layer than in the free atmosphere. Therefore, the thinner the mixing layer, in which the vertical distribution of the BC concentration is detected in an inclined path, the stronger interference of the horizontal variability on the detected results. When a spiral flight detection path is used, the aircraft should fly at least two rounds in the mixing layer. In the daytime, due to strong turbulence in the mixing layer, weak vertical uplift is not favorable for the occurrence of elevated BC concentration layers in the mixing layer. In the nighttime, if weak vertical uplift is well matched with the BC concentration or its vertical gradient, elevated BC concentration layers can be formed in the atmosphere. Compared with upper layers far from the ground, nighttime elevated layers are easier to form in lower layers near the ground because high BC concentrations or large vertical gradients are more likely to occur in the lower layers. Both cases facilitate the occurrence of large vertical upward transport rates of BC.

Polymethyl methacrylate (PMMA) polymer is widely used in various fields today. In order to thoroughly reveal the structural impact performance of PMMA materials, this paper is based on the comprehensive Johnson-Cook constitutive model and damage failure model, and accurately confirm the J-C constitutive and damage failure model parameters of PMMA through material test data, The dynamic process of steel bullet impacting PMMA plate structure is analyzed by finite element software ABAQUS. The calculation results show that the numerical simulation results in this paper are in good agreement with the experimental test data. Therefore, the feasibility and accuracy of the impact analysis of PMMA structures based on J-C constitutive and damage failure models in this paper are studied. Finally, based on the J-C constitutive model and damage failure model, the variation of the residual velocity of the bullet with the PMMA plate thickness is analyzed in depth, that is, the results show that the residual velocity of the bullet has a certain linear relationship with the plate thickness.

Due to the accuracy of numerical calculation of fluid flow inside a hydrocyclone can be obtained using Computational Fluid Dynamics (CFD), highly modified super computers are used to simulate the fluid flow and track particle motion inside a hydrocyclone. This paper deals with the numerical study using three multiphase models viz. Volume of fluid, Mixture and Eulerian model. The dimensions of the hydrocyclone taken into consideration for numerical analysis is same as considered by Rajamani. Validation of axial and tangential velocities at different strategically decided axial stations, RMS axial and tangential velocity profiles of the hydrocyclone is done using Reynolds Stress Model (RSM). The hydrocyclone model has been designed in Creo 3.0 using the same dimensions which later was imported to CFD for meshing. Fine hexagonal mesh numbering up to 5 lacs were constructed to obtain optimum results. Fluid flow was allowed to be developed in ANSYS FLUENT 16.2. Entire simulation took 96 hours to generate results and track particle movements inside the hydrocyclone. The particle tracking has been done using three multiphase model. The first being the volume of fluid was used for validation purposes and the comparison of the Mixture and Eulerian model are the basic focus of this research work. Conclusive results indicate that usage of different multiphase model does not result in variation in particle motion. The slight variation in grade efficiency values are hardly noticeable. The Mixture model and Eulerian model predict lower separation efficiency as compared with Volume of fluid multiphase model.

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.

Natural gas is an important energy source among various fossil fuels. However, natural gas typically contains a significant amount of water vapor, which can pose challenges in its usage. Therefore, the process of removing water vapor from natural gas, known as gas dehydration, is crucial in the gas industry. The presence of water vapor in the gas supply can lead to the formation of hydrates, which can cause issues such as blockages in pipelines. To tackle this problem effectively, gas dehydration makes use of Tri ethylene glycol (TEG) as a drying agent. TEG works by selectively absorbing water vapor from the natural gas flow, thereby significantly reducing its moisture content.In the gas dehydration process, wet gas is treated by using lean glycol in an absorber, where the water vapor is removed. The resulting rich glycol is then recovered and recycled for further use. In this study, we explore the possibility of replacing nitrogen with dry natural gas in the re-generator of the glycol dehydration system. The aim is to evaluate the feasibility and effectiveness of this alternative approach. To assess the performance of both techniques, we employed HYSYS modeling and simulation. Through this analysis, we compared the capital and utility expenses associated with each method while ensuring that the glycol purity requirements remained unchanged. By examining the results obtained from the simulations, we can gain insights into the economic viability and efficiency of utilizing dry natural gas in the re-generator stage of the glycol dehydration process.In addition to the primary purpose of removing water vapor, the wet gas obtained from the stripping mechanisms in the glycol dehydration process can serve additional functions. It can be utilized to power steam pumps and compressors, thereby maximizing energy efficiency within the system. Alternatively, the wet gas can be recycled back into the process for further treatment. To develop a comprehensive understanding of the entire mechanism, we constructed a model based on the actual flow diagram. This model takes into account the various components and processes involved in the glycol dehydration system, including the stripping mechanisms and their connection to other equipment. By analyzing the data and outcomes generated by this model, we can derive valuable insights. These findings can be utilized to optimize the heat and material balance within the plant, ensuring efficient operation and potentially leading to the design of an improved system in terms of energy consumption and overall performance

One of the non-linear phenomena that affect high bandwidth and long reach communication systems is the non-linear phenomenon called four-wave mixing (FWM). Unfortunately, the simulation of such systems aiming to obtain their design parameter limitations require more time as the number of channels increases. In this paper, we propose a new high-performance computational model to obtain optimal design parameters in a multi san Dense Wavelength Division Multiplexing (DWDM) system, limited by FWM and the intrinsic Amplified Spontaneous Emission (ASE) noise of optical amplifiers employed in each segment. The simulation in this work provides a complete optical design characterization and compares the efficiency and speed improvement of the proposed parallelization model versus a previous sequential model. Additionally, an analysis of the computational complexity of parallel model is presented, where two parallel implementations are used. First, Open Multi−Processing (OpenMP), based on the use of a central, multi-core processing unit is used and secondly the Compute Unified Device Arquitecture (CUDA), which is based on the use of graphics processing unit. Results show that parallelism improves to up to 40 times the performance of the simulation when nested parallelization with CUDA is used, over de sequential method and up to 6 times compared with the implementation with OpenMP using 12 processors. Within our parallel implementation, it is possible to simulate with an increased number of channels, that was unpractical in the sequential simulation.

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.

SOCS2, an E3 ubiquitin ligase, regulates the JAK/STAT signaling pathway, essential for cytokine signaling and immune responses. Its dysregulation contributes to cardiovascular diseases (CVDs) by promoting abnormal cell growth, inflammation, and resistance to cell death. This study aimed to elucidate the molecular mechanisms underlying the interactions between Lumbricus-derived proteins and peptides and SOCS2, with a focus on identifying potential therapeutic candidates for CVDs. Utilizing a multifaceted approach, advanced computational methodologies, including 3D structure modeling, protein-protein docking, 100 ns molecular dynamics (MD) simulations, and MM/PBSA calculations, were employed to assess the binding affinities and functional implications of Lumbricus-derived proteins on SOCS2 activity. The findings revealed that certain proteins, such as Lumbricin, Chemoattractive glycoprotein ES20, and Lumbrokinase-7T1, exhibited similar activities to standard antagonists in modulating SOCS2 activity. Furthermore, MM/PBSA calculations were employed to assess the binding free energies of these proteins with SOCS2. Specifically, Lumbricin exhibited an average ΔGbinding of -59.25 kcal/mol, Chemoattractive glycoprotein ES20 showed -55.02 kcal/mol, and Lumbrokinase-7T1 displayed -69.28 kcal/mol. These values suggest strong binding affinities between these proteins and SOCS2, reinforcing their potential therapeutic efficacy in cardiovascular diseases. Further in vitro and animal studies are recommended to validate these findings and explore broader applications of Lumbricus-derived proteins.

Heat transfer enhancement and hydrodynamic characteristics of nanofluid use in a micro heat exchanger is investigated for cooling electronic components working in hot climatic conditions. The cooling fluid employed was water and TiO2 nanoparticles at concentrations of 1% and 5%, Reynolds numbers ranged from 400 to 2000, and inlet temperatures ranged between 35ºC and 65ºC. At a nanofluid inlet temperature of 55ºC and a nanoparticle concentration of 1%, the Nusselt number increased by 23% up to 54% as the Reynolds number varied between 400 and 2000. At a nanoparticle concentration of 5%, the percentages which correspondingly enhanced the Nusselt number were 32% and 63%. The temperature of the electronic heating component decreased by 4.6-5.2ºC when the nanofluid concentration was increased from 0 to 5% at a Reynolds number of 400 and a nanofluid inlet temperature of 35ºC. Small increments in pressure drop of about 6% and 13% were observed at nanofluid concentrations of 1% and 5%, respectively. With nanoparticle concentrations of 1% and 5%, a Reynolds number of 2000 and a nanofluid inlet temperature of 35ºC, performance evaluation criterion (PEC) values of 1.36 and 1.45 were obtained. When the nanofluid inlet temperature was increased to 65ºC, the PEC parameter decreased to 1.02-1.10 for both concentrations.

It is imperative to examine the performance of wind turbines both in steady and unsteady states due to their significant role in generating renewable energy by utilizing wind power. The computational fluid dynamics method (CFD) is one of the most efficient tools in this field, and the unsteady state has a great deal of importance when predicting turbine performance. Using the CFD method, the hydrodynamic performance of two types of offshore and onshore horizontal-axis wind turbines in the unsteady state was examined. Offshore wind turbines were modeled using the SST turbulence model and onshore wind turbines were modeled using the large eddy simulation (LES). Three-dimensional results of the simulation were compared and validated with experimental results, and good agreement between the two results indicates that the assumptions and method were accurate. Vortices were also studied in relation to the blade tip and their formation and development. Increasing the number of blades results in a reduction in torque, as well as a rise in vortices caused by the tips of the rotor blades. Due to the intensity of turbulence, the distribution of pressure on the surfaces will become irregular as the wind speed increases.

In response to the new concept of the impact of total climate production factors on plant phenology, this study will verify the feasibility of simulating plant phenology and triggering thresholds based on total climatic production factors by using the phenological and meteorological observation data of S. krylovii plant from 1985 to 2018 at the Xilinhot National Climate Observatory of China Meteorological Administration. The results indicate that the total climate production factors influencing plant phenological changes can be well used for phenological simulation and its triggering thresholds. The mutation of cumulative climate production potential based on total climate production factors can effectively indicate the green-up date and the wilting date of S. krylovii plant, and their triggering thresholds depend on the parameters of climate resource change and plant biology, which are (0.085, –5.363) and (0.086, –27.620), respectively. The cumulative climate production potential based on total climate production factors can effectively indicate the heading date of S. krylovii plant, and its triggering thresholds also depends on the parameters of climate resource change and plant biology, which is (394.632，–38026.268). Furthermore, the results support the viewpoint that the climate abrupt changes determine the beginning and the ending of plant growth, while the accumulative climate resources determine the other phenological dates. This study provides new ideas for the study of plant phenology.

With the every passing day, the demand for data traffic is increasing and this demand forces the research community not only to look for alternating spectrum for communication but also urges the radio frequency planners to use the existing spectrum smartly. Cell size is shrinking with the every upcoming communication generation which makes the base station placement planning complex and cumbersome. In order to make the next-generation cost-effective, it is important to design the network in such a way which utilizes minimum number of base stations while ensure coverage and quality of service. This paper aims at develop a new approach using hybrid metaheuristic and metamodel applied in multi-transmitter placement planning (MTPP) problem. We apply radial basis function (RBF) metamodel to assist particle swarm optimizer (PSO) in a constrained simulation-optimization (SO) of MTPP to mitigate the associated computational burden of optimization procedure. We evaluate the effectiveness and applicability of proposed algorithm in a case study by simulating MTPP model with two, three, four and five transmitters.

Diabetic wound (DW) is the most devastating complication resulting in significant mortality and morbidity in diabetic patients. Although the pathophysiology of DWs is multifaceted, evidence revealed that prolonged inflammation with infections, extracellular matrix (ECM) degradation and unnecessary NETosis impair DW healing. This theoretical problem commands the necessity of developing a novel strategy focused on targeting the 'specific' molecular modalities of DW. The primary culprits, matrix metalloproteinase (MMP)-9 and protein kinase C (PKC)-βII, are responsible for impaired angiogenesis, NETosis, and ECM degradation. Thus, there is reinvigorated interest in identifying selective inhibitors for the effective management of DW. The current study exemplified human β-defensin-2 (HBD-2), a biological macromolecule as a dual-inhibitor of MMP-9 and PKC-βII using protein-protein docking and molecular dynamics simulation studies. Residue-residue interactions and binding affinity were investigated using Z-dock. Chemical bonding behavioral changes, structural dynamics, and functional changes were determined using GROMACS by analyzing RMSD, ROG, RMSF, SASA, FEL, and PCA. Overall, the data analysis revealed that HBD-2 possesses strong binding affinity and stability against MMP-9 and PKC-βII, which can be an ideal therapeutic for the accelerated healing of DW. The study provides valuable insights into the molecular mechanisms underlying hBD-2's potential therapeutic effects, offering new avenues for the development of innovative treatment strategies. The clinical relevance of our findings lies in their potential to inform the development of new approaches for diabetic wound management, addressing a significant healthcare concern.

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 stability of the filling roof as an important bearing unit in the stope of the access stope in the filling mining method is of great significance to guarantee the safe and efficient production of the mine. Arrangement of mining approach in downward cemented filling stope is the key factor af-fecting stability of filling body roof. Based on combination of laboratory test, theoretical analysis and numerical simulation, the influence of different mining approach arrangement on stability of filling body roof is analyzed. The weak filling surface is formed between adjacent mining paths. The mechanical strength of the weak filling surface is significantly reduced by laboratory experiments. The relationship between distribution of the weak filling surface, azimuth angle and stability of filling roof is further studied by numerical simulation. The results show that the stability of the filler roof is the best when the upper and lower stratified mining approach is arranged vertically.

The efficiency and the flame stabilization are two of the main parameters in the design of combustors according to the current policies imposed to the commercial aircraft industry. An alternative for flame stabilization and high efficiency in the combustion process in combustors is the concept of trapped vortex combustor (TVC). The objective of this study is to determine the optimal location and size of the injection holes for the airflow supplied to a TVC by means of a numerical simulation for non-reactive flow. The results showed a two vortex flow structures in the cavity that change their size and intensity according to the allocation and size of the injection holes. The total pressure lost, flow stability, velocity distribution, vortex size and intensity were the parameters for evaluating the different configurations. The optimal behavior was for a set of air injection holes at the top fore wall of the cavity in combination with a second set located at the bottom of the after wall.

This research paper presents a comprehensive study on the gasification of wheat straw pellets in a 10-kW fixed bed gasifier through a combination of Computational Fluid Dynamics (CFD) simulation and experimental validation. The developed 2D CFD model in ANSYS meshing simulates the gasification process in ANSYS Fluent software. The investigation evaluates key parameters such as equivalence ratio, higher heating value, and temperature distribution within the gasifier to enhance syngas production efficiency. The simulated results exhibit a noteworthy agreement with experimental data obtained from gasification. The impact of the equivalence ratio on gas production and lower heating value (LHV) is systematically explored, revealing that an equivalence ratio of 0.35 is optimal for syngas production. The resulting producer gas composition at this optimum condition includes CO (~27.67%), CH4 (~3.29%), CO2 (~11.09%), H2 (~11.09%), and N2 (~51%). The study further investigates the positive influence of reactor temperature on increasing syngas quantity while considering the uneven shape of the reactor and various thermal reactions affecting temperature, static pressure, velocity, and density. The findings contribute valuable insights to improve the efficiency of fixed-bed gasifiers, offering essential information on performance parameters for sustainable and optimized syngas production.

Additive manufactured interlocking structures often face challenges in achieving suitable joinability due to thermal deformation. This issue becomes particularly interesting when fabricating structures that require high density but not fully connected layers, such as soft-magnetic materials. This study focuses on systematical investigation of the deformation as a function of finger thickness and building direction in model interlocking structure. In the perpendicular direction to the build plate, the distortions of joint part were significantly reduced due to lower thermal stress. In addition, the effect of laser power and scan speed on interlocking structure are systematically discussed. Additionally, through stress and thermal simulations of additive manufacturing process, it was confirmed that the compensated model can enhance the joinability of interlocking structures. These findings contribute to the development of optimal design for additive manufactured parts of soft magnetic materials such as stators in electric motor components, which needs insulations and density.

We outline and test a new methodology for genuine simulation of stochastic processes with any dependence and any marginal distribution. We reproduce time dependence with a generalized, time symmetric or asymmetric, moving-average scheme. This implements linear filtering of non-Gaussian white noise, with the weights of the filter determined by analytical equations in terms of the autocovariance of the process. We approximate the marginal distribution of the process, irrespective of its type, using a number of its cumulants, which in turn determine the cumulants of white noise in a manner that can readily support the generation of random numbers from that approximation, so that it be applicable for stochastic simulation. The simulation method is genuine as it uses the process of interest directly without any transformation (e.g. normalization). We illustrate the method in a number of synthetic and real-world applications with either persistence or antipersistence, and with non-Gaussian marginal distributions that are bounded, thus making the problem more demanding. These include distributions bounded from both sides, such as uniform, and bounded form below, such as exponential and Pareto, possibly having a discontinuity at the origin (intermittence). All examples studied show the satisfactory performance of the method.

The planning and decision-making for a distributed energy supply concept in complex actor structures like in districts calls for the approach to be highly structured. Here, a strategy with strong use of energetic simulations is developed, the core elements are presented and research gaps are identified. The exemplary implementation is shown using the case study of a new district on the former Oldenburg airbase in northwestern Germany. The process is divided into four consecutive phases, which are carried out with different stakeholder participation and use of different simulation tools. Based on a common objective, a superstructure of the applicable technologies is developed. Detailed planning is then carried out with the help of a multi-objective optimal sizing algorithm and Monte Carlo based risk assessment. The process ends with the operating phase, which is to guarantee a further optimal and dynamic mode of operation. The main objective of this publication is present the core elements of the planning processes and decision-making framework based on the case study and to find and identify research gaps that will have to be addressed in the future.

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.

This study introduces a novel method for optimising the size and control strategy of grid-connected, utility-scale photovoltaic (PV) systems with battery storage aimed at energy arbitrage and frequency containment reserve (FCR) services. By applying genetic algorithms (GA), the optimal configurations of PV generators, inverters/chargers, and batteries are determined, focusing on maximising the net present value (NPV). Both DC- and AC-coupled systems are explored. The performance of each configuration is simulated over a 25-year lifespan, considering varying pricing, solar resources, battery ageing, and PV degradation. Constraints include investment costs, capacity factors, and land use. A case study conducted in Wiesenthal, Germany, is followed by sensitivity analyses, revealing that a 75% reduction in battery costs is needed to make AC-coupled PV-plus-battery systems as profitable as PV-only systems. Further analysis shows that changes in electricity and FCR pricing, as well as limits on FCR charging, can significantly impact NPV. The study confirms that integrating arbitrage and FCR services can optimize system profitability.

Keywords: Amorphous-precipitate, Nitride, Morphological stability, Diffusion, Internal stresses, Modelling, Simulation

Optimal operation of petroleum production is important in a transition from energy systems based on fossil fuel to sustainable systems. One sub-process in petroleum production deals with transport from the (subsea) well-bore to a topside separator. A simple model in [] of Electric Submersible Pump [ESP] lifted production was previously streamlined into a dynamic model suitable for illustration of the dynamics of oil transport, as well for control studies, with some comparison of two popular modeling languages: Modelica, and ModelingToolkit for Julia, []. Here, the discussion on dimensionless equipment models goes into more detail, and the comparison between Modelica and ModelingToolkit is significantly expanded upon with code comparison, numerical performance, and more experiments. Some added possibilities with ModelingToolkit and Julia wrt. sensitivity analysis and control design is included.

The combination of wet-lab experimental data on multi-site combinatorial mutations and machine learning is an innovative method in protein engineering. In this study, we present an improved innovative sequence–activity relationship (innov'SAR) methodology based on novel descriptors and digital signal processing (DSP) to construct a predictive model. In this improved approach, 21 experimental (R)-selective amine transaminases from Aspergillus terreus (AT-ATA) were used as an input to predict higher thermostability than that predicted using the existing data. We successfully improved the determination coefficient (R2) of the model from 0.66 to 0.92. In addition, root mean square deviation (RMSD) and root mean square fluctuation (RMSF) were estimated and conformation analysis based on molecular dynamics simulations was performed to verify the enhanced thermal stability of the screened mutants. The improved innov'SAR algorithm enhanced the predictive accuracy, suggesting a method for modifying the stability of AT-ATA, which may help in directed evolutionary screening and open up new avenues for protein engineering.

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.

This work focused on proposing a plan for improvement and control of the customer service process in a customer service center, based on a waiting line analysis where it describes all the elements that interact in the system and a statistical analysis of processes to define the state in which it operates. Subsequently, the simulation of processes is applied to represent the system studied, and with it, to be able to evaluate different strategies for improvement and increase in productivity. The following strategies were evaluated: correction of the instability of customer service processes, establishment of new specification limits according to the promise of value to be fulfilled to customers, human resource management, administrative technical support. Finally, with the results obtained from the simulation of the system, the improvement and productivity increase plan is planned according to the DMAMC (Define, Measure, Analyze, Improve, Control, or DMAIC) continuous improvement cycle established in six sigma