Silica aerogels and their derivatives have outstanding thermal properties with exceptional values in the thermal insulation industry. However, the brittle nature restricts its large-scale commercialization. Thus, enhancing their mechanical strength without affecting their thermal insulating properties is essential. Therefore, for the first time, highly thermally stable Poly(acrylamide-Co-acrylic acid) partial sodium salt is used as a reinforcing polymer to synthesize hybrid P(AAm-CO-AAc)-silica aerogels via epoxy ring-opening polymerization in the present study. Functional groups in P(AAm-CO-AAc) partial sodium salts, such as CONH2 and COOH, acted as nucleophiles for the epoxy ring-opening reaction with (3-glycidyloxypropyl)trimethoxysilane, which resulted in a seven-fold enhancement in mechanical strength compared to that of a pristine silica aerogel while maintaining the thermal conductivity at less than 30.6 mW/mK and porosity of more than 93.68%. Moreover, the hybrid P(AAm-CO-AAc)-silica aerogel demonstrated improved thermal stability up to 343 ⁰C owing to the synergetic effect between P(AAm-CO-AAc) and the silica aerogel, corresponding to thermal stability and strong covalent bonding among them. These excellent results illustrate that this new synthetic approach for producing hybrid P(AAm-CO-AAc)-silica aerogels is useful for enhancing the mechanical strength of a pristine silica aerogel without impairing its thermal insulating property and shows potential as an industrial heat insulation material.

Zeolite Y with microporous and hierarchical structure containing Ti–Ni and Ti–Co oxides were obtained as active photocatalysts. Different Ti amounts (5, 10% TiO2) were supported, followed by loading of Ni or Co oxides (5 %). The X-ray diffraction evidenced the presence of TiO2 as anatase. N2 adsorption-desorption results showed type IV isotherms, for hierarchical zeolite Y samples, and a combination of type IV and I isotherms, for zeolite Y samples. UV–Vis diffuse reflectance spectra showed shift of absorption band to visible with increasing of Ti loading and especially after Co and Ni addition. A significant effect of the support was evidenced for Ti and interaction with Co/Ni species. The zeolite Y support stabilizes Ti in the 4+ oxidation state while hierarchical zeolite Y support favored the formation of Ti 3+ species and oxidation of Co and especially of Ni to 3+. Photocatalytic activity, under UV and visible light, was evaluated in degradation of amoxicillin, used as a model test. The photocatalytic mechanism was investigated using ethanol, p-benzoquinone and KI as ·OH, ·O2- radicals and hole (h+) scavengers. The best results were obtained for the immobilized Ni-Ti species on hierarchical zeolite Y support.

PHLNs (polymeric lipid hybrid nanoparticles) are core–shell nanoparticle structures made up of polymer cores and lipid shells that have properties similar to both polymeric nanoparticles and liposomes. Methotrexate (MTX) loaded PLHNPs containing tween 80, phosphatidylcholine, poly D, L-lactic-co-glycolic acid (PLGA) & glyceryl tripalmitate prepared using solvent injection & homogenization method for glioblastoma treatment option. The MTX loaded PLHNPs optimized by Box–Behnken design to minimize particle size, higher entrapment efficacy, and maximize MTX concentration in the brain at 4h. The particle size, entrapment efficacy, concentration of drug in brain at 4h, zeta potential and AUC(Brain)/AUC(Plasma) ratio were in the range of 173.51-233.37nm, 70.56-86.34%, 6.38-12.38 μg/mL, 25.78-36.31mV & 1.02-5.32. in-vitro drug release studies, cellular internalization of optimized formulation against U-87 MG shows good anticancer effects.

In China, the production of crop straw has been estimated to be approximately 800 Million tons yearly of which about 40% was burned. Corn stover is one of the main agricultural wastes in China. It has shown that lignin in corn stover could be effectively removed byMyrothecium verrucaria. The effects of the pretreatment of corn strover by Myrothecium verrucaria on compost were studied. The results showed that corn stover pretreatment by Myrothecium verrucaria, the Cellulose, Hemicellulose, and lignin were degraded and the results were 33.43%, 11.53% and 18.70% respectively. Scanning electron microscope (SEM) analysis showed that the surface structure of corn stover was changed. Fourier transform infrared spectroscopy (FTIR) analysis showed that the degradation products of lignin were increased. The exposed area of cellulose and hemicellulose was increased. Compared with the control group, the pH value was stable and the temperature was higher. The content of nitrogen in the material decreased, while the contents of total phosphorus and total potassium increased.The C/N ratio of materials decreased after composting.The results showed that the pretreatment of Myrothecium verrucaria improve the degradation of lignocelluloses, a great contribution was made to reduce the causes loss of plant nutrient and to fight against environmental pollution.

We put forward a co-axial pump(optical)-probe(X-rays) experimental concept and show performance of the optical component. A Bessel beam generator with a central 100 micrometers-diameter hole (on the optical axis) was fabricated using femtosecond (fs) laser structuring inside a silica plate. This flat-axicon optical element produces a needle-like axial intensity distribution which can be used for the optical pump pulse. The fs-X-ray free electron laser (X-FEL) beam of sub-1 micrometer diameter can be introduced through the central hole along the optical axis onto a target as a probe. Different realisations of optical pump are discussed. Such optical elements facilitate alignment of ultra-short fs-pulses in space and time and can be used in light-matter interaction experiments at extreme energy densities on the surface and in the volume of targets. Full advantage of ultra-short 10 fs X-FEL probe pulses with fs-pump(optical) opens an unexplored temporal dimension of phase transitions and the fastest laser-induced rates of material heating and quenching. A wider field of applications of fs-laser-enabled structuring of materials and design of specific optical elements for astrophotonics is presented.

Electrical properties of the thin films of poly(arylene ether ketone) copolymers (co-PAEKs) with the fraction of phthalide-containing units of 3, 5 and 50 mol% in the main chain were investigated by using radiation induced conductivity (RIC) measurements. Transient current signals and current-voltage (I-V) characteristics were obtained under exposing 20÷25 thick films of the co-PAEKs to monoenergetic electron pulses of the energy ranged from 3 to 50 keV in the electric field ranged from 5 to 40 V/μm. The Rose-Fowler-Vaisberg semi-empirical model based on a multiple trapping formalism was used for an analysis of the RIC data and the parameters of the highly dispersive charge carrier transport were evaluated. The analysis revealed that charge carriers moved in isolation from each other and the applied electric fields were below the threshold field triggering the switching effect (a reversible high-to-low resistivity transition) in the co-PAEK films. It was also found that the co-PAEK films due to the super-linear I-V characteristics are highly resistant to electrostatic discharges arising from the effects of ionizing radiation. This property is important for the development of protective coatings for electronic devices.

In this work, we focus on investigating electrothermal flow in a rotating electric field (ROT-ETF), with primary attention paid to the horizontal traveling-wave electrothermal (TWET) vortex induced at the center of the electric field. The frequency-dependent flow profiles in the microdevice are analyzed using different heat transfer models. Accordingly, we address in particular the importance of electrode cooling in ROT-ETF as metal electrodes of high thermal conductivity while substrate material of low heat dissipation capability are employed to develop such microfluidic chips. Under this circumstance, cooling of electrode array due to external natural convection on millimeter-scale electrode pads for external wire connection occurs and makes the internal temperature maxima shift from the electrode plane to a bit of distance right above the cross-shaped interelectrode gaps, giving rise to reversal of flow rotation from a typical repulsion-type to attraction-type induction vortex, which is in good accordance with our experimental observations of co-field TWET streaming at frequencies on the order of reciprocal charge relaxation time of the bulk fluid. These results point out a way to make a correct interpretation of out-of-phase electrothermal streaming behavior, which holds great potential for handing high-conductivity analytes in modern microfluidic systems.

The concept of a Social License to Operate (SLO) has become increasingly important in the sustainability literature in recent years. Having its origins in the business discourse of the mining industry with respect to limiting opposition to mining projects, the notion of a social contract above and beyond legal requirements has since become applied across a number of different industries. Despite the concepts adoption confusion exists over the practices and outcomes of SLO, and particularly the nature of engagement. Given this situation it is surprising that not more attention to the role of marketing, and social marketing in particular, in operationalizing the concept. The paper discusses the potential of social marketing to contribute to SLO. Economic, political and social relations are complex in SLO and exchange is intricate in such relational environments. A community-based social marketing orientation is proposed as a means to improve exchange relations and enhance engagement. Seven models of SLO related social marketing models are discussed with community-based social marketing and adaptive co-marketing models being regarded as the most positive for the achievement of an SLO. Potential barriers to adoption of these approaches are noted.

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

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

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

Addressing the significant challenge in high-speed cotton dibbling operations in Xinjiang—specifically, the duck bill’s ("Duck bill" is a type of duck-billed bunch planting mechanism or component). shortened opening duration leading to seed throwing and floating—a new crawler-type delayed hole-forming mechanism has been designed. This mechanism extends the duck bill horizontally, thereby prolonging its opening time, enabling cotton sowing speeds of up to 6 km/h. Following agronomic principles for cotton planting, the overall layout of the crawler-type hole-forming mechanism, the structural parameters of the key components and the trajectory of the hole-forming are determined. We use the Discrete Element Method (DEM) and multi-body dynamics coupling method to simulate and analyze the motion process of the device. The fixed the tilt angle of the duck bill α(A), the depth of the duck bill hole-forming into the soil h(B), and the angle of rotation of the moving duck bill β(C) were taken as the experimental factors, with the longitudinal length of cotton seed hole (Y1) and the hole-forming depth of cotton seed hole (Y2) as the response values. The parameter range of each factor and the preliminary influence on the response value were determined through pre-experiments and single-factor simulation test. Based on RecurDyn-EDEM coupling, a quadratic regression orthogonal rotation combination simulation test was carried out. The results show that the order of the primary and secondary factors affecting the Y1 of the time-lapse hole-forming device was: A > C > B. The order of primary and secondary factors affecting the Y2 of the delayed hole forming device was: B > C > A. When the A was 2.4 °, the B was 42.4 mm, and the C was 30.5 °, the performance of the hole-forming was the best, and the Y1 was 26.4 mm, and the Y2 was 25.0 mm. The bench verification test results show that under the optimized combination of operating parameters, the average Y1 was 29.1 mm, and the average Y2 was 23.2 mm. Compared with the results of the previous coupled simulation model, the average relative errors of the two are 7.23 % and 4.36 %, respectively, indicating the accuracy and effectiveness of the established DEM simulation model and virtual test analysis. The hole-forming area and the opening time of the duck bill after the stable operation of the machine were recorded and measured. The calculated hole dislocation rate Hc was 4.33 %, which did not exceed the national standard requirement of 6 %. The qualified rate of hole distance Hx was 94.33 %, which was much higher than the national standard requirement of 80 %. The average opening time of the duck bill at a speed of 6 km/h is 0.45 s, which is much longer than the time required for cotton seeds to fall from the duck bill 0.11 s. It meets the requirements of high-speed cotton planting in China and facilitating advancements in future high-speed planter technology.

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

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

The research work explores the impact of temperature on Silicon photovoltaic (PV) panels considering Nigeria as case study. It is found that high solar radiation in Nigeria increases surface temperature of PV panel above 25oC of optimal operating temperature of PV panels. Redundant energy gain from incident solar energy is dissipated at the rear of PV panels as heat, which reduces the efficiency of PV panel. Cooling mechanism is needed to cool the PV panels to increase the efficiency. In this study we demonstrated a unique design of a bifunctional photovoltaic-thermal (PVT) system by employing heat exchanger at the rear of PV panel and water is used as a working fluid that is circulated through the heat exchanger to remove the excess heat. It is observed from the simulation results that Maiduguri peak annual electrical power output gives 1907kWh/kWp which is the highest, because of high solar radiation average of 727W/m2 in a year. And for Makurdi the peak annual electrical power output of 1542kWh/kWp while for Port Harcourt the peak power output of 1355kWh/kWp respectively. Interestingly, Polycrystalline Si-PV surface temperature decrease from 49.25oC to 38.38oC. Electrical power increased from 1526.83W to 1566.82W in a day and efficiency increase from 13.99% to 15.01%.

Dysregulation of the Cyclin-dependent kinase 8 (CDK8) activity has been associated to many diseases including the colorectal and breast cancer. As usual in the CDK family, the activity of CDK8 is controlled by a regulatory protein called cyclin C (CycC). But while human CDK family members are generally activated in two steps that is, the binding of the cyclin to CDK and the phosphorylation of a residue in the CDK activation loop, CDK8 does not require the phosphorylation step to be active. Another peculiarity of CDK8 is its ability to be associated to CycC while adopted an inactive form. These specificities raise the question of the role of CycC in the complex CDK8-CycC, which appears to be more complex than for the other members of CDK family. Through MD simulations and binding free energy calculations, we investigated the effect of CycC on the structure and dynamics of CDK8 on the one hand, and the structural molecular basis of the protein-protein interaction between the two partners on the other hand. We found that CycC has a stabilizing effect on CDK8 and identified specific interaction hotspots within its interaction surface compared to other human CDK/Cyc pairs. Targeting these specific interaction hotspots could be a promising approach in terms of specificity, to effectively disrupt the interaction between CDK8. The simulation of the conformational transition from the inactive to the active form of CDK8 suggests that the residue Glu99 of the CycC may assume the role of the missing phosphorylation step in the activation mechanism of CDK8. In a more general view, these results point the importance of keeping the CycC in computational studies when studying the human CDK8 protein in both the active and the inactive form.

Electrical contacts are important circuit components with diverse industrial applications, and their failure can lead to multiple unwanted effects. Hence, the behavior of electrical contacts is a widely studied topic in scientific literature based on various approaches, tools, and techniques. The present study proposes a numerical modeling and simulation approach based on the Holm contact theory to study the dependence between the electric potential and the temperature within an electrical contact. Structured in 5 sections, the research was conducted using COMSOL Multiphysics software and its solid-state mechanics, electric current, and heat transfer modules in order to highlight contact behavior from mechanical, electrical and thermal points of view: the von Mises stress, contact force, the electric field amplitude, the variation of the electrical potential along the current path, the temperature gradient, and dependence of temperature along the contact elements edges were obtained by simulation and graphically represented. The results are in line with the expectations and with past research that was studied in the literature review.

: This study presents energy and exergy analyses conducted on a Gifford-McMahon cycle refriger-ator. Through detailed numerical simulations, the performance of the refrigerator is thoroughly assessed, with a particular focus on energy and exergy losses. The obtained results are compared with Sankey and Grassman diagrams, providing visual representations of energy and exergy flows within the system. The localization of exergy losses is carefully analysed to identify key areas for optimization aimed at enhancing efficiency and power output. By pinpointing sources of ex-ergy destruction, targeted improvements can be implemented to maximize the overall perfor-mance of the refrigerator. Overall, this research contributes to a deeper understanding of the thermodynamic behaviour of Gifford-McMahon cycle refrigerators and provides valuable insights for optimizing their performance in practical applications.

The research on the excavation mechanical properties of underpass tunnels has already had certain results, but fewer of them consider the effects of dynamic and static loads on the excavation mechanical properties of underground tunnels at the same time, especially the lack of research cases of double-line highway tunnels with angled underpasses of existing railway tunnels. In this paper, based on the tunnel project of the new double-line Shiqian Highway Tunnel passing under the Hurong Railway at an oblique angle, the mechanical parameters of the rock body in the cross-tunneling area under the influence of static and dynamic load coupling are obtained by using the disturbance quantification coefficients and the Hoek-Brown criterion based on the method of over-advanced geological prediction and the investigation of the surrounding rock on the palisade face, and the engineering-scale finite element model is constructed and the mechanical characteristics of the excavation in the tunnel of the double-lane highway tunnel passing under the existing railroad under the influence of the static and dynamic loads are analyzed. The results show that: the new tunnel rock movement law for the top of the arch sinking, bottom plate bulging, side wall to move outward, the height and width of the arch and bottom plate arch with the tunnel excavation and increase, the side wall rock displacement effect is smaller; left and right lines of the tunnel disturbed area of the rule of change is similar; the existing tunnel bottom plate displacement is more than the top plate and the left and right side walls by the excavation of the time step influence is larger. Typical profile displacement is mainly determined by the distance from the excavation surface; the new tunnel in the four types of calculation conditions of the rock disturbance angle is the same; the existing tunnel roof and side wall Von Mises stress extreme occurs in the tunnel structure, the bottom plate there are pressure relief and pressure-bearing areas; based on the displacement control criteria, the recommended upper and lower step blasting method.

The early detection of small cracks in large structures is a crucial requirement for the implementation of structural health monitoring (SHM) system with a low transducer density. This work presents the results of the analysis of scattering of a submillimeter notch type defect with semielliptical shape with a groove at constant width 100µm in a 4.1mm thick aluminum plate. The defect is investigated with an ultrasonic guided wave (UGW) A0 mode at 550 kHz to cover long range in a thick plate. The mode selection is obtained by interdigital transducers designed to operate with 5mm central wavelength. The novel contribution is the assessment of the scattering amplitudes at different orientations of the defect when the distance is large as 35 cm in pulse-echo mode or 70 cm in pitch-catch mode. The system model is based on Finite Element Model (FEM) simulations and the results are in good agreement with experimental tests. The detection of the defect is obtained by comparing the scattered signals from the defect with base line signals of the pristine laminate. The analysis of scattering features and the efficient excitation with a probing UGW show the potential implementation in real structural health monitoring (SHM) systems.

Generalized distributions have been studied a lot recently because of their flexibility and relia-bility in modeling lifetime data. The two-parameter exponentially-modified logistic distribution is a new flexible modified distribution that was introduced recently. It is regarded as a strong competitor for widely used classical symmetrical and non-symmetrical distributions such as normal, logistic, lognormal, and log-logistic. In this study, the unknown parameters of the dis-tribution are estimated using the maximum likelihood method. The Grey Wolf Optimization al-gorithm, which is a new meta-heuristic algorithm, is applied in order to solve the nonlinear like-lihood equations of the study model. The performance of the Grey Wolf Optimization method is compared to that of the other meta-heuristic algorithms used in this study, which include the Whale Optimization Algorithm, the Sine Cosine Algorithm, and the Particle Swarm Optimiza-tion Algorithm. The efficiencies of maximum likelihood estimates for all algorithms are com-pared via an extensive Monte-Carlo simulation study. The likelihood estimates for the location α and scale β parameters of the exponentially-modified logistic distribution developed with the Grey Wolf Optimization algorithm are the most efficient among others, according to simulation findings. Four real datasets are analyzed to show the flexibility of this distribution.

In response to growing industrial demands, necessitated by larger ships and increased cargo volumes, many port authorities worldwide are undertaking a significant expansion of their infrastructure to increase their capacity. Significant expansion raises challenges such as potential congestion and environmental concerns, especially for port located in urban area as the case study explored in this paper. To address these issues, the study employs a combination of scenario analysis developed in collaboration with the port authority and logistic system simulation. This approach assesses the capacity of existing access gates to handle the increased trucking traffic and optimizes the unloading process of construction trucks at a new terminal. Key findings suggest that while the current gate capacities are adequate, optimizing unloading times at the new terminal is critical to prevent road congestion in urban area before the gate and reduce negative impacts such as sound and atmospheric pollution. The study advocates for an appointment system during peak hours to manage traffic flow effectively and underscores the importance of collaboration between the city and port authorities in managing truck traffic to mitigate congestion on the city side. Nonetheless, the study recognizes certain constraints, including the incomplete evaluation of the influence of intermodal transport on truck traffic. Furthermore, the study emphasizes the need for future research to consider the correlation between vehicle numbers and service levels, aiming to effectively adjust the time in the system.

In several emergency situations, during natural or human-caused disasters, frontline responders need to be able to communicate and collaborate to properly carry out the relief mission. Some countries are building their national Public Safety Mobile Broadband based on cellular LTE technology to provide fast, safe, and secure emergency services. Otherwise, in several emergency situations, the cellular antennas can be overloaded or partially damaged in manner to affect the group communication services. Since few last years, direct device-to-device (D2D) communications have been proposed by 3GPP as an underlay to Long Term Evolution (LTE) networks based on proximity, reuse, and hop gains. This paper focuses on the loosely coupled model based on D2D direct communication for Public Safety context. Many scenarios related to user membership and network management are detailed. Both “less cost” and “optimized tree” approaches are proposed, implemented, and their performance evaluated in terms of network updates number and resulting average Channel Quality Indicator (CQI). Other optimization approaches with different CQI threshold and optimization interval values have been implemented, simulated and their performance are compared with the “optimized tree”.

Eruca sativa is a commonly used edible plant in Italian cuisine. E. sativa 70% ethanol extract (ES) was fractionated with five organic solvents. Ethyl acetate fraction(EEA) had the highest antioxidant activity, which was correlated with the total polyphenol and flavonoid content. ES and EEA acted as PPAR-α ligands by PPAR-α competitive binding assay. EEA significantly increased cornified envelope formation as a keratinocyte terminal differentiation marker in HaCaT cells. Further, it significantly reduced nitric oxide and pro-inflammatory cytokines in lipopolysaccharide-stimulated RAW 264.7 cells. The main flavonol forms detected in high amounts from EEA are mono-, and di-glycoside of each aglycone. Flavonol mono-glycosides were shown to be a potent PPAR-α ligand using molecular docking simulation and showed the inhibition of nitric oxide. These results suggest that E. sativa is suitable for use in improving skin barrier function and inflammation in skin disorders, such as atopic dermatitis.

(1) Background: OCT imaging has been used to assess enamel demineralization in dental research but is not yet developed enough to qualify as a diagnostic technique in clinics. The current capabilities of most commercial acquisition software allow for visual and qualitative assessment. There is a need for a fast and verified batch-processing algorithm for segmenting and analyzing the de-mineralized enamel. This study suggests a GUI MATLAB algorithm for processing and quantitative analysis of the demineralized enamel. (2) Methods: A group of artificially demineralized human enamels was in vitro scanned under the OCT, and ROI frames were extracted. By using a selected intensity threshold colormap, inter- (Ie) and intra- (Ia) prismatic demineralization can be segmented. A set of quantitative measurements for average demineralized depth, average line profile, and integrated reflectivity can be obtained for an accurate assessment. Real and simulated OCT frames were used for algorithm verification. (3) Results: A strong correlation between automated and known Excel measurements for the average demineralization depth was found (R² > 0.97). (4) Conclusions: OCT image segmentation and quantification of the enamel demoralization zones are possible. The algorithm can assess the future development of a real-time assessment of dental diagnostics using an oral probe OCT.

Agricultural drainage canals that connect upstream fish spawning areas to downstream rivers and lakes serve as crucial habitats for migrating fish. However, disconnections, such as drops and chutes, have been constructed in these canals due to agricultural modernization and flood control measures, hindering the movement of fish with limited swimming abilities. Portable fishways offer a promising solution to reconnect water bodies in agricultural canals, as they can be easily removed during high water discharges to avoid impeding the canals' drainage function. In addition to experimental assessments of fishway functionality, employing a hydrodynamic model to explore effective placement strategies for portable fishways is essential to maximize their effectiveness. This study presents a method to determine the best horizontal location of a portable fishway in an agricultural drainage canal using two-dimensional hydrodynamic simulations within the specified cases. The applicability of this method is demonstrated by addressing the positioning challenge of a portable fishway on a chute in an agricultural drainage canal in Japan. Results indicate that the proposed method allows for the selection of a suitable location, considering preferable hydraulic conditions both within the portable fishway and around its entrance.

Cycle times at workstations in offsite construction factories fluctuate widely due to various influencing factors. Consequently, relying on average rates, such as length per unit of time, for estimating cycle times proves to be inaccurate, often leading to significant deviations between production schedules and actual operations. To address this issue, this study proposes an estimation system that leverages machine-learning-based prediction, statistical methods, 3D simulation, and computer vision to predict cycle times at the workstation level. Testing of the system on a semi-automated wood-wall framing workstation in a panelized construction factory shows that it reduces the mean absolute error and sum of errors by approximately 36% and 68%, respectively, compared to the fixed rate method. The results also highlight the efficacy of using computer vision data for training machine-learning models for cycle time estimation, the importance of identifying and understanding the factors influencing cycle times, and the impact of random delays on the accuracy of cycle time estimation systems.

In recent years, the genesis of natural gas and the definition of major gas source rocks in the Baiyun Sag of the Pearl River Mouth Basin have attracted extensive attention from scholars. There is still considerable controversy over the genesis and the main gas source rocks of natural gas. In this study, the chemical kinetics method of natural gas generation and carbon isotope fractionation was used to study the generation history and isotope evolution history of Paleogene natural gas in the Y5 well area located on the north slope of Baiyun Sag. And other geochemical discriminant methods were applied simultaneously to determine the type and source rocks of natural gas. The results show that the natural gas in the Y5 well area on the northern slope of Baiyun Sag is mainly kerogen degradation gas, mixed with a small amount of oil cracking gas. The mixture of kerogen degradation gas and a small amount of crude oil cracking gas caused the inversion of the carbon isotope sequence of ethane and propane. The natural gas in the Y5 well area mainly comes from delta–shallow lacustrine facies source rock. The high–quality reservoirs in the shallower strata accumulate natural gas generated in the early stage, and the tight reservoirs in the deeper strata mainly accumulate natural gas generated in the late stage.

One of the rapidly developing research areas in the power system is the integration of distributed generation (DG) with the distribution system. The size and location of DG sources had a considerable impact on power system networks. Artificial intelligence (AI) techniques can be used to address multidimensional problems relating to DG size and location in distribution systems. Heuristic optimization offers a reliable and effective method for solving complicated real-world problems. This work focuses on a hybrid approach that combines the two heuristic optimization methods i.e., Particle Swarm Optimization (PSO) and Genetic Algorithm (GA) for the optimal siting and sizing of DG in distribution systems. This hybrid approach combines ideas from GA and PSO and generates individuals in a new generation using both PSO mechanisms and the procedures found in GA. An extensive performance analysis of the IEEE 14 busbar standard test system is conducted to demonstrate the viability of the suggested methodologies. In the designated locations, DG is placed, and the outcomes have been verified. The results indicated that the right placement of DG injection enhances the voltage profile and lowers the distributed system’s power losses. These techniques offer unique methods for determining the location of the DG unit, demonstrating the potential of such a computational techniques to reduce computing time and complexity while simultaneously reducing human errors associated with hit-and-trail methods.

Polo-like kinase 1 (PLK1) plays a pivotal role in cell division regulation and emerges as a promising therapeutic target for cancer treatment. Consequently, the development of small-molecule inhibitors targeting PLK1 has become a focal point in contemporary research. The adenosine triphosphate (ATP)-binding site and the polo-box domain in PLK1 present crucial interaction sites for these inhibitors, aiming to disrupt the protein's function. However, designing potent and selective small-molecule inhibitors can be challenging, requiring a deep understanding of protein-ligand interaction mechanisms at these binding sites. In this context, our study leverages the fragment molecular orbital (FMO) method to explore these site-specific interactions in-depth. Through the FMO approach, we used the FMO method to elucidate the molecular mechanisms of small-molecule drug binding to these sites to design PLK1 inhibitors that are both potent and selective. Our investigation further entailed a comparative analysis of various PLK1 inhibitors, each characterized by distinct structural attributes. This comparison enhanced our understanding of the structure-activity relationships of these inhibitors, underscoring the efficacy of the FMO method in identifying critical binding features and predicting binding modes for small-molecule ligands. Furthermore, Our research spotlighted "hot spot" residues instrumental for selective and robust PLK1 binding. Our findings offer profound insights, priming the rational design of innovative potential PLK1 inhibitors with significant implications for developing anticancer therapeutics.

The production of anatase titanium dioxide particles plays a crucial role in the sulfate process used for manufacturing white pigment. A key factor in improving the quality of white pigments is enhancing the thermal mixing process within the precipitation tank. This improvement ensures the uniform dispersion of seed particles instead of their agglomeration, leading to the formation of particles with uniform sizes. The objective of this study was to enhance three-phase CFD simulations involving the mixing process of H₂SO₄ solution, steam as a gas phase, and solid seed particles. By analyzing the trajectories of the seed particles using CFD, the optimal injection position for the seed particles within the mixing process was determined. Subsequently, lab scale test and real field test were conducted based on the insights gained from the CFD simulations. The particle size distribution of two different types of seed inlets was analyzed and compared using Transmission Electron Microscopy (TEM). The findings of this study demonstrate that the developed multi-phase CFD simulation can be effectively utilized to enhance the precipitation process for the production of anatase titanium dioxide particles.

Variations in threshold voltage (VTH) and charge distributions in noncircular cells of three-dimensional (3D) NAND flash memory are investigated. The electric field difference in the circular and spike regions causes nonuniform trapped electron density in the charge trap layer (CTL) and influences the VTH variation. Such less-trapped electron (LT) regions in CTL between the circular and spike regions exhibit a lower electric field during the program, resulting in a higher current flow through that region. For the two-spike cells, the charge distribution and VTH variation are analyzed at different heights (HSpike) and angles between spikes. These irregular cells decrease VTH as the HSpike increases.

The entry and exit method is a simple and practical method to determine the critical slip surface of slope. However, it has the drawback of sacrificing computational efficiency to improve search accuracy. To solve this problem, this paper proposes an improved entry and exit method to search for the critical slip surface. Based on the random fields generated by using Karhunen–Loève expansion method, the simplified Bishop’s method combined with the improved entry and exit method is used to determine the critical slip surface and its corresponding minimum factor of safety. Then, the failure probability is calculated by conducting Monte Carlo simulation. Two examples are reanalyzed to verify the accuracy and efficiency of the proposed method. Meaningful comparisons are made to demonstrate the calculating accuracy and calculating efficiency of the improved entry and exit method in searching for the minimum safety factor of slope, based on which the effect of the reduced searching range on slope reliability was explored. The results indicate that the proposed method provides a practical tool for evaluating the reliability of slopes in spatially variable soils. It can greatly improve the computational efficiency in relatively high-computational accuracy of slope reliability analysis.

In this paper, possibilities for the bandwidth and wavelength utilization in future next-generation passive optical networks are presented and reasons for realizing and utilizing of extended dynamic wavelength and bandwidth algorithms for NG-PON2 networks are analyzed. Next, principles of the effective dynamic bandwidth allocation are introduced in details, focused on the importance of the decision criterion optimization. For achieving better bandwidth utilization of dedicated wavelengths, this paper is focused on the novel effective dynamic bandwidth allocation algorithm with adaptive allocation of wavelengths to ONU units and on the optimization of the decision criterion. For analyzing the novel extended DWBA algorithm utilizing for various wavelength allocation cases possible in NG-PON2 networks, a simulation program with the enhancement of the EDBA algorithm is realized. Finally, an optimization of the decision criterion defining a minimum bandwidth utilization of the actual wavelength is executed for NG-PON2 networks based on the hybrid TWDM technique.

Drafting formations have been long recognized as highly effective for reducing drag and enhancing athletic performance, particularly in race walking events. The precise spacing and positioning of the race walkers are critical to optimizing the effectiveness of drafting. In this study, the drag reduction of 15 drafting formations is investigated using wind-tunnel experiments and CFD numerical simulations. The results show excellent consistency in drag reduction rate between the two methods, with differences being within 10%. This can be attributed to spacing replacing body shape differences as the primary factor influencing drag reduction. Optimal double, triple, and quadruple drafting formations produce the same results in both wind-tunnel experiments and CFD simulation, resulting in drag reductions of 67%, 66%, and 81% (wind-tunnel) and 65%, 72%, and 85% (CFD). The sources of drag differences in the two methods are discussed from various aspects. The flow field obtained through CFD analysis is used to examine the mechanism of drag reduction, revealing that drafting formations have a significant shielding effect on incoming air, which reduces the number and speed of airflow impacting the core race walker. This shielding effect is identified as the primary cause of drag reduction. Using an empirical model for mechanical power output, optimal double, triple, and quadruple drafting formations enhance sport economy (4.4-5.7%), speed (3.61-4.67%), and performance (173.8-223.3s) compared to race walking alone. The findings can serve as a reference for race walkers' positioning strategy and provide insights for considering drafting formations in various running events.

Being one of the most critical phases of a flight, landing deserves specific attention, especially when the aircraft is subject to external disturbances such as wind. A notable concern associated with touchdown events, especially when crosswind is present is tire wear. This work is aimed first at developing a nonlinear flight simulator able to handle the entire landing maneuver in non-null wind conditions, considering the airborne phase, ground run, and the transition between them. Then, the simulator is included in an optimal process to define the landing technique associated with the minimum tire wear. The methodology is tested in a simulation environment with a realistic model of a reference aircraft, showing that a significant reduction of tire wear can be obtained by optimizing the sideslip angle at touchdown and the lateral-directional controls after the airplane touches the runway with both legs of the main landing gear.

To obtain a given structure in 3D building-up modes, it is necessary to use optimal surfacing modes that determine the amount of heat input in local areas. For this purpose, aluminum bronze was surfacing onto a deformed base and the structure and its characteristics in the surfacing and heat-affected zones were studied by the EBSD method. The heterogeneity of the formation of the structure in each selected zone is established, which indicates the heterogeneity of heat input in local areas of the material in one mode of surfacing. For typical cases of crystallization, a molecular dynamics simulation of crystallization processes with different heat input to the base with characteristics specified based on experimental data was carried out. It has been established that the amount of heat input determines the degree of melting and the inherited defectiveness of growing crystals. The formation of misorientation boundaries and crystallization centers of new grains is determined by the conditions of joint growth of grains with given crystallographic parameters of the computational model. Numerical calculations agree with the experimentally observed results.

Accurate analysis of continuous-wave electron spin resonance (cw ESR) spectra of biological or organic free-radicals and paramagnetic metal complexes is key to understand their structure-function relationships and electrochemical properties. Current method of analysis based on simulations often fail to extract the spectral information accurately. In addition, such analyses are highly sensitive to spectral resolution and artifacts, users’ defined input parameters and spectral complexity. We introduce a simulation-independent spectral analysis approach that enables broader application of ESR. We use a wavelet packet transform-based method for extracting g values and hyperfine (A) constants directly from cw ESR spectra. We show that our method overcomes the challenges associated with simulation-based methods for analyzing poorly / partially resolved and unresolved spectra, which is a common in most cases. The accuracy and consistency of the method are demonstrated on a series of experimental spectra of organic radicals and copper-nitrogen complexes. We showed that for a two-component system, the method identifies their individual spectral features even at a relative concentration of 5% for the minor component.

Phthalate esters (PAEs) are a ubiquitous kind of environmental endocrine-disrupting chemicals, causing environmental and health issues. EstJ6 is an effective phthalate-degrading hydrolase, and its mutant with a combination of three non-conservative distal mutations has an improved activity against PAEs with unknown molecular mechanisms. Herein, we attempt to fill the significant gap between distal mutations and the activity of this enzyme using computational approaches. We find mutations result in a redistribution of enzyme’s preexisting conformational states and dynamics changes of key functional regions, especially the lid over the active site. The outward motion of the lid upon mutations should make it easier for substrates or products to enter or exit. Additionally, the stronger substrate binding affinity and conformational rearrangements of catalytic reaction-associated residues in mutant, accompanied by the strengthened communication within the protein, might contribute to the elevated catalytic efficiency. Finally, an attempt has been done to improve the thermostability of EstJ6 upon introducing a distal disulfide bond between residues A23 and A29, and the simulation results are as expected. Together, our work explored the allosteric effects caused by distal mutations, which could provide insights into the rational design of esterases for industrial applications in the future.

By employing a variation of the polyamidation method using in situ silylated diamines and acid chlorides, it has been possible to obtain a rod-type polyamide: poly(p-phenylene terephthalamide) (PPTA, a polymer used in the high value-added material Kevlar), with a molecular weight much higher than that obtained with the classical, and industrial, polyamidation method. The optimization of the method has consisted in using, together with the silylating agent, a mixture of pyridine and a high pKa tertiary amine. The research has been complemented by a combination of nuclear magnetic resonance and molecular simulation studies, which have determined that the improvements in molecular weight derive mainly from the formation of silylamide groups in the growing polymer.

Digital Elevation Model (DEM) is a representation of elevation data that represent terrain with or without overlaying objects of the Earth. It is the ideal and most widely used method for determining topography. DEMs are generated from various techniques such as traditional Surveying, Photogrammetry, InSAR, LiDAR, Clinometry and radargrammetry. It has been observed that mostly LiDAR-generated DEMs provide the best accuracy. The unavailability of LiDAR data in most of the region restricts global researchers from high-resolution and accurate DEMs. The recent launch of ICESat-2 with a 13m beam footprint and 0.7m pulse interval, promises elevations at high orbital precision. Its accuracy is of the order of few centimeters in complex topography, because of this ICESat-2 proves to be a good source to generate high-accuracy DEMs. ICESat-2 provides discrete photon data with elevations of points on the Earth’s surface. Traditional interpolation techniques tend to over-smooth the estimated space and still are unable to justify the complicated continuity in the topographical data. Machine learning algorithms are widely being used to extract patterns and spatial extent in geographic data. To estimate a DEM from ICESat-2 LiDAR point data, machine learning regression algorithms are implemented in this study. The present study has been performed for a plain region of Ghaziabad, Uttar Pradesh, India. Studies have shown that Cartosat-1 DEM V3 R1 product provides an accuracy of the order of 2m in predominantly plain regions, hence taken for this region. Current work focuses on comparing various regression-based machine-learning techniques to interpolate DEM from ICESat-2 data The RMSE of the interpolated DEM resulted from the Gradient Boosting Regressor, Random Forest Regressor, Decision Tree Regressor, and Multi-Layer Perceptron Regressor was 7.13m, 7.01m, 7.15m, and 3.76m, respectively when evaluated against the TANDEM-X DEM of the same region. The MLP Regressor is found to perform the best among the four algorithms tested.

The stick-free flight stability is an old-fashioned and non-progressive issue; nevertheless, it is still existent, and of significant importance to the design of aircraft whose control system is reversible. The problem’s existence necessitates a deep assessment of stick-free flight stability throughout the aircraft design. Up to now, this problem has been addressed using either analytical approaches, which are only related to the static stability evaluation, or performing flight tests. In this study, the problem is handled in its entirety, from static and dynamic flight stability assessment to design criteria with a comprehensive perspective. Moreover, it is also exhibited that contrary to what has been generally proposed in the literature, limiting the problem of stick-free flight stability through static stability assessment is far from the main challenge. As a brief scope, the derivation of the control surface dynamics, a stick-free trim algorithm, and assessment rationale of the stick-free static and dynamic flight stability using a simulation approach are proposed. As a consequence, the aim is to set a broad understanding for designers related to this phenomenon and add adjunct design criteria in the design optimization process by approaching it in terms of modeling, simulation, and flight test perspective.

Recently, there has been increasing attention toward inhaled nanoparticles (NPs) to develop in-halation therapies for diseases associated with the pulmonary system and investigate the toxic ef-fects of hazardous environmental particles on human lung health. Taking advantage of microfluidic technology for cell culture applications, lung-on-a-chip devices with great potential in replicating the lung air-blood barrier (ABB) have opened new research insights in preclinical pathology and therapeutic studies associated with aerosol NPs. Surprisingly, the air interface in such devices, which makes them tremendously unique among the other common liquid-based cellular mi-crosystems and enables exposure of cultivated cells to the drug/toxic aerosols, has been largely disregarded. Accordingly, there exists a significant research gap in the comprehensive under-standing of the NPs’ dynamics in the lung-on-a-chip devices, which is momentous to control the injection of aerosols to the target area and attain a desired physiochemical efficacy. To address this research gap, a numerical parametric study is presented to provide a deep insight into the dynamic behavior of the airborne NPs in a gas-liquid dual-channel lung-on-a-chip device with a porous membrane separating the channels. A finite element multi-physics model is developed to enable a particle tracing investigation simultaneously in both air and medium phases to replicate the in vivo conditions avoiding laborious and costly experimental trials. The results include the impact of fluid flow as well as geometrical properties on the distribution, deposition, and translocation of the NPs with diameters ranging from 10 nm to 900 nm in the lung-on-a-chip. The obtained results strongly suggest the aerosol injection of NPs instead of the aqueous solution for more efficient deposition on the substrate of the air channel and higher translocation to the media channel. The current study proposes to optimize the affecting parameters to control the injection and delivery of aerosol par-ticles into the lung-on-chip device depending on the objectives of biomedical investigations and provides optimized values for some specific cases. Therefore, this study can assist scientists and researchers in complementing their experimental investigation in future preclinical studies on pulmonary pathology associated with inhaled hazardous and toxic environmental particles, as well as therapeutic studies for developing inhalation drug delivery.

This paper focuses on the combination of the method of moments and the wire-grid approximation as an effective computational technique for modeling symmetrical antennas with low computational cost and quite accurate results. The criteria and conditions for the use of wire-grid surface approximation from various sources are presented together with new recommendations for modeling symmetrical antenna structures using the wire-grid approximation. These recommendations are used to calculate the characteristics of biconical and horn antennas at different frequencies. The results obtained using different grid and mesh settings are compared to those obtained analytically. Moreover, the results are compared to those obtained using the finite difference time domain numerical method, as well as the measured ones. All results are shown to be in a good agreement. The used recommendations for building a symmetrical wire-grid of those symmetrical antenna elements provided the most advantageous parameters of the grid and mesh settings and the wire radius, which are able to give a quite accurate results with low computational cost. Additionally, the known equal area rule was modified for a rectangular grid form. The obtained radiation patterns of a conductive plate using both the original rule and the modified one are compared with the electrodynamic analysis results. It is shown that the use of the modified rule is more accurate when using a rectangle grid form.

Finite element (FE) modeling is commonly used as a method to investigate the influence of medical devices, such as implants and screws and their effects on the biomechanical behavior of the spine. Another simulation method is a multi-body simulation (MBS), where the model is composed of several non-deformable bodies. MBS solvers generally require a very short computing time for dynamic tasks compared to an FE analysis. Considering this computational advantage, in this study, we examine whether parameters whose values are not known a priory can be determined with sufficient accuracy using MBS model. Therefore, we propose a Many-at-a-time sensitivity analysis method that allows approximating these a priory unknown parameters without requiring long simulation times. This method enables a high degree of MBS model optimization to be achieved in an iterative process. The sensitivity analysis method is applied to a simplified screw-vertebra model, consisting of an anterior anchor implant screw and vertebral body of C4. An experiment described in the literature is used as a basis for developing and assessing the potential of the method for sensitivity analysis and to validate the models action. The optimal model parameters for the MBS model were determined to be c=823224N/m for stiffness and d=488Ns/m for damping. The presented method of parameter identification can be used in studies including more complex MBS spine models or to set initial parameter values that are not available as initial values for FE models.

Damage in concrete structures initiates as the growth of diffuse microcracks that is followed by damage localisation and eventually leads to structural failure. Weak changes such as diffuse microcracking processes are failure precursors. Identification and characterisation of these failure precursors at an early stage of concrete degradation and application of suitable precautionary measures will considerably reduce the costs of repair and maintenance. To this end, a reduced order multiscale model for simulating microcracking-induced damage in concrete at the mesoscale levelis proposed. The model simulates the propagation of microcracks in concrete using a two-scale computational methodology. First, a realistic concrete specimen that explicitly resolves the coarse aggregates in a mortar matrix was generated at the mesoscale. Microcrack growth in the mortar matrix is modelled using a synthesis of continuum micromechanics and fracture mechanics. Model order reduction of the two-scale model is achieved using clustering technique. Model predictions are calibrated and validated using uniaxial compression tests performed in the laboratory.

Ocean surface waves have been utilized as fundamental information in various fields of oceanic research. In this paper, we suggest a simulation and modelling technique for generating an ocean surface wave using an inverse Fast Fourier Transform (iFFT), and we subsequently verify the wave’s accuracy. The conventional method, linear superposition, requires recursive calculation because of the double summation and the time variable; to circumvent this issue, the new algorithm is presented. The Joint North Sea Wave Project (JONSWAP) spectrum is utilized for the ocean surface wave simulation example, and the parameters are the significant wave height (HS) and the zero-crossing wave period (TZ). A coordinate transform for the wavenumber domain was used to apply the inverse FFT algorithm. To verify the accuracy of the simulation result, the relative error between the input condition and the analysis result was calculated. The result for TZ is below 4% relative error, and the maximum relative error for HS is 7%. To avoid the Nyquist frequency for wave-field analysis and simulation, the minimum grid size was calculated by twice applying the maximum wavenumber.

The matrix converter converts the input line voltage into a variable voltage with an unrestricted output frequency without using an intermediate circuit, dc link circuit. A pure sine in and pure sine out is the unique feature of the matrix converter. This research paper also analyzes the basic operating principle and the simulation modeling of the direct matrix converter, which is controlled by the Space Vector Pulse Width Modulation technique by using the software which is known as MATLAB/Simulink. The most desirable features in the power frequency changes can be fulfilled by using the matrix converters, and this is the reason for the tremendous interest in the topology. Since the power electronic circuits which is known as the motor drives are used to operate the AC motors at the frequencies other than that of the supply.

In this note, I analyze the data generated by M. Fodje's (2013) simulation programs "epr-simple" and "epr-clocked". They were written in Python and published on Github. Inspection of the program descriptions shows that they make use of the detection-loophole and the coincidence-loophole respectively. I evaluate them with appropriate modified Bell-CHSH type inequalities: the Larsson detection-loophole adjusted CHSH, and the Larsson-Gill coincidence-loophole adjusted CHSH (NB: its correctness is conjecture, we do not have proof). The experimental efficiencies turn out to be approximately eta = 81% (close to optimal) and gamma = 55% (far from optimal). The observed values of CHSH are, as they should be, within the appropriately adjusted bounds. Fodjes' detection-loophole model turns out to be very, very close to Pearle's famous 1970 model, so the efficiency is close to optimal. The model has the same defect as Pearle's: the joint detection rates exhibit signaling. Fodje's coincidence-loophole model is actually a clever modification of his detection-loophole model. Because of this, however, it cannot lead to optimal efficiency.

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the N-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.

A humidity-sensitive demand-controlled ventilation system is known for many years. It has been developed and commonly applied in regions with an oceanic climate. Some attempts were made to introduce this solution in Poland in a much severe continental climate. The article evaluates this system's performance and energy consumption applied in an 8-floor multi-unit residential building, virtual reference building described by the National Energy Conservation Agency NAPE, Poland. The simulations using the computer program CONTAM were performed for the whole hating season for Warsaw's climate. Besides passive stack ventilation that worked as a reference, two versions of humidity-sensitive demand-controlled ventilation were checked. The difference between them lies in applying the additional roof fans that convert the system to hybrid. The study confirmed that the application of demand-controlled ventilation in multi-unit residential buildings in a continental climate with warm summer (Dfb) leads to significant energy savings. However, the efforts to ensure acceptable indoor air quality require hybrid ventilation, which reduces the energy benefits. It is especially visible when primary energy use is analyzed.

At present, the world is now passing a very far different time than normal situation due to the COVID-19 pandemic crisis. The global life-style and human civilization is currently progressing with down-stream that affecting almost every sectors necessary for human civilizations except the current environmental situation. To control the COVID-19 spreading, most of the countries are following lockdown process that reduces human mobility, thus reducing the CO2 emission to the environment. Though the COVID-19 pandemic is a blessing for the present environment, however, the post-COVID world will face a massive thrust of energy and only conventional energy resources may not be enough to mitigate the energy demands. Solar power generation technology mainly the photovoltaic (PV) systems and their advancement can be the leading possibilities to minimize the gap between the power demand and generation. It is now time to think how we can improve the PV power generation in future and the post-COVID world. In this encyclopaedia communication, we report on Nano-technological approach to improve the conversion efficiency of GaAs solar cells. We have designed and optimized several types of nano-structured assemblies that can be implemented to reduce the front surface incident light reflection losses thus can assist to improve the conversion efficiency of GaAs solar cells.

Highly-resolved data on water balance components (like runoff or storage) are crucial to improve water management, e.g., in drought or flood situations. Because regional observations of these components cannot be acquired adequately, applying water balance models is a feasible solution. We developed an innovative approach using the physically-based lumped-parameter water balance model BROOK90 (R version) integrated into a sensor network platform to derive daily water budget components for catchments in the Free State of Saxony. The model is not calibrated but rather uses available information on soil, land use and precipitation only. We applied the hydro response units (HRUs) approach for 6175 small and medium-sized catchments. For the evaluation, model output was cross-evaluated in ten selected head catchments in a low mountain range in Saxony. The mean values of Kling-Gupta efficiency (KGE) for the period 2005-2019 to these catchments are 0.63 and 0.75 for daily and monthly discharge simulations, respectively. The simulated evapotranspiration and soil wetness are in good agreement with the SMAP_L4_GPH product in April 2015-2018. The study can be enhanced by using different data platforms as well as available information on study sites.

First of all the paper presents a solid solution of piezoelectric ceramic that was synthesized according to the general formula Pb(1-x)Srx(Ti0.48Zr0.52)(1-y)NbyO3 with x = 0.05 and y = 0.02, using wet ceramic processing technology and using an oxide mix as prime material. The effects of dopants (Sr2+ and Nb5+) on phase constitution, on microstructure and on the dielectric and piezoelectric properties were determinate. The Zr/Ti ratio was chosen near the morphotropic phase boundary of the PZT system in studied composition. The XRD data revealed that the PZT doped composition had tetragonal perovskite structure. Secondly the paper presents the design of the novel piezo-motor based on a surface wave which translates the linear extension of different piezoelectric segments of a piezoelectric cylinder into a rotational bending movement. This rotational bending of the piezoelectric cylinder is then transformed into a continuous rotation of the rotor through a calculated contact. The design of the motor takes advantage of the high piezoelectric constants of the developed material in an optimal way in order to increase the energetic efficiency. A brief mathematical model of electromechanical answer of piezoelectric materials is presented as it was used in the modeling of the material during the numerical simulations.

A numerical approach for generating a limited number of water demand scenarios and estimating their occurrence probabilities in a Water Distribution Network (WDN) is proposed. This approach makes use of the demand scaling laws in order to consider the natural variability and spatial correlation of nodal consumptions. The scaling laws are employed to determine the statistics of nodal consumption as a function of the number of users and the main statistical features of the unitary user's demand. Besides, consumption at each node is considered to follow a Gamma probability distribution. A high number of groups of cross-correlated demands, i.e., scenarios, for the entire network were generated using Latin Hypercube Sampling (LHS) and the numerical procedure proposed by Iman and Conover. The Kantorovich distance is used to reduce the number of scenarios and estimate their corresponding probabilities, while keeping the statistical information on nodal consumptions. By hydraulic simulation, the whole number of generated demand scenarios was used to obtain a corresponding number of pressure scenarios on which the same reduction procedure was applied. The probabilities of the reduced scenarios of pressure were compared with the corresponding probabilities of demand.

Confidence interval of is an interval corresponding to a specified confidence and including the true value. It can be used to describe the precision of a statistical quantity and quantify its uncertainty. Although the principle of maximum entropy (POME) has been used for a variety of applications in hydrology, the confidence intervals of the POME quantile estimators have not been available. In this study, the calculation formulas of asymptotic variances and confidence intervals of quantiles based on POME for Gamma, Pearson type 3 (P3) and Extreme value type 1 (EV1) distributions were derived. Monte Carlo Simulation experiments were performed to evaluate the performance of derived formulas for finite samples. Using four data sets for annual precipitation at the Weihe River basin in China, the derived formulas were applied for calculating the variances and confidence intervals of precipitation quantiles for different return periods and the results were compared with those of the methods of moments (MOM) and of maximum likelihood (ML) method. It is shown that POME yields the smallest standard errors and the narrowest confidence intervals of quantile estimators among the three methods, and can reduce the uncertainty of quantile estimators

Amorphous solid dispersions are considered a promising formulation strategy for the oral delivery of poorly soluble drugs. The limiting factor for the applicability of this approach is the physical (in)stability of the amorphous phase in solid samples. Minimizing the risk of reduced shelf life for a new drug by establishing a suitable excipient/polymer-type from first principles would be desirable to accelerate formulation development. Here we perform Molecular Dynamics simulations to determine properties of blends of eight different polymer-small molecule drug combinations for which stability data is available from a consistent set of literature data. We calculate thermodynamic factors (mixing energies) as well as mobilities (diffusion rates and roto-vibrational fluctuations). We find that either of the two factors, mobility and energetics, can determine the relative stability of the amorphous form for a given drug. Which factor is rate limiting depends on physico-chemical properties of the drug and the excipients/polymers. The methods outlined here can be readily employed for an in-silico pre-screening of different excipients for a given drug to establish a qualitative ranking of the expected relative stabilities, thereby accelerating and streamlining formulation development.

The properties of rubber are strongly influenced by the distribution of filler within the polymer matrix. Here we introduce a Monte Carlo-based morphology generator. The basic elements of our model are cubic cells, which, in the current version, can be either silica filler particles or rubber volume elements in adjustable proportion. The model allows the assignment of surface free energies to the particles according to whether a surface represents, for instance, 'naked' silica or silanised silica. The amount of silanisation is variable. We use a nearest-neighbour site-exchange Monte Carlo algorithm to generate filler morphologies, mimicking flocculation. Transmission electron micrographs (TEM) as well as small angle scattering (SAS) intensities can be calculated along the Monte Carlo trajectory. In this work we demonstrate the application of our morphology generator in terms of selected examples. We illustrate its potential as a tool for screening studies, relating interface tensions between the components to filler network structure as characterized by TEM and SAS.

Based on the geologic conditions of natural gas hydrate (NGH) accumulations in the Shenhu area, northern slope of the South China Sea, this paper used a method of combining reservoir stimulation technique (RST) with depressurization to investigate the conversion efficiency of marine NGH reservoirs in different intrinsic permeability and initial NGH saturation conditions, and analyze the influence of variably-stimulation effect on marine NGH conversion efficiency in different accumulation conditions, provided a reference scheme for improving the NGH conversion efficiency in the Shenhu area. In this work, we performed calculations for the variations in CH4 production rate and cumulative volume of CH4 in different initial NGH saturation, intrinsic permeability and stimulation effect conditions, variance analysis and range analysis methods were used to analyze the significance of these key factors and their interaction, and investigated the sensitivity of stimulation effect on NGH conversion efficiency, respectively. The simulation results showed that stimulation effect have a significant influence on NGH conversion efficiency, and the influence of interaction between these three factors were not obvious. Possibly most important, we clarified an optimum stimulation effect for higher NGH conversion efficiency under different accumulation conditions, especially in low-permeability and high-saturation, which corresponding stimulation effect were different.

In networked driving simulation, two or more human drivers participate interactively within a shared virtual environment. Thereby, typical applications of driving simulation can be extended to consider multi-driver scenarios, where a much closer approximation of reality with its unpredictability is achieved. However, the utilized network is typically prone to a considerable amount of message traffic. In addition to restricted system scalability, the resulting degradation of network performance leads to invalid simulation outcomes or unacceptable system behavior. High-level architecture (HLA) is an IEEE standard for networked simulation. Data distribution management (DDM) is one of the service groups provided by HLA standard. The aim of the DDM service is to reduce network traffic and to save effort required to process unnecessary received data. However, different approaches for current DDM implementations show major drawbacks in terms of utilization complexity, inefficiency, and yet added network overhead. This paper presents a concept of an interest manager that takes over the DDM functionality and avoids these drawbacks. Simulation data is exchanged between the participating driving simulators only when it is necessary according to the driving situations. The concept is validated by analyzing the network load of two driving maneuvers with and without the interest manager.

Thirteen benzylethylenearyl ureas and one carbamate have been designed, synthesized and biologically evaluated as regards their antiproliferative activity on tumor cell lines HEK-293 and A-549 and on the immune and endothelial Jurkat T cells and HMEC-1, respectively. A relationship between the structure of the synthetic compounds and their antiproliferative activity has been established. Compounds C.1, C.3, C.12 and C.14 were chosen for further biological studies in order to determine their potential as oncoimmunomodulating agents. Some compounds exhibited significant inhibitory effects on both total PD-L1 and VEGFR-2 in HT-29 cell line, showing urea C.12 active against both targets. Some compounds could reduce more than 50% of cancer living cells, compared to non-treated ones, when assessed in co-cultures using HT-29 and THP-1 cells. In addition, these compounds showed no effect on the immune cell viability and significantly reduce CD11b expression, which is a promising target for immune modulation in anti-cancer therapies.

Using of the organic base tetramethylammonium hydroxides (TMAH) is a viable, cheap and fast route, for the MgZnAl-LDH type materials synthesis by both co-precipitation and mechano-chemical methods. TMAH provided several advantages as smaller quantity of water required in the washing step compared to the use of inorganic alkalis, prevention of LDH contamination with alkali cations, acting as template molecule in texture tailoring along with disadvantages as its presence in small quantities in the resulting layered materials. Regardless the use of organic / inorganic bases and co-precipitation / mechano-chemical methods, zincite stable phase was found in all the synthesized solids. The basicity of catalysts followed the trend: mixed oxides > reconstructed > parent LDH. The memory effect of LDH is supported only by the presence of Mg and Al cations, while Zn remains as zincite stable phase. The catalytic activities for Claisen-Schmidt condensation of benzaldehyde with cyclohexanone provided values higher than 90% after 2h, with a total selectivity in 2,6-dibenzylidenecyclohexanone, while in self-condensation of cyclohexanone no more than 7.29% after 5h. These behaviors depended on catalysts basicity as well as the planar rigidity of the compound.

Selection of co-belonging fragments from the numerous ceramic findings of an archaeological excavation remains a difficult process of questionable effectiveness, based exclusively on the experience and patience of the conservators. While the screening of the fragments is a central prerequisite and the most important stage of the process of vase reconstruction, established methods based on scientific criteria and guaranteed efficiency for the detection of co-belonging ceramic fragments suggested in the bibliography, do not exist. On the contrary, for methods dealing with the assembly of vases from co-belonging fragments, which is a secondary process that can be done more easily and effectively in an empirical way, there exist numerous studies based on fragment morphology. However, even these are also not implemented because of the time requirements, sheer volume and complexity of the proposed methods, in order for them to be applicable in practice. The proposed methods in this paper are based on thermoremanent magnetization (A/m), which is calculated from the weak magnetic field measurements by a fluxgate-sensor/magnet apparatus forming a three-dimensional orthogonal system. Experimental measurements from fragments of 6 vases show that the magnetization magnitude of co-belonging fragments display similar values, despite the magnetic anisotropy of the ceramic material, since these belong to vases that are made of the same clay and fired under the same conditions. This is the criterion for finding ceramic fragments of the same vase from archaeological excavations. The thermoremanent magnetism directionality of fragments, which is aligned along the geomagnetic field at the same place and time during the vase firing process, as it is configured by their rotational symmetry, defines the position of the fragments on the body of the 6 vases. The shape of the original vase can be reconstructed when only a few non adjacent fragments are available. The proposed measurement apparatus can be used for the construction of a useable portable magnetometer specialized for ceramic surface measurements to achieve the above objectives.

The purpose of this study is nutrient resources recovery by achieving the optimal chemical oxygen demand (COD) and carbon to nitrogen ratio (C/N) in co-composting wastewater treatment plant sludge with Municipal Solid Wastes (MSW). In this effort, the co-composting has been conducted in form of a case study in the northern region of Iran. In this research, 192 tests were carried out on four series of samples examined in terms of waste to sludge ratio, different aeration period, the percent of porous materials and the moisture content. This study was carried out at a temperature of 50 °C for a 15 day period by application of the in-vessel system and shows that the best ratio for waste to sludge is 2:1, while the 8 hour period is the best aeration period. The porous material which can be added to the composting process is limited to 15% in weight. In other words, any more or less amount of this material will adversely impact the process. Moreover, this research suggests that the sludge dewatering is not required in such processes. In Addition, the efficiency of both COD and C/N reductions equals to about 40%.

Pseudopterosin, produced by the sea whip of the genus Antillogorgia, possesses a variety of promising biological activities including potent anti-inflammatory effects. However, few studies examined pseudopterosin in the treatment of cancer cells and, to our knowledge, the ability to inhibit triple negative breast cancer (TNBC) proliferation or invasion has not been explored. Thus, we evaluated the as yet unknown mechanism of action of pseudopterosin: Pseudopterosin was able to inhibit proliferation of TNBC. Interestingly, analyzing breast cancer cell proliferation after knocking down glucocorticoid receptor α (GRα) revealed that anti-proliferative effects of pseudopterosin were significantly inhibited when GRα expression was reduced. Furthermore, pseudopterosin inhibited invasion of MDA-MB-231 3D tumor spheroids embedded in an extracellular-like matrix. Remarkably, the knockdown of GRα in 3D tumor spheroids revealed increased ability of cells to invade the surrounding matrix. In a co-culture, encompassing peripheral blood mononuclear cells (PBMC) and MDA-MB-231 cells, production of interleukin 6 (IL-6) and interleukin 8 (IL-8) significantly increased compared to monoculture. Notably, pseudopterosin proved to block cytokine elevation, representing key players in tumor progression, in the co-culture. Thus, our results reveal pseudopterosin treatment as a potential novel approach in TNBC therapy.

Abstract: We review the development and application of an organic polymer-gel capable of producing fixed, three-dimensional fluorescent images of complex radiation fields. The gel consists for more than 99% of γ-ray-polymerized (~15% conversion) tertiary-butyl acrylate (TBA) containing ~100 ppm of a fluorogenic compound, e.g. maleimido-pyrene (MPy). The radio-fluorogenic effect depends on copolymerization of the MPy into growing chains of TBA on radiation-induced polymerization. This converts the maleimido residue, which quenches the pyrene fluorescence, into a succinimido moeity (SPy), which doesn't. The intensity of the fluorescence is proportional to the yield of free-radicals formed and hence to the local dose deposited. Because the SPy moieties are built into the cross-linked polymer matrix the image is fixed. The method of preparing the gel and imaging the radiation-induced fluorescence are presented and discussed. The effect is illustrated with fluorescent images of the energy deposited in the gel by beams of X-rays, electrons and protons as well as a radioactive isotope.

An H-bond involves the sharing of a hydrogen atom between an electronegative atom to which it is covalently bound (the donor) and another electronegative atom serving as an electron acceptor. Such bonds represent a critically important geometrical force in biological macromolecules and, as such, have been characterized extensively. H-bond formation invariably leads to a weakening within the acceptor moiety due to the pulling exerted by the donor hydrogen. This phenomenon can be compared to a spring connecting two masses; pulling one mass stretches the spring, similarly affecting the bond between the two masses. Herein, we describe the opposite phenomenon when investigating the energetics of the C-H...O=C bond. This bond underpins the most prevalent protein transmembrane dimerization motif (GxxxG) in which a glycine C-H on one helix forms a hydrogen bond with a carbonyl in a nearby helix. We use isotope-edited FT-IR spectroscopy and corroborating computational approaches to demonstrate a surprising strengthening of the acceptor C=O bond upon binding with the glycine C-H. We show that electronic factors associated with the C-H bond strengthen the C=O oscillator by increasing the s-character of the -bond, lowering the hyperconjugative disruption of the -bond. In addition, a reduction of the acceptor C=O bond’s polarity is observed upon the formation of the C-H...O=C bond. Our findings challenge the conventional understanding of H-bond dynamics and provide new insights into the structural stability of inter-helical protein interactions.

The production of Moringa oleifera capsules has emerged as a promising agricultural activity in Mexico, driven by the plant’s well-documented health and nutritional benefits. In response, farmers have begun producing Moringa oleifera as a dietary supplement, using artisanal methods with minimal production controls. This study aimed to estimate the processing times of the Moringa oleifera production system using simulation modeling with Arena® software, and to evaluate the economic feasibility of capsule production. Methodologically, it was approached as a case study in the state of Veracruz, processing times were estimated through systematic sampling and modeled with Arena simulation software. Three simulation scenarios were considered to select a technically and economically viable alternative for agricultural producers: one with a 200-capsule encapsulator (1E200C), another with two 200-capsule encapsulators (2E200C) and a third with an 800-capsule encapsulator (1E800C). For the initial diagnosis a research stay was conducted for 180 days, and the production capacity was set at 24,000 capsules due to raw material limitations. Results indicated that the 1E800C scenario reduced processing time by 60% compared to the1E200C scenario, and by 35% compared to the 2E200C scenario. Additionally, the 1E800C model required only 2 days (16 hours) of work, while the 2E200C required 4 days (32 hours), and the 1E200C required 7 days (56 hours). In terms of production costs per unit of 90 capsules, the 1E200C was 3.93 USD the 2E200C 3.64 USD and the 1E800C 3.45 USD The study concluded that due to raw material limitations, the company can produce 12,800 units per year of 90 capsules. It is recommended to adopt the 1E800C encapsulator, which would lower overall production costs by 12.23%, representing 0.48 USD per unit produced, resulting in an additional profit of 6,150.50 USD Over a five-year evaluation period, the benefit-cost ratio was 5.03, the NPV was 922,370.11 and the IRR was 42.09%, indicating that this type of agribusiness in Mexico is both technically and economically feasible.

Accurate traffic simulation models play a crucial role in developing intelligent transport systems that offer timely traffic information to users and efficient traffic management. However, calibrating these models to represent real-world traffic conditions accurately poses a significant challenge due to the dynamic nature of traffic flow and the limitations of traditional calibration methods. This article introduces a machine learning-based approach to calibrate macroscopic traffic simulation models using real-time traffic video stream data. By leveraging computer vision technologies to extract key traffic parameters from video streams, the approach demonstrated a notable improvement in aligning the generated data from the calibrated simulation model with car sensor data, achieving an average improvement of over 50% compared to the uncalibrated macroscopic model. Moreover, there was a substantial reduction in data drift for the machine learning model integrated into the virtual transport space using vehicle-to-everything technology, resulting in a more than fourfold decrease in the average absolute error of the model.

Wind turbines (WTs) are clean a renewable energy source that has been growing in popularity in recent years. Gearboxes are complex, expensive, and critical components of WT, which are subject to high maintenance costs and several stresses including high loads and harsh environments that can lead to failure with significant downtime and financial losses. This paper focuses on the development of a digital twin-based approach for the modelling and simulation of WT gearboxes with the aim to improve their design, diagnosis, operation, and maintenance by providing insights into their behavior under different operating conditions. Pow-erful commercial computer-aided design tools (CAD) and computer-aided engineering (CAE) software are embedded into a computationally efficient multi-objective optimization framework (modeFrontier) with the aim of maximizing the power density, compactness, performance, and reliability of the WT gearbox. This entails minimizing its weight, volume, and maximum stresses and strains achieved without compromising efficiency. The 3D CAD model of the WT gearbox is carried out using SolidWorks, the Finite Element Analysis (FEA) to obtain the stresses and strains fields are modelled using Ansys Workbench, while the multibody kinematic and dynamic system is analyzed using MSC Adams. The method has been successfully applied to different case studies to find the optimal design and analyze the performance of the WT gearboxes. Simulation results can be used to identify potential failure modes and optimize gearbox design to improve performance, extend service life and relia-bility, thereby ensuring proper operation over its lifetime and reducing maintenance costs.

Supramolecular solvent (SUPRAS) has received increasing interest as an innovative, efficient, and green solvent for the effective extraction and separation of bioactive compounds from natural resources. However, studies on the use of SUPRAS for the extraction of phenolic components from plants, which are highly valued in food products due to their excellent antioxidant capacity, are still lacking. The present study developed a green ultrasound-assisted and efficient SU-PRAS method to simultaneously determine three phenolic acids in Prunella vulgaris by high-performance liquid chromatography (HPLC) and the experimental parameters were optimized in detail. The efficiency and antioxidant properties of the phenolic compounds obtained by different extraction methods were also compared. Under the optimal conditions, the extraction efficiency of SUPRAS, prepared with octanoic acid reverse micelles dispersed in ethanol-water, was substantially higher than conventional organic reagents. Moreover, this SUPRAS method also showed more significant antioxidant capacities. The confocal laser scanning microscopy (CLSM) images presented the spherical droplet structure of SUPRAS (A well-defined circle), which coincided with the position of the fluorescence position of phenolic acids. The phenolic acids were encapsulated in the vesicles by the SUPRAS droplets, which indicated the efficient extraction capacities of SUPRAS for the target compounds. Finally, combined with the CLSM method, the mechanism of the proposed method was further clarified, and the superior extraction performance of SUPRAS was theoretically demonstrated through molecular dynamics simulations. In comparison with conventional methods, the higher extraction efficiency of SUPRAS can be illustrated by the larger solvent contact surface area, more types of hydrogen bonds between extractants and supramolecular solvents, and stronger and more stable interaction forces. The results of the theoretical studies are in rational agreement with the experimental outcome.

The assessment of existing bridges constitutes a serious challenge for the researchers since their safety evaluation is a complex task due to several sources of uncertainty affecting the parameters identified in the knowledge process. In particular, a high level of uncertainties may arise in the case of prestressing systems requiring special investigation strategies and experimental technologies. The paper aims to investigate how the knowledge uncertainties influence the safety assessment of existing post-tensioned bridges. The semi-probabilistic approach is used, and uncertainties related to the knowledge process are described considering the number of tests, the confidence level assumed for the estimation of the problem parameters, and the measurement errors of in-situ tests. Results concerning a typical post-tensioned bridge are reported and the variability of the outcomes is discussed and compared with a reference case of “perfect knowledge”. The main results of the study confirm the general robustness of the semi-probabilistic Eurocodes safety format and provide an overview of dispersion due to different choices about the number of tests and confidence level. The measurement errors may lead to significant under-estimation of the computed structural capacity with respect to the reference one.

This work presents a heat transfer and boiling model that computes the evolution of the temperature field in a representative steel workpiece quenched from 850 or 930°C by immersion in water flowing at average velocities of 0.2 or 0.6 m/s, respectively. Under these conditions, all three boiling regimes were present during cooling: stable vapor film, nucleate boiling, and single-phase convection. The model was based on the numerical solution of the heat conduction equation coupled to the solution of the energy and momentum equations for water. The mixture phase approach was adopted using the Lee model to compute the rates of water evaporation-condensation. Heat flux at the wall was calculated for all regimes using a single semi-mechanistic model. Therefore, evolution of boiling regimes at every position on the wall surface was automatically determined. Predictions were validated using laboratory results, namely: a) Videorecording the upward motion of the wetting front along the workpiece wall surface, and b) cooling curves obtained with embedded thermocouples in the steel probe. Wall heat flux calculations were used to determine the importance of the simultaneous presence of all three boiling regimes on the heat flux distribution. It was found that this simultaneous presence leads to high heat flux variations that should be avoided in production lines.

Salmonella causes various type of disease worldwide with a remarkable pace. Salmonella enteric serotype typhi (S. typhi), a gram-negative bacterium (only cause disease in man) is the mainly causative agent of Typhoid fever. Typhoid fever is most common in poor and unprivileged developing countries of Asia and Africa. One of the major components of virulence factors produced during salmonella infection is Lipid A, which acts as a potent human immuno-modulator bacterial endotoxin. Regulation of Lipid A biosynthetic pathway occurs at second step, catalyzed by LpxC, a Zn2+ dependent metalloamidase. Systematic Screening of a pool of drug datasets like natural products library from Zinc database, Asinex database, Thiophene analogues fruitfully provided us 3 potent lead molecules s1_dl_mseq2, s1_ll_mseq2, and s2_ll_mseq8 which actively binds with LpxC enzyme and could be developed into sound inhibitors of LpxC enzyme after the application of drug development and processing strategies. Wet lab experimentation is required to validate these results for further use.

The concrete sector is known for its significant contribution to the CO2 emissions. There are two main contributing factors for this situation: the large amount of concrete consumed per year on the planet and the high CO2 released from Portland cement manufacture, the key binding agent in concrete. To face the consequent sustainability issues, diverse strategies have been explored on the carbon capture and storage potential of cementitious materials. This paper addresses the potential of storing CO2 in concrete during the curing stage, applied to the precast Portuguese industry. To this purpose, it was assumed that CO2 will become a waste that will require an outlet in the future, considering that carbon capture will become mandatory in many industries. This work concluded that the net benefit in terms of carbon retention is positive for the process of storing carbon in concrete during the curing stage. More specifically, it was demonstrated that the additional emissions from the introduction of this new operation are only 10% of the stored amount, returning a storage potential of 76 000 tonnes of CO2 yearly. Moreover, the overall net reduction in the concrete life cycle averages 9.4% and 8.8% for precast elements and only non-structural elements, respectively. When a low cement dosage strategy is coupled with carbonation curing technology, the overall carbon net reduction is estimated to be 45%.

To investigate the variation patterns of spectral characteristics of main branches in fruit trees due to uneven distribution of growth, pruning, and fruit quality, as well as to determine the optimal fruit vi-bration harvesting, a vibration differential model of tree branches was constructed using the concen-trated mass method. A three-dimensional model of the fruit tree was built using finite element software. The spectral characteristics of each branch were obtained using the linear sweep frequency method. The method of changing the mass of each branch was employed to simulate the variation in branch mass. The frequency of occurrence, mean acceleration, and coefficient of variation of the inherent frequencies were used as evaluation indicators. The results revealed that when the vibration frequency of the fruit tree was at the peak frequency in the tree trunk spectrum, the frequency of occurrence and mean accel-eration were optimal. And the coefficient of variation of branch acceleration was less than 1, indicating a moderate dispersion. Additionally, reducing the branch mass resulted in an increase in the peak fre-quency of the tree trunk spectrum. Therefore, the growth, pruning, and uneven distribution of the branches in fruit trees can alter the spectral characteristics. When harvesting fruit by vibration, selecting the peak frequency in the trunk vibration spectrum as the excitation force frequency yields the best fruit detachment.

The effects of the coolant pulsation and the film cooling with the plasma aerodynamic actuation (PAA) could be herein explored via large eddy simulations. The electrohydrodynamic force derived from the PAA was solved through the phenomenological plasma model. The Strouhal number of the sinusoidal coolant pulsation and the averaged pulsation blowing ratio were 0.25 and 1.0, respectively. Comprehensive analyses were carried out on the time-averaged flow fields, and the results revealed that the pulsed cooling jet might cause a deeper penetration into the crossflow, and this phenomenon could be remarkably mitigated by the downward force of the PAA. Furthermore, because of the coolant pulsation, the counter rotating vortex pair (CRVP) expanded to lifted off the wall less well, and the PAA lessened the negative lift-off impact and entrapment from the CRVP. Then, the spatial-temporal development of the coherent structures was figured out by the alterations of the centerline temperature, reflecting formation of the intermittent coherent structures rather than hairpin vortices due to the coolant pulsation, and their size and upcast behaviors were reduced by the PAA. Consequently, there was a basic suppression of the turbulent mixing of the cooling fluid with the crossflow. Finally, the three-dimensional streamlines confirmed that the coherent structure dynamic behaviors were significantly regulated by the PAA for alleviating the adverse influences of the coolant pulsation. In summary, through controlling how the dominating coherent structures evolve throughout time and space, the PAA can effectively increase the pulsed film cooling efficiency.

Recently, the Third Generation Partnership Project (3GPP) introduced the New Radio (NR) technology for Vehicle-to-everything (V2X) communication to enable delay-sensitive and bandwidth-hungry applications in vehicular communication. The NR system is strategically crafted to complement the existing Long Term Evolution (LTE) Cellular-Vehicle-to-Everything (C-V2X) infrastructure, particularly to support advanced services such as the operation of automated vehicles. It is widely anticipated that the 5th generation (5G) NR system will surpass LTE C-V2X in terms of achieving superior performance in scenarios characterized by high throughput, low latency, and enhanced reliability, especially in the context of congested traffic conditions and a diverse range of vehicular applications. This article will provide a comprehensive literature review on vehicular communications from Dedicated Short Range Communication (DSRC) to NR V2X. Subsequently, it delves into a detailed examination of the challenges and opportunities inherent in NR V2X technology. Finally, we proceed to elucidate the process of creating and analyzing an open-source 5G NR V2X module in network simulation-3 (ns-3) and then demonstrate the NR V2X performance in terms of different key performance indicators implemented through diverse operational scenarios.

Disassembly is a pivotal technology to enable the circularity of electric vehicle batteries by applying circular economy strategies that extend the life cycle of their components, like remanufacturing and repurposing, or by using efficient recycling to reintegrate the gained materials in producing new battery systems. This paper aims to develop a multi-method self-configuring simulation model for investigating disassembly scenarios while considering the battery design as well as the configuration and layout of the disassembly station. We demonstrate the developed model in a case study using a battery of Mercedes-Benz and the automated disassembly station of the project DeMoBat at Fraunhofer IPA. Furthermore, we introduce two disassembly scenarios, the component-oriented and the accessibility-oriented disassembly, and compare them using the simulation model to determine several indicators, such as the frequency of tool change, the number and distribution of robot routes, the tool utilization, and the disassembly time.

Exposure to quasi-electrostatic field induced currents is a hazard of live-line transmission work. These steady-state induced currents are typically less than 1 mA, and their sensory effects range from imperceptible to painful depending on the person and conditions such as contact area and duration. Permanent injury from these currents is unlikely but they can distract workers, increasing the risk of injury from falls or other dangers. Identifying contact current severity and training workers can help reduce risk of accidents. Measuring induced currents along a climbing route is time consuming and simulation is challenging because of geometric complexity of the worker, transmission structure, conductor bundles, and electric fields in the climbing space. This research explores calculation of worker contact current using a recently developed adaptation of the charge simulation method. The method uses Fourier principles to improve computational efficiency when explicitly modeling all bundle subconductors. The research also examines reasonable simplifications for modeling lattice structures and human geometry. Calculated results compare well to measured currents for a worker climbing a 400 kV lattice structure. This indicates the method is a practical option for calculating the severity of steady-state contact currents. A simple calculation is suggested for estimating these currents.

A clinical simulation web-based program, known as FIRST2ACT (Feedback Incorporating Review and Simulation Techniques to Act on Clinical Trends) is designed to increase the efficacy of cli-nicians’ actions in the recognition and immediate response to a patient’s deterioration. This study, which was nested in a larger mixed method project, used ten focus groups (n=65) of graduate, enrolled, registered nurses, Associate Nurse Unit Managers, and general manag-ers/educators/coordinators from four different institutions to investigate whether nurses felt their practice was influenced by participating in either a face-to-face or web-based simulation educa-tional programme about patient deterioration. Results indicate individuals who were less ‘tech-savvy’ appreciated the flexibility of web-based learning, which increased their confidence. Face-to-face students appreciated self-reflection through performance evaluation. While face-to-face simulations were unable to completely duplicate symptoms, they did show nurses' adaptability. Both interventions enhanced clinical practice by improving documentation and re-plies while also boosting confidence and competence. Web learners initially experienced tech-related anxiety, which gradually subsided, demonstrating healthcare professionals' resilience to new learning approaches. Overall, the study highlighted the advantages and challenges of web-based and face-to-face education in clinical practice, emphasising the importance of adapta-bility and reflective learning for healthcare professionals. Further exploration of specific topics is required to improve practice, encourage knowledge sharing among colleagues, and improve early detection of patient deterioration.

The objective of this study was to apply simulation and computational intelligence techniques using artificial intelligence and genetic algorithm for economic and environmental optimization of the reverse network (manufacturers, waste managers and recyclers in São Paulo, Brazil) of waste electrical and electronic equipment (WEEE) to promote circular economy. For the economic evaluation, the reduction of: fuel, drivers, insurance, depreciation, maintenance and charges was considered and for the environmental evaluation, the environmental impact was measured in the abiotic, biotic, water, land, air and greenhouse gases compartments. It is concluded that the optimized structure of the WEEE reverse chain for São Paulo, Brazil reduced the number of collections, making the most of the cubage. It also generated economic and environmental gains, contributing to the strategic actions of the circular economy. Thus, the proposed simulation allows replication in organizational practice, mainly to meet the 2030 agenda on reducing the carbon footprint generated in transport in large cities. Thus, this study can guide companies on structuring the reverse WEEE chain in São Paulo, Brazil for economic and environmental optimization, a relevant aspect considering the exponential generation of WEEE, requiring the implementation of the national solid waste policy, and subsequently the signature of the electronics sector agreement in São Paulo.

In the field of robotics education, introductory courses would ideally utilize heavy industrial arms for hands-on learning. This would provide students with valuable experience in joint programming, which involves direct control of each joint motor in the arm to accomplish desired path planning and differential movements. This practice requires consideration of the physical dynamics of the arm. However, the use of heavy industrial arms has several drawbacks. They are large and expensive, require specialized maintenance, can pose safety risks, and they typically do not allow for direct control of the joint motors. One solution is to use a small, lightweight, toy-like arm. While these are cost-effective and provide direct access to the joint motors without posing safety risks, their lightweight construction means they exhibit minimal dynamic behavior, which limits their educational value. Another solution involves a robotic arm simulator that uses a virtual arm. However, a virtual arm doesn't offer the same level of hands-on engagement and excitement as a physical arm. We propose a hybrid solution that combines a small physical arm with a virtual arm. This approach provides students with the experience of working with an industrial arm, but without the associated difficulties. We demonstrate how this approach successfully improved the completion rate of joint programming assignments, offering a promising solution for practical robotics education.

In this work we explore the utilization of plasmonic resonance (PR) in silver nanowires to enhance the performance of organic solar cells. Plasmonic resonance is a phenomenon in which nanoscale conductive materials exhibit oscillation of conduction electrons, resulting in the creation of an electric field. Enhancing light absorption is crucial for improving organic solar cell efficiency and incorporating metallic nanostructures to induce surface plasmon resonance (SPR) shows promise in achieving this goal. We discuss the two key mechanisms of plasmonic effects: far-field scattering and near-field resonance modes. Far-field scattering extends the optical path of incident light, while near-field plasmonic effects involve localized surface plasmon resonance (LSPR) and plasmonic cavity modes, enhancing absorption by strengthening electric fields near the nanostructures. Silver nanowires are the focus of this study, and finite-difference time-domain (FDTD) simulation software is used to investigate their plasmonic resonance behavior in a ZnO/Silver nanowires/ZnO (ZAZ) electrode structure. The simulations reveal the dominance of LSPR in this configuration, with intense electric fields inside the nanowire and propagation into the surrounding medium, offering opportunities for enhanced light absorption in the organic solar cell's active layer.

This work proposes a methodological approach applied to ephemeral gravel-bed streams to verify the change in the magnitude and frequency of hydrological events affecting the morphological dynamics and sediment budget in this type of channel. For the case study the Azohía Rambla, located in southeastern Spain, was chosen, emphasizing the research on two reference riverbed sections (RCRs): an upper one, with a predominance of erosion, and a middle one, where processes of incision, transport, and deposition converge. First, this approach focuses on relationships between peak discharges and sediment budgets during the period 2018 to 2022. For this purpose, water level measurements from pressure sensors, a One-Dimensional Hydrodynamic model, and findings from comparative analyses of high-resolution differential digital elevation models (HRDEM of Difference - HRDoD) based on SfM-MVS and LiDAR datasets were used. In a second phase the GeoWEPP model was applied to the period 1996-2022 in order to simulate runoff and sediment yield at the event scale for the watersheds draining into both RCRs. During the calibration phase a sensitivity analysis was carried out to detect the most influential parameters in the model and to confirm its capacity to simulate peak flow and sediment delivery in the area described above. Values of NS (Nash-Sutcliffe efficiency) and PBIAS (percent bias) equal to 0.86 and 7.81%, respectively, were found in the calibration period, while these indices were 0.81 and -4.1% in the validation period. Finally, different event class patterns (ECPs) were established for the monitoring period (2018-2022), according to flow stage and morphological channel adjustments (overtopping, bankfull and sub-bankfull, and half-sub-bankfull), and then retrospectively extrapolated to stages of the prior simulated period (1996-2018) from their typical sequences (PECPs). The results revealed a significant increase in the number of events and PECPs leading to lower bed incision rates and higher vertical accretion, which denotes a progressive increase in bed armoring and bank erosion processes.

China is rich in coal resources under water bodies. However, for a long time, the safety prediction of high-intensity mining under water bodies is one of the problems encountered by the coal industry. It is of great significance to realize safe mining under water bodies, improve the recovery rate of coal resources and protect reservoir resources. Therefore, this article takes the No. 5 coal seam and No. 11 mining area of Wangwa Coal Mine as the research object, and integrates physical simulation, numerical simulation, theoretical analysis and other methods to study the development height of water-conducting fracture zones in fully mechanized top coal caving mining. Solid-liquid coupling physical simulation test reveals the failure characteristics of overlying strata in goaf and the seepage law of reservoir water under the influence of mining. By comparing the monitoring data of borehole leakage, the measured data obtained by borehole peeping with the height data of water-conducting fracture zone obtained by the traditional empirical formula of three-under standard, the error between the two is as high as -29.39 %. In this case, the variance correction coefficient is used to correct the empirical formula, and on this basis, in order to effectively protect the surface water dam and water body, the mining height of coal seam in the working face with limited height mining is inversely derived. The research results provide a basis for the safety prediction of high-intensity mining under the reservoir dam in the ecologically fragile areas of western China and provide a scientific guarantee for the formulation of safety measures under such conditions.

Autonomous vehicles (AVs) may not only reduce parking demand, but also free up on-street parking spaces. From the perspective of bus priority, converting on-street parking lots into dedicated bus lanes can both ensure bus priority and accommodate non-bus traffic, helping to reduce congestion and pollution. In order to study the impact of conversion of on-street parking lots to bus lanes on traffic flow, a microscopic simulation framework based on VISSIM is proposed in this paper. Data was collected using the floating car method and video recording method to quantify the factors affecting traffic flow due to the conversion of on-street parking. The VISSIM simulation model was then calibrated. According to the proportion of the on-street parking lots into a bus lane, the on-street parking lots conversion simulation model of different scenarios was established, and the influence of different on-street parking lots conversion ratio on traffic efficiency and pollution emission was quantitatively analyzed. Finally, the optimization method based on bus lane network connectivity is discussed. The results indicate that: When the on-street parking lots conversion ratio is approximately 100%, bus speed increases by 21.03%, bus delays decrease by 14.27%, and bus parking instances decrease by 11.31%. Total emissions are negatively correlated with vehicle speed. As the conversion rate of on-street parking increases, the emissions of road segments and the entire road network gradually decrease. At a conversion ratio of 100%, the average total emissions for road segments have the highest reduction rate, decreasing by 4.12%. At a conversion ratio of 50%, the average emission total for the road network shows the largest reduction, falling by 2.88%.

The goal of this lab is to look at how the characteristics of cementitious materials are affected by bending loads combined with dry and wet cycles of sulfate. In this paper, three sets of specimens with different water–cement ratios were designed. This study applied 20% and 40% of the ultimate bending load as a continuous bending load to the cementitious material specimens for a sulfate erosion test. It was discovered that the specimens' porosity, flexural strength, and compressive strength all tended to improve initially before declining as the cementitious material was degraded in the sulfate solution aged. The flexural strength of the cementitious materials declined as the bending load increased, and their internal sulfate ion concentration rose. A transport model of sulfate ions in cementitious materials under the coupling effect of bending load and sulfate erosion was created by combining the improved version of Fick’s second law and chemical reaction kinetics. The simulation results show that the ion transport properties of sulfate ions in cementitious materials are in accordance with the experimental laws. These research results formed the basis of the unified standards for the coupling of load dry and wet cycle systems, as well as evaluating the durability of cementitious materials under corrosive environments.

The foundation for accurately understanding regional land-use structures and pursuing the coordination of human–land relations is the scientific identification and simulation of temporal and spatial evolution patterns of land-use spatial conflict (LUSC). Taking the Yimengshan Geopark (YG) as an example, based on the productional–living–ecological space (PLES) perspective, which constructs a land-use spatial conflict identification and intensity diagnosis model (LUCSII) using the landscape ecology index. We apply geographic information system (GIS) and other methods to achieve the spatial pattern of LUSC over the last 20 years, and we use the GMOP–Markov–PLUS model to simulate the evolution of LUSC in the future under various scenarios. From 2000 to 2020, the LUSC values in the YG were mainly stable and controllable, with mild conflict, while the areas of severe conflict were mainly concentrated in the central urban area of Mengyin County and in low and flat terrain areas such as southern Bailin Town. The LUSC in the YG showed a significant positive spatial correlation, and spatial agglomeration is gradually strengthening. The high–high clusters are found in contiguous areas at the junction of Changlu Town, Gaodu Town, and Mengyin Street, as well as in the southern hilly areas. The low–low clusters were concentrated in Yedian Town, Daigu Town inarea north of the study, and areas surrounding Yunmeng Lake Wetland Park. In the next ten years, the ecological priority scenario (EPD) and sustainable development scenario (ESD) will both be reasonable options for easing and controlling LUSC in YG. Local governments and park management bureaus should determine the three lines and three zones based on the needs of social and economic development, particularly the boundary red line for construction land growth, and plan production and living spaces to alleviate land-use conflicts and stabilize the land-use system. Regional ecological security can be maintained, and future deterioration of the park’s ecological environment avoided, by performing well in terms of ecological isolation.

Solid asperity interactions are common and inevitable under severe loading conditions for any lubricated contact. Heavy-duty machine components (gear, bearings etc.) generally operate under Mixed Lubrication, where uneven surface features contact each other when generated fluid pressure is not enough to support the external load. The Reynolds equation is commonly used to simulate smooth lubricated contacts numerically. In rough lubricated interfaces where opposite surface asperities make contact, the Reynolds equation alone cannot accurately predict pressure using the traditional numerical simulation method. In this paper, Lubrication-Contact interface conditions (LCICs) have been implemented and extended to solve the multiple asperity contact problem using the full-multigrid approach. The developed novel algorithm has significantly accelerated the solution process and improved the accuracy and efficiency of pressure calculation for fluid-solid sub-interactions that can occur under ML regions. The Finite Difference Method (FDM) results have been compared with Computational Fluid Dynamics (CFD) simulation to validate the newly developed model. Hence, the proposed optimized solution method will provide valuable insight to researchers and industry engineers interested in simulating the ML problem where the effect of the fluid-solid interface can be captured effectively to improve reliability in the calculation of the life expectancy of the lubricated parts.

Cardiogenic shock (CS) is part of a clinical syndrome consisting of acute left ventricular failure causing severe hypotension leading to inadequate organ and tissue perfusion. The most com-monly used devices to support patients affected by CS are Intra-Aortic Balloon Pump (IABP), Impella 2.5 pump and Extracorporeal Membrane Oxygenation. The aim of this study is the com-parison between Impella and IABP using CARDIOSIM© software simulator of the cardiovascular system. The results of the simulations included baseline conditions from a virtual patient in CS followed by IABP assistance in synchronized mode with different driving and vacuum pressures. Subsequently, the same baseline conditions were supported by the Impella 2.5 with different ro-tational speeds. The percentage variation with respect to baseline conditions was calculated for hemodynamic and energetic variables during IABP and Impella assistance. Impella pump driven with a rotational speed of 50000 rpm increased the total flow by 4.36% with a reduction in left ventricular end diastolic volume (LVEDV) by ≅15% to ≅30%. A reduction in left ventricular end systolic volume (LVESV) by ≅10% to ≅18% (≅12% to ≅33%) was observed with IABP (Impella) as-sistance. Taking into account the limitations of a simulation setting, this study highlights that assistance with the Impella device leads to higher reduction in LVESV, LVEDV, left ventricular external work and left atrial pressure-volume loop area compared to IABP support.

In the development of the safety-critical systems, it is important to perform Failure Modes and Effects Analysis (FMEA) process to identify potential failures. However, traditional FMEA activities tend to be considered difficult and time-consuming tasks. To compensate for the difficulty of the FMEA task, various types of tools are used to increase the quality and the effectiveness of the FMEA reports. This paper explains an Automatic FMEA tool which integrates the Model-based Design (MBD), FMEA, and Simulated Fault Injection techniques in a single environment. The Automatic FMEA tool has the following advantages compared to the existing FMEA analysis tool. First, the Automatic FMEA tool automatically generates FMEA reports compared to the traditional spreadsheet-based FMEA tools. Second, the Automatic FMEA tool analyzes the causality between the failure modes and the failure effects by performing model-based fault injection simulation. In order to demonstrate the applicability of the Automatic FMEA, we used the electronic fuel injection system (EFI) Simulink model. The results of the Automatic FMEA were compared to that of the legacy FMEA.

The past two decades have witnessed the introduction of and then a steady increase in the use of computational techniques in the study and development of molecularly imprinted polymers (MIPs). Molecular dynamics (MD) based studies have had a significant role in this development as they can provide insights concerning the mechanisms governing the molecular level events underlying MIP synthesis and MIP-ligand interactions and can be used for the identification of preferred monomer compositions and for the prediction of MIP properties. We here review the role that MD has played in the development of molecular imprinting and examine the different types of MD strategies that have been used, including their advantages and challenges. Recent trends in the application of MD to the study of MIPs are presented, along with a perspective on the future importance of MD-based studies for the development of molecular imprinting science and technology.

The risk related to embankment dam breaches needs to be evaluated in order to prepare emergency action plans. The physical and hydrodynamic parameters of the flood wave generated from dam-failure event correspond to various breach parameters such as width, slope and formation time. This study aimed to simulate dam-breach failure scenario of Yabous dam (NE Algeria) and analyze its influence on areas (urban and natural environments) downstream the dam. The simulation was completed using the sensitivity analysis method in order to assess the impact of breach parameters on the dam-break scenario. The propagation of flood wave associated to dam-break was simulated using the one-dimensional HEC-RAS hydraulic model. This study ap-plied a sensitivity analysis of three breach parameters (slope, width, and formation time) in five sites selected downstream the embankment dam. The simulation showed that the maximum flow of the flood wave recorded at the level of the breach was 8768 m3/s, which gradually attenuated along the river course to reach 1579.2m3/s at about 8.5km downstream the dam. This study estab-lished the map of flood-prone areas that illustrated zones threatened with the flooding wave trig-gered by the dam failure due to extreme rainfall events. The sensitivity analysis showed that flood wave flow, height and width revealed positive and similar changes for the increase in adjustments (±25% and ±50%) of breach width and slope in the 5 sites. However, flood wave parameters of breach formation time showed significant trends that changed in the opposite direction compared to breach slope and width.

The presented results of simulations take into account the optical parameters of the selected sea region (from literature data on the southern Baltic Sea) and two optically extreme types of crude oil (from historical data) which exist in the form of a highly diluted oil-in-water emulsion (10 ppm). The spectral index was analyzed based on the results of modelling the radiance reflectance distribution for almost an entire hemisphere of the sky (zenith angle from 0 to 80o). The spectral index was selected and is universal for all optically different types of oil (wavelengths 650 and 412 nm). The possibility of detecting pollution in the conditions of the wavy sea surface (as a result of wind of up to 10 m/s) was studied. It has been also shown that if the viewing direction is close to a direction perpendicular to the sea surface, observations aimed at determining the spectral index are less effective than observation under the zenith angle of incidence of sunlight for all azimuths excluding the direction of sunlight specular reflection.

In light of the self-simulation hypothesis, a simple form implementation of the principle of efficient language is discussed in a self-referential geometric quasicrystalline state sum model in three dimensions. Emergence is discussed in context of geometric state sum models.

This research aims to find out whether the synthetic 1, 2, 4-triazine and its derivatives have antifungal effects and can protect humans from infection with Candida albicans. Molecular docking and molecular dynamic simulation are widely used in modern drug design to target a We are interested in using molecular docking and molecular dynamics modelling to investigate the interaction between the derivatives of 1, 2, 4-triazine and the resulting lanosterol 14 - demethylase (CYP51) of Candida albicans The inhibition of Candida albicans CYP51 is the main goal of our research. The 1, 2, 4-triazine and its derivatives have been docked to the CYP51 enzyme, which is involved in Candida albicans Multidrug Drug Resistance (MDR). Autodock tools were used to identifying the binding affinities of molecules against the target proteins. Compared to conventional fluconazole, the molecular docking results indicated that each drug has a high binding affinity for CYP51 proteins and forms unbound interactions and hydrogen bonds with their active residues and surrounding allosteric residues. The docking contacts were made using a 10 ns MD simulation with nine molecules. RMSD, RMSF, hydrogen bonds, and the Rg all confirm these conclusions. In addition, these compounds were expected to have a favorable pharmacological profile and low toxicity. The compounds are being offered as scaffolds for the development of new antifungal drugs and as candidates for future in vitro testing.

Background: The gut microbiome plays a major role in chronic diseases, of which several are characterized by an altered composition and diversity of bacterial communities. Large-scale sequencing projects allowed characterizing the perturbations of these communities. However, translating these discoveries into clinical applications remains a challenges. To facilitate routine implementation of microbiome profiling in clinical settings, portable, real-time, and low-cost sequencing technologies are needed. Results: Here, we propose a computational and experimental protocol for whole genome quantitative metagenomics studies of human gut microbiome with Oxford Nanopore sequencing technology (ONT) that could be applied to other microbial ecosystems. We developed a bioinformatic protocol to analyse ONT sequences taxonomically and functionally and optimized pre-analytic protocols including stool collection and DNA extraction methods to maximize read length. This is a critical parameter for the sequence alignment and classification. Our protocol was evaluated using simulations of metagenomic communities which reflect naturally occuring compositional variations. Next, we validated both protocols using stool samples from a bariatric surgery cohort, sequenced with ONT, Illumina and SOLiD technologies. Results revealed similar diversity and microbial composition profiles. Conclusion: This protocol can be implemented in the clinical or research setting, bringing rapid personalized whole genome profiling of target microbiome species.

Keywords: underground engineering; numerical simulation; excavation length effect, major principal stress; displacement; damage initiation; CPU time

Virtual Reality(VR) is an emerging technology with a broad range of application in training, entertainment, and business. To maximize the potentials of virtual reality as a medium, the unwelcome feeling of simulation sickness needs to be minimized. Even with advancements in VR, the usability concerns are barriers for a wide-spread acceptance. Several factors (hardware, software, human) play a part towards a pleasant VR experience. The reviewed scientific articles are mostly part of documents indexed in digital libraries. In this paper, we review the potential factors which cause simulation sickness and minimize the usability of virtual reality systems. We review the best practices from a developer’s perspective and some of the safety measures a user must follow while using the VR systems from existing research. Even after following some of the guidelines and best practices VR environments do not guarantee a pleasant experience for users. Limited research in VR environments towards requirement specification, design, and development for maximum usability and adaptability was the main motive for this work.