Nanoparticle (NP) transport is increasingly relevant to subsurface engineering applications such as aquifer characterization, fracture electromagnetic imaging and environmental remediation. An efficient field-scale simulation framework is critical for predicting NP performance and designing subsurface applications. In this work, for the first time, a streamline-based model is presented to simulate NP transport in field-scale subsurface systems. It considers a series of behaviors exhibited by engineered nanoparticles (NPs), including time-triggered encapsulation, retention, formation damage effects and variable nanofluid viscosity. The key methods employed by the algorithm are streamline-based simulation (SLS) and an operator-splitting (OS) technique for modeling NP transport. SLS has proven to be efficient for solving transport in large and heterogeneous systems, where the pressure and velocity fields are firstly solved on underlying grids using finite-difference (FD) methods. After tracing streamlines, one-dimensional (1D) NP transport is solved independently along each streamline. The adoption of OS enhances flexibility for the entire solution procedure by allowing different numerical schemes to solve different governing equations efficiently and accurately. For the NP transport model, an explicit FD scheme is used to solve the advection term, an implicit FD scheme is used for the diffusion term and an adaptive numerical integration is used to solve the retention terms. The model is implemented in an in-house streamline-based code, which is verified against analytical solutions, a commercial FD reservoir simulator (ECLIPSE) and an academic FD colloid transport code (MNMs). For a 1D homogeneous case, the effluent breakthrough curves (BTC) produced by the in-house simulator are in good agreement with the analytical solution and MNMs, respectively. For a two-dimensional (2D) heterogeneous case, the BTC and concentration pattern of the in-house simulator all match well with the solution produced by commercial simulator. Simulations on a synthetic three-dimensional (3D) nanocapsule application engineering design case, are performed to investigate the effect of fluid and NP properties on the displacement pattern of an existing subsurface fluid.

The availability of rail infrastructure resources is a major driver of rail operations performance. To evaluate the impact of infrastructure provision, network simulation models can be used to accurately represent train traffic behavior in a wide range of scenarios. However, performing this task can result in a problem of high combinatorial nature as the number of factors and their associated levels increase. This requires more sophisticated techniques such as experimental design formulations or optimization modeling in order to yield satisfactory results. Yet the research in network simulation models for rail systems has hitherto been limited to simple what-if analysis, made up from few factors that cannot represent the whole spectrum of interventions. This is especially critical in closed-loop rail systems where trains are subject to various interferences. Local improvements can be misleading as the queues are merely transferred within the network. Considering this, we propose a hybrid simulation-optimization model to aid the strategic decision of minimizing supplementary capital costs in a heavy-haul Brazilian railroad under construction. As soon as the railroad is completed, investments in both loading and unloading rail terminals will be necessary. First, we developed a representative and flexible model capable of dealing with complex relations between variable infrastructure provision and the resulting operational performance. Then, we simulated this system to prove that the current set of proposed infrastructure resources cannot meet the transportation demands. Afterwards, we demonstrate that local improvements can be delusive as the queues are shifted from loading to unloading operations, reciprocally. Then, we solve an optimization model to define the minimal supplementary investment in order to meet the commercial goals of mining companies. This is done by choosing the best trackage configuration, equipment quantity and capacity and fleet sizing in 3 different production scenarios. The best values of the objective function were found by improving both loading and unloading equipment and increasing the number of trains.

When there is uncertainty in the value of parameters of the input random components of a stochastic simulation model, two-level nested simulation algorithms are used to estimate the expectation of performance variables of interest. In the outer level of the algorithm (n) observations are generated for the parameters, and in the inner level (m) observations of the simulation model are generated with the value of parameters fixed at the value generated in the outer level. In this article, we consider the case in which the observations at both levels of the algorithm are independent, showing how the variance of the observations can be decomposed into the sum of a parametric variance and a stochastic variance. Next, we derive central limit theorems that allow us to compute asymptotic confidence intervals to assess the accuracy of the simulation-based estimators for the point forecast and the variance components. Under this framework, we derive analytical expressions for the point forecast and the variance components of a Bayesian model to forecast sporadic demand; and we use these expressions to illustrate the validity of our theoretical results by performing simulation experiments using this forecast model.

Background: Simulation plays a crucial role in health studies, as it helps medical students apply their theoretical knowledge in real-life situations. Moulage is one of the techniques that helps in making simulation more realistic or high-fidelity. It uses special effects to emulate wounds for a better understanding of what the wound is like visually. Still, moulage is expensive, time-consuming, resource-intensive, and requires the training of staff, which is why we need to find low-cost substitutes for moulage materials. Method: When searching the database “PubMed” for the terms “Low-cost and Medical moulage”, we retrieved 222 studies, out of which when excluding results not related to low-cost, we obtained 62 studies, from which when removing studies that do not contain information regarding moulage, we found two papers, after referring to citations and cited articles of those papers, we ended up with six studies. Based on the selected articles and additional articles sourced from their reference list, a total of 11 studies were included in the review. Results: We understand that moulage is a technique that helps make simulations come alive, but the resources required to use it are at times, expensive, which is why we need to find methods to do low-cost moulage, and many studies address that it can be as simple as using homemade ingredients. Students from a previous study have talked about their opinions regarding the realistic component of moulage and whether if it is any different from other moulages. Most of the students agreed that the moulage ranked well in face and content validity. However, further innovations must be introduced in the field to be widely spread and lead to newer opportunities. Conclusion: Although the research done under moulage is limited, it is accepted that moulage is helpful for simulation-based studies and that low-cost moulage can help make medical studies a better experience for students studying it. Students have a favorable opinion on the realistic aspect of the low-cost moulage applied to them. Newer methods can be introduced to moulage, and it can be implemented in low-income countries.

Hydrothermal /super critical processes are important process to synthesize materials which are otherwise difficult to form under normal conditions. A mathematical model is developed using standard transport equations to calculate the time for heating of hydrothermal reactor and computer simulation of the model was carried out in SOLIDWORKS® to validate it. The materials used to form reactor vessel were stainless steel (outer body) and TEFLON (PFA) (inner vessel). It was shown that composite wall, its geometry, construction & properties greatly affect the time and pattern of heat transfer. The time calculated and pattern generated were found to be in good agreement with experimental values.

U-turns and left turns are sometimes forbidden even though it increases travel distances. The greater travel distances are sometimes outweighed by the improved movement through intersections due to there being fewer conflicting lanes of traffic. One can, further, forbid straight-throughs. Restricting a sufficient number of turns can make intersections free from crossing lanes of traffic (``zero traffic conflict,'' ``ZTC"), though there may still be merging lanes of traffic. It's possible to make \begin{it}all\end{it} intersections in a road \begin{it}network\end{it} ZTC. However, keeping all destinations accessible and travel distances moderate requires careful selection of allowed driving directions and turning directions. We demonstrate through numerical microscopic and macroscopic simulations that there are road networks and ranges of traffic loads for which, in comparison with conventional schemes, ZTC road network can carry approximately $50$\% more vehicular traffic without incurring gridlock.

At container terminals, many cargo handling processes are interconnected and take place in parallel. Within short time windows, many operational decisions need to be taken considering both time and equipment efficiency. During operation, many sources for disturbance exist. These are the reason why perfectly coordinated processes are possibly unraveled. An approach that considers disturbance factors while optimizing a given objective is simulation-based optimization. This study analyses simulation-based optimization as a procedure to simultaneously scale the number of utilized equipment and to adjust the choice and tuning of operational policies. The four meta-heuristics Tree-structured Parzen Estimator, Bayesian Optimization, Simulated Annealing, and Random Search guide the simulation-based optimization process. The results show that simulation-based optimization is suitable to identify the amount of required equipment and well-performing policies. Thereby, there is no clear ranking which of the meta-heuristics finds the best approximation of the optimum. The approximated optima suggest that pooling terminal trucks as well as a yard block assignment close to the quay crane is preferable. With an increasing number of quay cranes, the number of optimal terminal trucks for each quay crane decreases as well as the range of truck utilization within one experiment.

During the last decades, the production systems have developed different strategies to increase their competitiveness in the global market. In a manufacturing and services systems, Lean Manufacturing has been consolidated through the correct implementation of its tools. The present paper presents a case study developed in a Food Packer company where a Simulation Model was considered as an alternative to reduce the waste time generated by the poor distribution of operations and transportation areas for a product within the factory. As a matter of fact, the company has detected problems on the layout distribution that prevents to fulfill the market demand. In addition, the principal aim was to create a simulation model to test different hypothetical scenarios and alternative designs for the layout distribution without modifying its facilities. Moreover, the implemented methodology was based on classical models of simulation projects and a compendium of the manufacturing systems optimization by simulation process used during the last ten years. Also, a mathematic model supported by the Promodel ® simulation software was developed considering the company characteristics; along with the model development, it was possible to compare the production system performance from the percentage of used locations, the percentage of resources utilization, the number of finished products, and the level of Work in Process (WIP). Finally, the verification and validation stages were performed before running the scenarios in the real production area. The results generated by the implementation of the project represent an increase of 68% in the production capacity and a reduction of 5% in the WIP. In addition, both outcomes are associated with the resources management, which were reassigned to other production areas.

This study assesses the impact of incorporating an adaptive learning mechanism into an agent-based model (ABMS) simulating behavior on a university campus during the course of a pandemic outbreak, with a particular case on the COVID-19 pandemic. The aim is to reduce overcrowding and infections on campus through the use of Reinforcement Learning (RL). Our findings indicate that RL is a viable approach for effectively representing agents’ behavior within this context. The results reveal specific temporal patterns of overcrowding violations. While our study successfully mitigated campus crowding, it had limited influence on altering the course of the epidemic. This highlights the necessity for comprehensive epidemic control strategies that consider the role of individual decision-making influenced by adaptive learning, along with the implementation of targeted interventions. This research significantly contributes to our understanding of adaptive learning within complex systems and offers valuable insights for shaping future public health policies in similar community settings. Future research directions encompass exploring various parameter settings and updating representations of the disease’s natural history.

We present a new model formulation for a class of capacitated lot-sizing problem considering setup costs, product returns, and remanufacturing (CLSP-RM). We investigate a broad class of instances that fall into two groups, in the first group we can reformulate the problem with a relaxation and test whether the original problem is solvable. The relaxation gives near optimal solutions and the solution of this class does not give any difficulty to known solvers such as Cplex, Gurobi or Xpress. The second group of instances are of category NP and will be solved with a simple period-by-period simulation

This paper presents the common methods and corresponding drawbacks concerning nonlinear analysis of fluxgate excitation circuits and emphasizes the importance of nonlinear analysis for these circuits. With regard to the nonlinearity of the excitation circuit, this paper proposes the use of the core-measured hysteresis curve for mathematical analysis and the use of a nonlinear model that considers the coupling effect of the core and winding and influence of the historical magnetic field on the core for simulation analysis. The feasibility of mathematical calculations and simulation for the nonlinear study of fluxgate excitation circuit is verified via experiments. The results demonstrate that, in this regard, the simulation is better than a mathematical calculation. The simulation and experimental results of the excitation current and voltage waveforms under different excitation circuit parameters and structures are essentially consistent with each other, thereby verifying the effectiveness of the nonlinear excitation analysis method.

A rehabilitation technique for asphalt pavements with geosynthetic is the application of impregnated nonwoven geotextiles between deteriorated and new asphalt overlays. The performance investigation of impregnated geotextiles proves that they are enhancing in mechanical and hydraulic properties. Although, the installation process may cause severe impacts on these materials’ performance. During the installation, the geotextile suffers damage due to the traffic of high load vehicles, as compactors and pavers, and the friction with granular materials found under its layer or poured above it. This paper aims to investigate how the damage caused by granular materials on nonwoven geotextiles impregnated with different asphalt emulsions effect on their strength resistance and permittivity. From two types of nonwoven geotextiles: polypropylene and polyethylene terephthalate, the comparison uses geotextiles in three conditions: not impregnated, impregnated with asphalt emulsion of rapid setting, and impregnated with asphalt emulsion changed by an elastomeric polymer. Part of the samples followed the damage according to ISO 10722 procedure, placed between three different scenarios of granular materials, applying gravel, sand, and clay. After the damage process, the samples were submitted to mechanical and hydraulic properties evaluations.

We introduce a mission design for an interstellar expedition to nearby earth-like exoplanets, which our analysis determined to be Tau Ceti and Gliese 667C, at the time of analysis in 2013. We review the research problems in propulsion and AGI that must be addressed to launch an AI guided interstellar probe within 100 years. We propose a new semi-autonomous agent approach for intelligent control of the spacecraft. We introduce the concept of a semi-autonomous agent as having built-in safety guarantees that constrain operation. An autonomous agent case study is presented formulating the objective, constraints, AGI implementation of the agent based on Solomono's Alpha architecture, and adding specicity. We discuss the training required to reach human-level and trans-sapient levels of intelligence which corresponds to an entire crew of AI experts specialized in elds such as astrophysics, astromechanics, astrobiology, quantum physics, computer science, molecular biology, and so forth. We project the feasibility of the human-level AI technology based on empirical ndings in neuroscience, and nd that it should be feasible by 2030. We analyze Solomono's innity point hypothesis in light of Koomey's law about energy eciency of computing and nd that the trends in 2013 indicated an early singularity by 2035, which implies that we might encounter physical bottlenecks which will decelerate computing technology improvements signicantly. We recommend thus year 2040 for launching the probe by which date other required technologies will have been developed. We discuss the scenario of a virtual crew made of brain simulations, which is a bio-information based AI approach. We detail the subsystems of command and control, communication, scientic instrumentation, power, propulsion, navigation, and shielding. We propose a variation of ICAN-II/AIMStar propulsion which uses a positron source instead of anti-protons to initiate micro-fusion reactions. We combine the positron initiated fusion pulse propulsion scheme with a miniaturized version of the Daedelus fusion thruster obtaining high performance. We derive two mission proles one for fusion pulse propulsion, and the yet hypothetical Q-Thruster. Fusion thruster requires 132.2 years for Tau Ceti, and 233.2 years for Gliese 667C, while Q-Thruster takes only 42.3 years for Tau Ceti, and 62.5 years for Gliese 667C. We also discuss extended roles for intelligent interstellar probes such as self-reproduction via nanotechnology, refueling, construction, robotic bodies, and transmission of brain simulations.

Whether evaluating gridded population dataset estimates (e.g. WorldPop, LandScan) or household survey sample designs, a population census linked to residential locations are needed. Geolocated census microdata data, however, are almost never available and are thus best simulated. In this paper, we simulate a close-to-reality population of individuals nested in households geolocated to realistic building locations. Using the R simPop package and ArcGIS, multiple realizations of a geolocated synthetic population are derived from the Namibia 2011 census 20% microdata sample, Namibia census enumeration area boundaries, Namibia 2013 Demographic and Health Survey (DHS), and dozens of publicly available spatial datasets. Realistic household latitude-longitude coordinates are manually generated based on public satellite imagery. Simulated households are linked to latitude-longitude coordinates by identifying distinct household types with multivariate kmeans analysis, and modelling a probability surface for each household type using Random Forest machine learning methods. We simulate five realizations of a synthetic population in Namibia's Oshikoto region, including demographic, socioeconomic and outcome characteristics at the level of household, woman, and child. Comparison of variables in the synthetic population were made with 2011 census 20% sample and 2013 DHS data by primary sampling unit/enumeration area. We found that synthetic population variable distributions matched observed observations and followed expected spatial patterns. We outline a novel process to simulate a close-to-reality microdata census geolocated to realistic building locations in a low- or middle-income country setting to support spatial demographic research and survey methodological development while avoiding disclosure risk of individuals.

Blazars show rapid and high amplitude variability. In this work , Fermi daily light curve of 130 sources are analyzed, distribution of daily variability are compared with each other by using Kolmogorov-Smirnov (K-S) test. results show: 1)Some pairs of the distributions are similar; 2) In most cases, the distributions are not Gaussian.

In this work, we'll present the power spectra density, auto-correlation function, dentrended fluctuation analysis and multifractal spectrum are performed to the daily light curves of Blazars monitored by Fermi LAT. Some signs of power law are found.

Intersections within urban centers do not allow all citizens to move in a fluid manner. In this sense, this paper proposes a queuing network model based on Kendall's notation for the intersection of two urban streets (East 53rd Street and East 56th Street) in Panama City. A set of traffic lights operating under a fixed time scheme controls the vehicular flow at the intersection. The objective is to optimize the vehicular flow at the intersection by minimizing the waiting time of the vehicles using mathematical models, Linear Regressor Model, and simulations performed in MATLAB evaluating the waiting time experienced by the vehicles. Based on the results obtained, the optimal signal timing of the traffic lights is determined to minimize the waiting time for both streets.

The today competitive advantage of Ready-made garment industries depends on the ability to improve the efficiency and effectiveness of resource utilization. Ready-made garment industries have long historically adopted fewer technological and process advancement as compared to automotive, electronics and semiconductor industries. Simulation modeling of garment assembly line system has attracted a number of researchers as one way for insightful analysis of system behaviour and improving its performance. However, most of simulation studies have considered ill-defined experimental design which cannot fully explore the assembly line design alternatives and does not uncover the interaction effects of the input variables. Simulation metamodeling is an approach to assembly line design which has recently been of interest to so many researchers. However, its application in garment assembly line design has never been well explored. In this paper, simulation metamodeling of trouser assembly line with 72 operations has been demonstrated. The linear regression metamodel technique with resolution-V design was used. The effects of five factors: bundle size, job release policy, task assignment pattern, machine number and helper number on the production throughput of the trouser assembly line were studied. The increase of 28.63% of the production throughput was achieved for the best factors’ setting of the metamodel.

Given the problem of climate change caused by fossil fuels, there is a need to seek efficient alternative energies that have a lower impact on the environment and are obtained from renewable resources. Biomass gasification technology is attracting constant interest in sustainable energy research as an alternative to traditional combustion technology. Its numerous advantages include the availability of raw materials, reduction in harmful emission streams, performance, and costs. In gasification, thermochemical conversion of the raw material is carried out, obtaining a gaseous product of great interest known as synthesis gas. As this is a growing topic within the global energy framework, it is necessary to achieve the maturity of this technology by working on its weaknesses, mainly in terms of efficiency. The objective of this project was to study the hydrogen production process from the simulation of glucose gasification as a biomass model compound through a static model and a dynamic model, in order to determine the maximum concentration of the resulting components in each model studied. Since glucose is the most abundant component in biomass, it was used as a composite model, these models were built, and the basis for the adaptability of subsequent studies of optimization present one was laid. A H_2:CO ratio of 2.2 and molar fluxes were obtained for H_2,〖CO,CO〗_(2,) 〖CH〗_4 and H_2 O as would generally occur in an organic matter gasification process.

This paper starts with hypothesis (and presents some evidence) that anxiety in migrants is sufficiently important to be modelled. It presents a small (and very incomplete) review of emotion modelling in literature. It asks the question of how to translate these into agent-based modelling, and whether this can be orthogonal to specific modelling of goals and capabilities of agents. This short paper is offered as a motivator for discussion, rather than a discussion of results.

This study aims to understand the contents of debriefing performance in simulation education and its results by comprehensively examining the learning performance of the education ac-cording to the difference in the debriefing methods employed in domestic and overseas nursing simulation training. This is a literature review conducted to identify the effect of debriefing of simulation nursing practice education. The existing literature was found in electronic databases using Pubmed, Embase, MEDLINE complete, PsycINFO, Web of Science, CINAHL, the Cochrane Library, KoreaMed, National Discovery for Science Leaders, and Research Information Sharing Service and the key words were “nurse,” “nursing student,” “simulation,” “simulator,” “stand-ardized patient,” “debriefing.” Finally, 32 studies were analyzed. All the studies were conducted from 2012 to 2021. A total of 11 RCT, 17 quasi-experimental studies, 3 mixed method studies and 1 pilot study were identified. The debriefing process used media, structured questionnaires, and a method of teaching or peer-led debriefing. The outcome variables that were statistically significant were skill, performance, knowledge, problem-solving competency, critical thinking disposition, clinical judgement, self-confidence, satisfaction, and debriefing quality evaluation. It is necessary to educate the debriefers who are responsible for strategy development and meeting effective debriefing goals.

The aim of this paper is to examine the beneficial impact of feedback information in the dynamics of production-inventory control systems. Two production-inventory control system models are analyzed: APIOBPCS and 2APIOBPCS models. The simulation-based experiment designs were conducted by using the state-space equations of the two models. The bullwhip effect as measured by the variance ratio between the order rate and the consumption rate, and inventory responsiveness as measured by the Integral of Absolute Error between the actual and the target levels of inventory, are two metrics used to evaluate the performance of the production-inventory control system in response to a random customer demand. To ensure that both models work under optimal performance, multi-objective particle swarm optimization (MOPSO) is employed to address the problem of tuning the controller’s parameters. The simulation results show the 2APIOBPCS model outperforms the APIOBPCS model at achieving the desired bullwhip effect and being able to provide better inventory responsiveness. The improvement in the inventory responsiveness becomes more significant when the system operates under mismatched lead time and/or an initial condition.

Welded structures are subjected to internal residual stress after manufacturing that may affect the structural strength and normally are associated with an increase on initial geometrical imperfections. This study presents a simplified method to generate an adequate representation of residual stresses on Finite Element models for structural analysis of thin-walled structures and other applications. The results obtained shown that the methodology proposed to introduce residual stresses is simple, accurate and efficient on the modulation of post-welding stresses and their pattern, thus it may be used for simulation of the thermal process.

This publicly available simulation analysis compares baseline construction options versus sustainable options and evaluates both break-even costs as well as environmental effects. The simulation (https://rminator.shinyapps.io/sustain4/) provides users with comparative estimates based upon existing research on costs. This is the first simulation of its type that quantifies multiple sustainable construction options, associated break-even points, and environmental considerations for public use. Results estimate that a 100% solar solution for the baseline 3,000 square foot / 279 square meter house with 2 occupants results in a break-even of 9 years. The simulation includes options for rainwater harvesting or wells, Icynene foam, engineered lumber, Energy Star windows and doors, low flow water fixtures, aerobic / non-aerobic waste treatment or municipal services, and many other options. This is the first simulation of its type to provide publicly available sustainable construction analysis based on research, and it illustrates that sustainable construction might be both green for the environment and green for the pocketbook.

Several factors influence traffic congestion and overall traffic dynamics. Simulation modeling has been utilized to understand the traffic performance parameters during traffic congestions. This paper focuses on driver behavior of route selection by differentiating three distinguishable decisions, which are shortest distance routing, shortest time routing and less crowded road routing. This research generated 864 different scenarios to capture various traffic dynamics under collective driving behavior of route selection. Factors such as vehicle arrival rate, behaviors at system boundary and traffic light phasing were considered. The simulation results revealed that shortest time routing scenario offered the best solution considering all forms of interactions among the factors. Overall, this routing behavior reduces traffic wait time and total time (by 69.5% and 65.72%) compared to shortest distance routing.

This article aims to serve as a guide for the construction of supply chain simulation models designed with a lean approach, using Promodel software. To achieve this, a supply chain was designed for a fictitious company located in the City of Celaya, Guanajuato and a set of suppliers located in different cities within the same State. It was used as a google tool to define the distances between each of the companies. As a final result, a representative model of a supply chain was obtained, as well as a methodology that allows the construction of lean supply chains regardless of the number of companies that comprise it. The effect of the variability in the delivery times between suppliers was incorporated into the simulation model, as well as an equation that calculates the pollution emissions of the vehicles that integrate the network that moves the products between the companies. With this work it is possible to represent networks of supply chains of real world companies, where the variability and contamination factor is included, to facilitate the decision making regarding the number of vehicles, inventory levels, quantities to be shipped, frequency in the shipments, etc. with the purpose of contaminating as little as possible and at the same time preventing interruptions in the supply chain using the least amount of resources possible.

Project logistics is one of the specific logistics operations. Compared to other logistics operations, it needs more efficient planning and engineering applications in each operational process. On the other hand, each project logistics operation can be defined as tailor-made operations, since it has no similarity with other operations. Consequently, each project logistics operation should be planned and carried out according to its own conditions and parameters. This study focuses on the simulation of project logistics operations under the light of computerized applications from start to finish of the logistics operation. In this study, transportation operations of 600 tons of autoclave from the Petkim port to the Gördes building site were selected as a case study.

An empirical model is presented for estimating discharge on the Ubombo Sugar Limited (USL) main gravity canal to enhance bulk water management and water use efficiency. It uses stage readings obtained from measuring flumes A, B, C, and UPS to simulate discharge. The rationale for the development of the mathematical flow simulation model is the significance of the UPS flume as it measures readings that influence the daily operations of the farm, and the experiences with the ultrasonic flow meter installed in the flume. The model also provides a first for the simulation of accurate flow rates for flumes A, B, and C. A spreadsheet program that enables express prediction of canal flow rates was developed to influence timely implementation of these water management decisions. Calibrations demonstrated that the model is capable of predicting discharge at high accuracy (p>95%), and can be reliably used as a decision support tool for bulk water management. It can also be expanded to include other water measuring structures along Canal 1 and Canal 2, as well as the development of a stand-alone water management application for desktop and mobile computers.

The paper proposed a modification of the GeoSER(D) model previously developed by us by detailing the age structure of the population, personal schedule on weekdays and working days, and individual health characteristics of the agents, this made it possible to build a more realistic model of the functioning of the city and its residents. The developed model made it possible to simulate the spread of 3 types of the strain of the COVID-19 virus, and to analyze the adequacy of this model in the case of unhindered spread of the virus among city residents. The paper showed that SARS COV 2 spreads mainly from contacts in workplaces and transport, and schoolchildren and preschool children are the consequence, not the initiator of the epidemic. Fluctuations in the dynamics of various indicators of the spread of SARS COV 2 associated with the difference in the daily schedule on weekdays and weekends. It has been shown that people's daily schedules strongly influence the spread of SARS COV 2. For the more contagious "rapid" strains of SARS COV 2 (omicron), immunocompetent people become a significant source of infection. For the less contagious "slow strains" (alpha) of SARS COV 2, the most active source of infection is immunocompromised individuals (pregnant women). The more contagious – "fast" strain of the SARS COV 2 virus (omicron) spreads faster in public transport. For less contagious – "slow" strains of the virus (alpha), the greatest infection occurs due to work and educational contacts.

This paper shows that by applying the Nyquist-Shannon sampling theorem, the spatial and temporal resolution of a simulation can be no more than half the resolution of the simulating reality. This has significant implications for not only the values of the observables in the simulation but also its physical laws. This progressive halving of nested simulations coupled with the minimum resolution compatible with the production of a simulation also sets a limit to the nestedness of a lineage of simulations (it is by no means infinite). The limit of nestedness is then used to calculate the probability that we are living in a simulation assuming a single base reality. This will be shown to be significantly lower than popular expectation. A Kardashev-like scale, with three variants, is also developed to gauge the technological advancement of a civilization in relation to the extent to which it can extract information from space and time.

The article presents the method of identification of dynamic models for different flight states of a rotary-wing UAV. Experimental flights were conducted to obtain data necessary for the identification process. Such models can later be implemented in simulations to represent the behavior of real-life objects. Simulation of UAV swarms is the first stage of developing a swarm system, where prototyping with physical models is problematic. Therefore, obtaining accurate models is crucial for the simulation process to be reliable. Also, verification of obtained models was performed to make sure that they were identified correctly. In particular, the presented method was proven effective and successfully used in some applications.

Deciding when to replace dairy bulls presents a complex challenge for artificial insemination (AI) companies. These decisions encompass multiple factors, including a bull's age, predicted semen production, and estimated genetic merit. This study's purpose was to provide a practical, objective tool to assist in these decisions. We utilized a Markov Chain model to calculate the economic valuation of dairy bulls, incorporating key factors such as housing costs, collection and marketing expenses, and the bull's probable tenure in the herd. Data from a leading AI company were used to establish baseline values. The model further compared a bull's net present value to that of a potential young replacement, establishing a relative valuation (BullVal$). The range of BullVal$ observed spanned from -$316,748 to $497,710. Interestingly, the model recommended culling for 49% of the bulls based on negative BullVal$. It was found that a bull's net present value was primarily influenced by market allocation and pricing, coupled with the interaction of semen production and genetic merit. This study offers a robust, data-driven model to guide bull replacement decisions in AI companies. Key determinants of a bull's valuation included market dynamics, semen production rates, and genetic merit.

In this study, the Bohler K 190 steel was used. The steel was manufactured by the powder metallurgy (PM) process. The boronizing process was carried out in the range of 1173 to 1323 K, for 1-10 h. The samples were boronized in solid medium, called the Durborid powder mixture. For the microstructural observations, the scanning electron microscopy was utilized for determining the morphology of interfaces and measuring the layers’ thicknesses. The phase composition of boride layers was also determined with X-ray diffraction analysis. To investigate the redistribution of chemical elements redistribution during the boronizing process, the EDS mapping and EDS point analysis were used. The boride layers were constituted by FeB and Fe2B phases except for 1173 K for 1 h. The values of Vickers microhardness of Fe2B, FeB and transition zone were estimated. Finally, to assess the boron activation energies in FeB and Fe2B, the so-called integral method was applied and the results in terms of activation energies were confronted with the literature data.

The annual energy matrix has been changing in the last years because of the necessity of less dependence on fossil fuels, which are running out on the planet. Therefore, a study was started to simulate the most efficient production of H2 through COMSOL Multiphysics®, as it is a gas that in the future will be essential to supply the world's energy necessities, due to its easy to get and insert in piped gas pipes. From this study, we were able to present an optimization of parameters that presents good indications of how to obtain efficient hydrogen production in an idealized reactor.

The current theories of consciousness do not address the two major problems:What is the solution to the hard problem of consciousness or What is the experience of self-existence? and How is conscious perception computed? We address these questions using our hypothesized theory:The Self Simulation theory and propose a model of computation of consciousness.The components of the model are an interconnected network of auxiliary processors or Auxiliary Neural Networks(AN) which receives input from the external sensory modalities,computes a representation of the information and relays it to the NCC(Neural Correlates of Consciousness), the NCC – a processing unit which can be neuro anatomically distributed in location but computationally connected to each other and to the Auxiliary Networks,and a working memory which the NCC references for further computation of information.Computation of conscious perception is achieved via the decoding of the content of the memory by the NCC.The self simulation theory accounts not only for the various phenomenal experiences but also experimentation paradigms conducted in the past.

Although train simulation research is vast, most available network simulators do not track the instantaneous movements and interactions of multiple trains for the computation of energy/fuel consumption. In this paper, we introduce the NeTrainSim simulator for heavy long-haul freight trains on a network of multiple intersecting tracks. Trains are modeled as a series of moving mass points (each car/locomotive is modeled as a point mass) while ensuring safe following distances between them. The simulator considers the motion of the train as a whole and neglects the relative movements between the train cars/locomotives. Furthermore, the powers of the different locomotives are transferred to the first locomotive as such a simplification result in a reduced simulation time without impacting the accuracy of energy consumption estimates. While the different tractive forces are combined, the resistive forces are calculated at their corresponding locations. The output files of the simulator contain pertaining information to the train trajectories and the instantaneous energy consumption levels. A summary file is also provided with the total energy consumed for the full trip and the entire network of trains. Two case studies are conducted to demonstrate the performance of the simulator. The first case study validates the model by comparing the output of NeTrainSim to empirical trajectory data using a basic single-train network. The results confirm that the simulated trajectory is precise enough to estimate the electric energy consumption of the train. The second case study demonstrates the train-following model considering six trains following each other. The results showcase the model’s ability in relation to maintaining safe-following distances between successive trains. Finally, the NeTrainSim is demonstrated to be scalable with computational times of O(n) for less than 50 trains (n) and O(n²) for higher number of trains.

The oncogenic potential of high-risk HPVs is focused on producing the E6 and E7 oncoproteins responsible for disrupting the control of the cell cycle. Epidemiological studies propose the presence of the N29S and H51N variants of the HPV16 E7 protein as a significant association with cervical cancer. It has been suggested that changes in the amino acid sequence of E7 variants may affect the oncoprotein 3D structure; however, this remains unknown. Analysis of the structural differences of the HPV16 E7 protein and its variants (N29S and H51N) was performed through homology modeling and structural refinement by molecular dynamics simulation. We propose for the first time a 3D structure of the E7 reference protein and two of its variants (N29S and H51N) and conclude that the mutations induced by the variants in N29S and H51N have a significant influence on the 3D structure of the E7 protein of HPV16, which could be related to the oncogenic capacity of this protein.

Metallic glass matrix composites are unique new materials which have superior mechanical properties as compared to existing conventional materials. Owing to this, they are potential candidates for various future structural applications. However, they suffer from disadvantages of brittleness, poor ductility and little or no toughness and they manifest catastrophic failure on application of force. Their behavior is dubious and require extensive experimentation to draw conclusive results. In present study, which is continuation of previous study by author, an effort has been made to overcome this pitfall by simulation. A quantitative mathematical model based on KGT theory has been developed to describe nucleation and growth of crystalline phase dendrites in glassy matrix during solidification. It yields information about numerical parameters to understand the behavior of each individual element in a phase in multicomponent sluggish slurry and their effect on final microstructural evolution. Model is programmed and simulated in MATLAB®. Its validation is done by comparison with identical curves reported in literature previously for similar alloys. Results indicate that effect of incorporating all heat transfer coefficients at macroscopic level and diffusion coefficients at microscopic level play a vital role in refining the model and bringing it closer to actual experimental observations. Two types of hypoeutectic and eutectic systems namely Zr₆₅Cu₁₅Al₁₀Ni₁₀ and Zr_47.5Cu_45.5Al₅Co₂ respectively were studied. Simulation results were found to be in good agreement with prior simulated and experimental values

Susceptible, infective, recovered, and hospitalized/isolated individuals are placed on the cells of a nxn square lattice, where each cell is occupied by a single individual or is vacant. At discrete time units (typically one day each) all susceptibles and infectives execute a random movement and when a coincidence of the two types occurs the susceptible is converted to infective status according to some probability. Infectives are labelled by the number of days since originally infected. At each time increment the age label of the infectives is increased by one unit. When the label reaches a number like 15 or 20 days the susceptibles recover with some probability or become isolated/hospitalized. Upon reaching some age the latter types either recover or die. Probabilities for the movements and conversions from one status to another are implemented by random numbergeneration. Simulations were carried out to investigate the effect of several probability and age parameters, the size of population (proportional to nxn) and density (related to fraction of occupied cells), and the size of the movements. Mid-term gradual conversion of susceptibles to isolated was explored as intervention policy.

The novel Coronavirus (COVID-19) is spreading and has caused a large-scale infection in China since December 2019. Thefirst infected person was declared on March 18, 2020 in Djibouti. This has led to a signicant impact on the lives and economy in Djibouti and other countries. In this study, we propose a double compartment stochastic model which describes the evolution of the infection rate and the evolution of the number of infected in the period from May 20 to June 23, 2020. We will also propose the evolution of people infected in two states, recovered and deceased.

Molecular dynamics simulations were carried out to investigate the atomic structure of a model Cu64Zr36 bulk metallic glass (BMG). It is found that the amount of icosahedral content of the system is significantly increased in a well relaxed structure. While we considered four connection types of vertex-, edge-, face-, and volume-sharing, the huge cluster in the relaxed samples mainly involve volume-type connection and exhibits a remarkable athermal plasticity that great stiffness and great yield strength compared to the as-quenched samples. In addition, the bond-angle distribution of annealed sample shows sharp peaks at specific bond angles which is an evidence of crystallized Laves-phase formed by icosahedral atoms, however the peaks are to be broaden after loading, which indicates decreasing amount of icosahedral content and their shape distortion. These results suggest that icosahedral content in a bulk metallic glasses plays a key role to determine the mechanical properties such as rigidity and maximum stress carrying capacity.

The present studies deliver the computational investigations of a 10 MW turbine with a diameter of 205.8 m developed within the framework of the AVATAR (Advanced Aerodynamic Tools for Large Rotors) project. The simulations were carried out using two methods with different fidelity levels, namely the computational fluid dynamics (CFD) and blade element and momentum (BEM) approaches. For this purpose, a new BEM code namely B-GO was developed employing several correction terms and three different polar and spatial interpolation options. Several flow conditions were considered in the simulations, ranging from the design condition to the off-design condition where massive flow separation takes place, challenging the validity of the BEM approach. An excellent agreement is obtained between the BEM computations and the 3D CFD results for all blade regions, even when massive flow separation occurs on the blade inboard area. The results demonstrate that the selection of the polar data can influence the accuracy of the BEM results significantly, where the 3D polar datasets extracted from the CFD simulations are considered the best. The BEM prediction depends on the interpolation order and the blade segment discretization.

Network Simulators is typically used to study services and applications in complex scenarios due to the infeasibility of deploying real testbeds. Many problems can be solved by using network simulators such as NS-3. With this in mind, the aim of this article is to introduce new NS-3 users through detailed information. It is sometimes difficult to handle by new users the traditional manuals developed by NS-3 project official website. In this article, NS-3 for communication network and Eclipse Integrated Development Environment (IDE) for powerful programming language are integrated step-by-step, explaining the main features of these open source software packages and concluding with an example simulation. Our effort is to make it easy for a beginner to be part of the NS-3 research community and to maintain an open environment of knowledge.

In this report we have discussed the important role of molecular modeling, especially the use of the molecular dynamics method, in investigating transport processes in nanoporous materials such as membranes. With the availability of high performance computers, molecular modeling can now be used to study rather complex systems at a fraction of the cost or time requirements of experimental studies. Molecular modeling techniques have the advantage of being able to access spatial and temporal resolution which are difficult to reach in experimental studies. For example, sub-Angstrom level spatial resolution is very accessible as is sub-femtosecond temporal resolution. Due to these advantages, simulation can play two important roles: Firstly because of the increased spatial and temporal resolution, it can help understand phenomena not well understood. As an example, we discuss the study of reverse osmosis processes. Before simulations were used it was thought the separation of water from salt was purely a coulombic phenomenon. However, by applying molecular simulation techniques, it was clearly demonstrated that the solvation of ions made the separation in effect a steric separation and it was the flux which was strongly affected by the coulombic interactions between water and the membrane surface. Additionally, because of their relatively low cost and quick turnaround (by using multiple processor systems now increasingly available) simulations can be a useful screening tool to identify membranes for a potential application. To this end, we have described our studies in determining the most suitable zeolite membrane for redox flow battery applications. As computing facilities become more widely available and new computational methods are developed, we believe molecular modeling will become a key tool in the study of transport processes in nanoporous materials.

MCrAlX (M: Ni or Co or both, X: minor elements) coatings have been widely used to protect hot components in gas turbines against oxidation and hot corrosion at high temperatures. Understanding the influence of the X-elements on oxidation behaviour is important in the design of durable MCrAlX coatings. In this study, NiCoCrAlX coatings doped with Y+Ru and Ce, respectively, were deposited on Inconel-792 substrate by HVOF. The samples were subjected to isothermal oxidation test in laboratory air at 9000, 1000, 1100 ºC and cyclic oxidation test between 100 ºC and 1100 ºC with 1 hour dwell time at 1100 ºC. It was observed that the coating with Ce shows a much higher oxidation rate than the coating with Y+Ru under both isothermal and cyclic oxidation tests. Besides, β-depletion due to interdiffusion between coating and substrate was significantly lower with Ru addition. Simulations results using both a moving phase boundary model and an established oxidation-diffusion model show that Ru stabilize β grains which reduces β-depletion of coating due to substrate interdiffusion. This paper presents a comprehensive study of the influence of Ce and Ru on oxidation behaviour including investigation of the microstructure evolution influenced by oxidation time at coating surface and coating-substrate interface combining experiment and simulation results.

In the present paper, laminar forced convection nanofluid flows in a uniformly heated horizontal tube were revisited by direct numerical simulations. Single and two-phase models were employed with constant and temperature-dependent properties. Comparisons with experimental data showed that the mixture model performs better than the single-phase model in the all cases studied. Temperature-dependent fluid properties also resulted in a better prediction of the thermal field. A particular attention was paid to the grid arrangement. The two-phase model was used then confidently to investigate the influence of the nanoparticle size on the heat and fluid flow with a particular emphasis on the sedimentation process. Four nanoparticle diameters were considered: 10, 42, 100 and 200 nm for both copper-water and alumina/water nanofluids. For the largest diameter dnp = 200 nm, the Cu nanoparticles were more sedimented by around 80 %, while the Al₂O₃ nanoparticles sedimented only by 2.5 %. Besides, it was found that increasing the Reynolds number improved the heat transfer rate, while it decreased the friction factor allowing the nanoparticles to stay more dispersed in the base fluid. The effect of nanoparticle type on the heat transfer coefficient was also investigated for six different water-based nanofluids. Results showed that the Cu-water nanofluid achieved the highest heat transfer coefficient, followed by C, Al₂O₃, CuO, TiO₂, and SiO₂, respectively. All results were presented and discussed for four different values of the concentration in nanoparticles, namely φ = 0, 0.6, 1 and 1.6%. Empirical correlations for the friction coefficient and the average Nusselt number were also provided summarizing all the presented results.

In systems biology, biological phenomena are often modeled by ODE and distributed in the de facto standard file format SBML. The primary analyses performed with such models are dynamic simulation, steady-state analysis, and parameter estimation. These methodologies are mathematically formalized, and libraries for such analyses have been published. Several tools exist to create, simulate, or visualize models encoded in SBML. However, setting up and establishing analysis environments is a crucial hurdle for non-modelers. Therefore, easy access to perform fundamental analyses of ODE models is a significant challenge. We developed SBMLWebApp, a web-based service to execute SBML-based simulations, steady-state analysis, and parameter estimation directly in the browser without the need for any setup or prior knowledge to address this issue. SBMLWebApp visualizes the result and numerical table of each analysis and provides a download of the results. SBMLWebApp allows users to select and analyze SBML models directly from the BioModels Database. Taken together, SBMLWebApp provides barrier-free access to an SBML analysis environment for simulation, steady-state analysis, and parameter estimation for SBML models. SBMLWebApp is implemented in Java™ based on an Apache Tomcat® web server using COPASI, the SBSCL, and LibSBMLSim as simulation engines. SBMLWebApp is licensed under MIT with source code available from https://github.com/TakahiroYamada/SBMLWebApp. The program runs online at http://simulate-biology.org.

A general procedure is described, to generate material parameter sets to simulate fire propagation in horizontal cable tray installations. Cone Calorimeter test data is processed in an inverse modelling approach. Here, parameter sets are generated procedurally and serve as input for simulations conducted with the Fire Dynamics Simulator (FDS). The simulation responses are compared with the experimental data and ranked based on their fitness. The best fitness was found for a test condition of \SI{50}{\kilo\watt\per\meter^2}. Low flux conditions \SI{25}{\kilo\watt\per\meter^2} and less exhibited difficulties to be simulated accurately. As a validation step, the best parameter sets are then utilised to simulate fire propagation within a horizontal cable tray installation and are compared with experimental data. It is important to note, the inverse modelling process is focused on the Cone Calorimeter and not aware of the actual validation step. Despite this handicap, the general features in the fire development can be reproduced, however not exact. The fire in the tray simulation extinguishes earlier and the total energy release is slightly higher as compared to the experiment. The responses of the material parameter sets are briefly compared with a selection of state of the art procedures.

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

Gas and power networks are tightly coupled and interact with each other due to physically interconnected facilities. In an integrated gas and power network, a contingency observed in one system may cause iterative cascading failures, resulting in network wide disruptions. Therefore, understanding the impacts of the interactions in both systems is crucial for governments, system operators, regulators and operational planners, particularly, to ensure security of supply for the overall energy system. Although simulation has been widely used in the assessment of gas systems as well as power systems, there is a significant gap in simulation models that are able to address the coupling of both systems. In this paper, a simulation framework that models and simulates the gas and power network in an integrated manner is proposed. The framework consist of a transient model for the gas system and a steady state model for the power system based on AC-Optimal Power Flow. The gas and power system model are coupled through an interface which uses the coupling equations to establish the data exchange and coordination between the individual models. The bidirectional interlink between both systems considered in this studies are the fuel gas offtake of gas fired power plants for power generation and the power supply to LNG terminals and electric drivers installed in gas compressor stations and underground gas storage facilities. The simulation framework is implemented into an innovative simulation tool named SAInt (Scenario Analysis Interface for Energy Systems) and the capabilities of the tool are demonstrated by performing a contingency analysis for a real world example. Results indicate how a disruption triggered in one system propagates to the other system and affects the operation of critical facilities. In addition, the studies show the importance of using transient gas models for security of supply studies instead of successions of steady state models, where the time evolution of the line pack is not captured correctly.

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

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

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

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

The heritage of ancient buildings is an important part of the world's history and culture, which has an extremely rich historical-cultural value and artistic research value. Beijing has a large number of palace ancient buildings, and because of the age of their construction, many of them have problems of varying degrees of peeling and mold on the inner surfaces of the envelope. To solve the problems of the damp and moldy interior of palace buildings, a mathematical model of indoor heat and moisture transfer was established based on a wooden palace ancient building in Beijing. Through the indoor mold distribution validation model, the effects of outdoor humidity, soil moisture, wall humidity, and other factors on the indoor heat and moisture transfer of ancient buildings were simulated and analyzed by using the control variables method. The results showed that the molds were distributed at the indoor corners and floors, and the simulation of indoor humidity match the measured humidity. Thus, the simulation results were consistent with the actual situation. The variable trend of the relative humidity of the indoor environment with the outdoor humidity is inconsistent from plane to plane, i.e. it increases or remains constant with the increase of the outdoor humidity. The indoor ambient relative humidity increased with increasing the wall humidity. And the indoor average temperature is 23.3 ℃ and indoor relative humidity ranged between 90.9 % to 92.44 %. Soil moisture and wall humidity were the main factors affecting the indoor environmental relative humidity.

Copper indium gallium diselenide, Cu(In,Ga)Se2, thin-film of about 1.2 μm has been deposited on Mo coated soda lime glass by thermal co-evaporation of Cu, In, Ga, and Se sources. The thin film CIGS was characterized by energy dispersive spectroscopy (EDS) and identified the elemental composition of Cu, In, Ga and Se in the film. A CIGS device was completed by the successive deposition of multiple layers; SLG/Mo/CIGS/CdS/ZnO/ITO which yielded the efficiency of 11%. External spectroscopic ellipsometry (ex-situ SE) was performed on the completed device and the device analysis was performed. Starting with the parameterized complex dielectric functions of the individual component layers, SE analysis was performed using a step-wise procedure that ranks the fitting parameters according to their ability to reduce the mean square error (MSE) of the fit. The resulting layer thicknesses and dielectric functions were used to simulate the external quantum efficiency (EQE) of the device assuming complete active layer collection. Electronic losses were identified by comparison of simulated EQE with the measured EQE. The ultimate goal of this work is the optimization of narrow band-gap CIGS-related solar cells for the bottom layer in tandem devices.

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

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

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

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

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

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

ZnO was synthesized by Sol gel method using zinc nitrate as precursor at different calcination temperatures. Nucleation of ZnO crystallites and their growth with rise in temperature was observed. Exciton bands and lattice imperfections affected the absorption spectra. The decrease in band gap with temperature was due to the formation of defect energy levels. Phonon assisted non-radiative transitions caused broadening of the peaks. The possibility of tuning the band gap of ZnO by changing the temperature was explored. Simulation studies showed transition to single phase with rise in temperature.

There is increasing interest in automating train operations of mainline services, e.g. to increase network capacity. Automatic train operation (ATO) is already achieved by several pilot projects, but not implemented on a large scale. Before the general introduction of new or adapted technologies can have a transformative effect on the operation of such a complex system as train operation on mainlines, they have to pass functional, interoperability and performance tests. A virtual preliminary analysis is one way to ensure a smooth as well as safe introduction and implementation. This paper aims to present an approach that applies to the performance testing of ATO systems. Therefore, methods and test standards for technologies enabling automatic operation in other transport sectors are reviewed. The main findings have been adapted, transformed and combined to be used as a general strategy for virtual performance testing in the railway sector. Specifically, universal performance indicators, namely punctuality, accuracy, energy consumption, safety and comfort, are presented. A layer model for scenario description is adapted from the automotive sector, as well as the definition of different scenario types. Lastly, factors that can influence the performance of an ATO algorithm are identified. To demonstrate the developed approach, a straightforward investigation of a case study is conducted using a microscopic train simulator in combination with an ATO algorithm.

A multiscale modeling concept for numerical simulation of multiphysics turbulent flow utilizing map-based advection is described. The approach is outlined with emphasis on its theoretical foundations and physical interpretations in order to establish the context for subsequent presentation of the associated numerical algorithms and the results of validation studies. The model formulation is a synthesis of existing methods, modified and extended in order to obtain a qualitatively new capability. The salient feature of the approach is that time advancement of the flow is fully resolved both spatially and temporally, albeit with modeled advancement processes restricted to one spatial dimension. This one-dimensional advancement is the basis of a bottom-up modeling approach in which three-dimensional space is discretized into under-resolved mesh cells, each of which contains an instantiation of the modeled one-dimensional advancement. Filtering is done only to provide inputs to a pressure correction that enforces continuity and to obtain mesh-scale-filtered outputs if desired. The one-dimensional advancement, the pressure correction, and coupling of one-dimensional instantiations using a Lagrangian implementation of mesh-resolved volume fluxes is sufficient to advance the three-dimensional flow without time advancing coarse-grained equations, a feature that motivates the designation of the approach as autonomous microscale evolution (AME). In this sense, the one-dimensional treatment is not a closure because there are no unclosed terms to evaluate. However, the approach is additionally suitable for use as a subgrid-scale closure of existing large-eddy-simulation methods. The potential capabilities and limitations of both of these implementations of the approach are assessed conceptually and with reference to demonstrated capabilities of related methods.

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

For better understanding the corrosion and corrosion products behavior in the primary circuit of lead-bismuth eutectic (LBE) coolant reactor, the concentration distribution of soluble impurities and the transport of solid particles are investigated through finite-element method. An axisymmetric model of the primary circuit of LBE reactor was constructed to accelerate the calculation the thermal hydraulic filed of circuit. The saturation concentration of solute Fe, Cr and Ni in LBE coolant are identified through the equilibrium of their oxides and PbO. And the very different saturation concentrations of Fe/Cr/Ni in LBE will lead to significant element selective corrosion. The migration of solid oxides particles in the primary circuit is also investigated by the Euler-Lagrange tracing model. The simulation shows that driving force for the movement of particles >100 μm is buoyancy, which lets particles float on a free surface, while particles <10 μm tend to suspend in coolant. However, the behavior of particles also depends on the formation position, the particles formed above the core have the high possibility of re-entering in the core.

The once-held wisdom of the supreme efficiency of one-way streets has been gradually sup-planted by the perceived sustainability of two-way streets in the design of livable cities that prioritizes the safety of pedestrians and thriving of local businesses. However, it is rarely dis-cussed on whether one-way street conversions have truly improved the long-term traffic effi-ciencies on urban street networks, as conflating socioeconomic factors such as vehicular popula-tion growth and induced travel demand may render empirical analysis inconclusive. In this study, microscopic traffic simulations implemented on SUMO platform was performed to ana-lyze the effect of street conversion in Downtown Brickfields, Kuala Lumpur. This approach can control and standardize travel demand in both one-way and two-way street networks, and would therefore give a fairer evaluation by precluding all socioeconomic factors. It was found that one-way streets do not necessarily improve the traffic efficiency of the network, as it is very dependent on the traffic scenario evolution over time. One-way streets perform better at the on-set of traffic congestion due to its higher capacity, but on average, the 4-fold longer travel times that made it harder to clear traffic by getting vehicles to their destinations compared to two-way streets. As time progresses, congestion in one-way streets may become twice as worse compared to two-way streets. This study may contribute to a more holistic assessment of traffic circulation plan designed for smart and livable cities

The study of the influence of the nanoparticle volume fraction and aspect ratio of microchannels on the fluid flow and heat transfer characteristics of nanofluids in microchannels is important in the optimal design of heat dissipation systems with high heat flux. In this work, the computational fluid dynamics method was adopted to simulate the flow and heat transfer characteristics of two types of water–Al2O3 nanofluids with two different volume fractions and five types of microchannel heat sinks with different aspect ratios. Results showed that increasing the nanoparticle volume fraction reduced the average temperature of the liquid–solid heat transfer surface and thereby improved the heat transfer capacity of the nanofluids. Meanwhile, the increase of the nanoparticle volume fraction led to a considerable increase in the pumping power of the system. Changing the aspect ratio of the microchannel effectively improved the heat transfer capacity of the heat sink. Moreover, increasing the aspect ratio effectively reduced the average temperature of the heating surface of the heat sink without significantly increasing the flow resistance loss. When the aspect ratio exceeded 30, the heat transfer coefficient did not increase with the increase of the aspect ratio. The results of this work may offer guiding significance for the optimal design of high heat flux microchannel heat sinks.

There is a case about a system comprising two queues of M/M(a)/1/K with a due date with FCFS service policy in each queue. Using the methods of simulation and mathematical analysis, the solution diagrams were illustrated for the fixed due date Ɵ=1 second at the phase of due date up to the commencement of the service, limited capacity K₁=5 and K₂=4, for both scenarios of different service management rate resulted. For the analytical solution, first, a SAN model from the system was created in the Mobius tool. For simulation, a java discrete systems simulation code was used. Adjustment of the initial values, selection of the scenarios for service rate, the number of the consumers in the simulation, etc. were all carried out in the simulation code.

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

The increasingly used approach of combining different simulation software in testing of automated driving systems (ADS) increases the need for potential and convenient software designs. Recently developed co-simulation platforms (CSP) provide the possibility to cover the high demand on testing kilometers for ADS by combining vehicle simulation software (VSS) with traffic flow simulation software (TFSS) environments. The emphasis on the demand of testing kilometers is not enough to choose a suitable CSP. The complexity level of the used vehicle, object, sensors and environment models is essential for valid and representative simulation results. Choosing a suitable CSP raises the question of how the test procedures should be defined and constructed and what the relevant test scenarios are. Parameters of the ADS, the environments, objects, sensors in VSS as well as traffic parameters in TFSS can be used to define and generate test scenarios. In order to generate a large number of scenarios in a systematic and automated way, suitable and appropriate software designs are required. In this paper we present a software design for CSP based on the Model-View-Controller (MVC) design pattern and implementation of a complex CSP for virtual testing of ADS. Based on this design, an implementation of a CSP is presented using the VSS from IPG Automotive called CarMaker and the TFSS from PTV Group called Vissim. The results have shown that the presented CSP design and the implementation of the co-simulation can be used to generate relevant scenarios for testing of ADS.

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

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

Lassa virus (LASV) is responsible for a type of acute viral haemorrhagic fever referred to as Lassa fever. Lack of adequate treatment and preventive measures against LASV resulted in a high mortality rate in its endemic regions. In this study, a multi-epitope vaccine was designed using immunoinformatics as a prophylactic agent against the virus. Following a rigorous assessment, the vaccine was built using T-cell (N_CTL=8 and N_HTL=6) and B-cell (N_LBL=4) epitopes from each LASV-derived protein with suitable linkers and adjuvant. The physicochemistry, immunogenic potency and safeness of the designed vaccine (~68 kDa) were assessed. In addition, chosen CTL and HTL epitopes of our vaccine showed 97.37% worldwide population coverage. Besides, disulphide engineering also improved the stability of the chimeric vaccine. Molecular docking of our vaccine protein with toll-like receptor (TLR2) showed binding efficiency followed by dynamic simulation for stable interaction. Furthermore, higher levels of cell-mediated immunity and rapid antigen clearance were suggested by immune simulation and repeated-exposure simulation, respectively. Finally, the optimized codons were used in in silico cloning to ensure higher expression within E. coli K12 bacterium. With further assessment both in vitro and in vivo, we believe that our proposed peptide-vaccine would be potential immunogen against Lassa fever.

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

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

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

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

The peri-urban and urban forests in Greece occupy a total area of 105.353 ha. In these vulnerable ecosystems, fire constitutes a natural disaster presenting particular challenges and specific difficulties. These include the high number of visitors as well as forests characteristics - such as the presence of particularly flammable tree species and high accumulation of combustible biomass – that make the on-start of fires more likely. The main purpose of the current research is to identify the optimum combination of silvicultural treatments to efficiently reduce potential forest fire severity and to facilitate their successful suppression by firefighting crews. In order to simulate the basic fire environment of urban forests, two main experimental plots were established and several tree and topographical characteristics were measured. Additionally, the NEXUS wildfire system was used to simulate forest fire potential behavior before and after the adoption of the silvicultural treatments that altered critical characteristics of the forest fire environment. The results clearly show that specific silvicultural prescriptions altered the type of forest fire spreading potential, revealing the overall efficiency of preventing actions during forest management.

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

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

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

There are numerous approaches to model an influence of manufacturing parameters on the dissolution and disintegration of solid dosage forms. A modern approach for modelling and simulating complex and heterogeneous systems such as pharmaceutical tablets focuses on computationally-intensive finite-element or discreet element methods. Industrial challenges such as Process Analytical Technology (PAT) and Quality by Design are stimulating computer-based technologies to design, control and improve the quality of pharmaceutical compacts and their performance. In this study the disintegration and dissolution model based on the numerical solutions of the Noyes-Whitney equation and cellular automata supported disintegration model are proposed and evaluated. The results from in vitro release studies of the mefenamic acid formulations were compared to the calculated release patterns from the tablet structures obtained from microtomography experiments and the purely algorithmically created virtual tablets.

Mathematical modeling is the most important tool for constructing the theory of different kinds of two-phase flows. The review is devoted to the analysis of the advent of the approach of mathematical modeling of two-phase flows, where solid particles act mainly as the dispersed phase. The main problems and features of the study of gas-solid two-phase flows are excluded. The main characteristics of gas flows with solid particles are given and the classification of two-phase flows is developed on their basis. The Lagrangian and Euler approaches to modeling the motion of a dispersed phase (particles) are described. Much attention is paid to the consideration of numerical simulation methods that describe descriptions of turbulent gas flow at different hierarchical levels (RANS, LES, DNS), different levels of description of interphase interactions (one-way coupling (OWC), two-way coupling (TWC) and four-way coupling (FWC)), as well as at different levels of interface resolution (partial-point (PP) and particle-resolved (PR)). Excluded are examples of some studies carried out on the basis of the identified approaches, as well as their exclusion for mathematical modeling of various classes of gas-solid two-phase flows.

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

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

Understanding the infiltration and solidification processes of liquid 5083Al alloy into Al2O3 three-dimensional reticulated porous ceramic (Al2O3(3D) RPC) is essential for optimizing the microstructure and properties of Al2O3(3D)/5083Al interpenetrating phase composites (IPCs) prepared by low-pressure infiltration process (LPIP). This study employs ProCAST software to simulate the infiltration and solidification processes of liquid 5083Al with pouring velocities (PV) of 0.4 m/s infiltrating into Al2O3(3D) RPC preforms with varying porosities at different pouring temperatures (PT) to prepare Al2O3(3D)/5083Al IPCs using LPIP. The results demonstrate that pore diameter of Al2O3(3D) RPC preforms and PT of liquid 5083Al significantly influence the of the infiltration. Solidification process analysis reveals that the Al2O3(3D) RPC preform with smaller pore diameters allows the lower pouring velocity of 5083Al to solidify faster compared to the preform with larger pore diameters. Al2O3(3D)/5083Al IPCs were prepared successfully from Al2O3(3D) RPC porosity of 15 PPI with liquid 5083Al at PV 0.4 m/s and PT 800 °C using LPIP, resulting in nearly fully dense composites, where both Al2O3(3D) RPCs and 5083Al interpenetrate throughout the microstructure. The infiltration and solidification defects were reduced under air pressure of 0.3 MPa (corresponding to PV of 0.4 m/s) during LPIP. Finite volume method simulations are in good agreement with experimental data, validating the suitability of the simplified model for Al2O3(3D) RPCs in the infiltration simulation.

Coproporphyrins I and III (CP-I and CP-III) are established as substrates of hepatic sinusoidal organic anion transporting polypeptides (Oatps), multidrug resistance-associated protein 3 (Mrp3), and canalicular transporter Mrp2. We aimed to evaluate the potential of plasma CP-I and CP-III concentrations to indicate functional changes in hepatic transporters in nonalcoholic stea-tohepatitis (NASH) rodent models using modeling and simulation approach. Mechanistic copro-porphyrins (CP-I and CP-III) models in rats and mice were constructed based on metabolism, transport, and elimination pathways in rodents. To parameterize the rat mechanistic model, we measured CP concentrations in plasma, liver, bile, and urine in healthy control Sprague Dawley rats. The mouse mechanistic model was parameterized using published data. The rat and mouse CP models described the steady-state levels of CP-I and CP-III in plasma, liver, and bile. The model recapitulated the observed high plasma CP-III / CP-1 ratio (9- and 3-fold in rats and mice, respec-tively) and elimination pathways of CP-I (>90% via biliary secretion) and CP-III (equal via bile and urine). Rat CP model was further validated with the published rat fistula model. The simulated increased plasma CP-I concentrations (4-fold), resulted from decreased Oatp activity (0.6-fold) and increased Mrp3 activity (3-fold) were comparable to those observed in bile-duct ligated NASH model. Sensitivity analysis revealed that 90% inhibition of Oatp and Mrp2 leads to a 4-fold and 2.5-fold increase in plasma CP-I levels, respectively. Additionally, we demonstrated the utility of the mechanistic CP models in testing hypothesis and understanding the mechanisms of the ob-served plasma CPs disposition in the Oatp knockout (KO) mice, bile-duct ligation NASH mice, and Mrp2 deficient TR- rats. Collectively, using a mechanistic model, we conclude that CP-I is a robust and predictable marker for assessing change in the activity of Oatps and Mrps in animal models. Our analysis suggests that efflux transporters (Mrp2 and Mrp3) can play an important role in the disposition of CP-I along with Oatp transporters in rodents.

An atomic-scale approach is employed to simulate the formation of precipitates with different lattice misfits in the early stages of aging of supersaturated aluminum alloys. Simulation results reveal that the increase of lattice misfit could significantly promote the nucleation rate of precipitates, which results in a larger number and smaller size of the precipitates. The morphologies of the precipitates also vary with the degree of lattice misfit. Moreover, the higher the lattice misfit, the earlier the nucleation of the second phase occurs, which can substantially inhibit the movement of dislocations. The research on the lattice misfit of precipitation can provide theoretical guidance for the design of high-strength aluminum alloy.

The coronaviral pandemic has led to a shift in traditional teaching methods to more innovative approaches, such as high-fidelity patient simulation (HFPS), which can improve students’ clinical judgement and decision-making for quality patient care. A modified guideline was introduced to enhance students’ satisfaction and self-confidence in learning through HFPS. The study involved 189 baccalaureate nursing students, with 92 in the intervention group and 97 in the control group. The intervention group received the modified HFPS guideline, while the control group received standard treatment with basic instruction. After the HFPS debriefing session, students provided narrative feedback on their learning experience. The quantitative results showed that students in the intervention group reported a significant improvement in satisfaction and self-confidence in learning compared to the control group. The modified HFPS guideline provided clear guidance for students to learn and apply knowledge and skills more effectively, leading to increased engagement during interactive simulation sessions. The results suggest that the HFPS guideline should be added to the curriculum to enhance students’ satisfaction and self-confidence in learning, even in junior students. Innovative teaching methods, such as HFPS, can be necessary and beneficial for healthcare professional training, after the pandemic.

Cellular automata (CA) models have emerged as a valuable tool in corrosion management. This manuscript provides an overview of the application of cellular automata models in corrosion research, highlighting their benefits and contributions to understanding the complex nature of corrosion processes. Cellular automata models offer a computational approach to simulate corrosion behavior at the microscale, capturing the intricate interactions between electrochemical reactions, material properties, and environmental factors generating a new vision of predictive maintenance. It discusses the key features of cellular automata, such as the grid-based representation of the material surface, the definition of state variables, and the rules governing cell-state transitions. The ability to model local interactions and emergent global behavior makes cellular automata particularly suitable for simulating corrosion processes. Finally, cellular automata models offer a powerful and versatile approach to studying corrosion processes, expanding models that can continue to enhance our understanding of corrosion and contribute to the development of effective corrosion prevention and control strategies.

Computer simulation relies on well-defined experimental supported theories, models, and numerical methods. Computer simulation is an alternative to fill the gaps where the experiment is pricy or limited in engineering. Computer simulation is a high-fidelity computational technique that can work as an engineering innovation tool to try imaginative ideas beyond the available technologies. The accuracy of current computer simulation results is reliable enough to accelerate innovation for new materials and mechanical technologies without experimental validation. So, we may need to urge relying on computer simulation results without any experimental validation to accelerate engineering innovations. In addition, using high-fidelity computer simulation for engineering innovation acceleration without validation will be promoted if it is credited as a new classification. This subject and a related justification's classification in engineering have been discussed.

The information society has transformed human life. Technology is almost everywhere, including health and education. For example, years ago, speech and language therapy students required a long time and high-cost equipment to develop healthcare of the auditory and vestibular systems competencies. The high cost of the equipment permitted its practical use only in classes, hindering students’ autonomy in developing those competencies. That situation was a real issue, even more in times of pandemic where online education was essential. This article describes SAEF, an open-source software simulator for autonomously developing procedural audiology therapy competencies, user acceptance, and the validity of experiments and results. SAEF delivers immediate feedback and performance results. Obtained results permit validating students’ and educators’ acceptability of SAEF in audiology therapy education. Obtained results invite authors to continue developing simulator software solutions in other health education contexts. SAEF was developed using open-source technology to facilitate its accessibility, classification, and sustainability.

The popularity and growth of additive manufacturing(AM) in recent years are due to its ability to provide innovative solutions to complex manufacturing challenges and its potential to transform the way products are designed, developed, and produced. In this work, the numerical simulation geometry of the model extruder from nozzle is established along with the material extrusion process. The high gravity material extrusion system (HG-MEX) properties and characteristics during filament fabrication are evaluated. This work investigates the effects of gravity on the material extrusion process from nozzle extrusion. This work is unique in the incorporation of fluid surface characteristics to represent the performance and contact with the material extrusion in additive manufacturing. The use of simulation in high gravity material extrusion in additive manufacturing is a meaningful and valuable approach to improving the quality and efficiency of the process.

In principle, modular or integral character of manufacturing lines depends on topological designs of products and determined operation tasks. On the other hand, in specific situations there is an articulated need for modular design in smart manufacturing systems, since modular layouts are a crucial step towards agile production via smart manufacturing. The aim of this paper is to explore how the modular layout relates to manufacturing lead time (MLT) and to operational complexity of smart manufacturing systems. For this purpose, topologically different models of alternative process layouts were simulated and tested, while MLT values were obtained using Tecnomatix Plant Simulation. Obtained positive findings of this research could be useful not only in selection of the most suitable process design from the alternative ones, but especially in deepening knowledge and better understanding of the concept of optimal network modularity.

A large amount of steel slag (SS) and CO2 are generated in the steelmaking process. The indirect CO2 capture using SS is a promising way for co-treatment of the wastes. Ammonium salt solution is widely used to extract Ca2+ from the SS since it is recyclable. Several works have focus on improving the carbonation rate by adjusting various parameters (e.g., temperature and pH). However, there is little detail information about the associating behaviors and interaction strength between the various ions in the ammonia solution during the carbonation process. In this work, the Ca2+–CO32-–NH4+–Cl-–H2O system was established by using Material studio software. The effects of temperature and concentration of CO32- on CaCO3 growth were explored at the atomic scale by calculating the binding energy, mean square displacement, and diffusion coefficient between particles. Furthermore, the microstructure, bonding characteristics, and occurrence behavior of each particle were studied though molecular dynamics simulation methods. The results showed that with the increase of temperature (20–80 ℃), the binding ability and diffusion coefficients of Ca2+ and CO32- increase in the system, which is beneficial to the formation of CaCO3 clusters. With the increase of the concentration of CO32- (15–25 vol.%), the binding ability and diffusion coefficient of Ca2+ and CO32- in the system are enhanced, which is beneficial to the formation of CaCO3 clusters.

The amino acid composition of the active site in an enzyme is influential on its substrate selectivity. For CYP2E1, the role of PHE residues in the formation of effective orientations for its activity toward aromatic substrates remains unclear. In this study, molecular docking and molecular dynamics analysis were performed toward the interactions between PHEs in the active site of human CYP2E1 and various aromatic compounds as confirmed CYP2E1 substrates. The results indicated that the orientation of 1-methylpyrene (1-MP) in the active site was highly modulated by the PHEs, PHE478 contributing to the binding free energy most significantly. Furthermore, by building a random forest model the relationship between each of 19 molecular descriptors of PCB congeners (from molecular docking, quantum mechanics, and physicochemical properties) and established human CYP2E1-dependent mutagenicity of a series of polychlorinated biphenyls (PCBs), which have been proven to be human carcinogens and endocrinal disrupters, was investigated. The presence of PHEs did not appear to significantly modify the electronic or structural feature of each bound ligand (PCB), instead, the flexibility of the molecular conformation of PHEs contributed substantially to the effective binding energy and orientation. It is supposed that PHE residues adjust their own conformation to permit a suitable space for the ligand binding and form an orientation favorable for a biochemical reaction. This study has provided some insights into the role of PHEs in guiding the interactive adaptation of the active site of human CYP2E1 for the binding and metabolism of aromatic substrates.

High density of buildings and the large traffic volume of cities give rise to narrow spaces and high passenger flows in most subway stations. When evacuation is required during an emergency, these problems may trigger issues in operational safety. Therefore, it is imperative to comprehensively assess subway station emergency evacuation times and capacities during the operating process to ensure the design is safe, science-based, and rational. To further enhance safe evacuation capacity, this paper proposes an overall evacuation time model that considers the multielement charac-teristics of subway stations in multiple segments. The evacuation route is decomposed into five stages according to the critical nodes in the evacuation process. An overall emergency evacuation time model is established based on the diversity of bottlenecks in the five stages, integrating elements such as the horizontal movement velocity of passengers, subway equipment parameters, and human density. Taking Xi’an Wulukou Subway Station as an example, this paper verifies the outcomes of the theoretical model against the Pathfinder software and conducts additional anal-yses of the evacuation conditions of stairs and exits. The results show that the error between the theoretical emergency evacuation time and simulation evacuation time was 5.4%, The emergency evacuation model established in this study boasts strong robustness and stability.

Nonequilibrium work switching simulations and Jarzynski’s equation are a reliable method to compute free energy differences, ΔAlow→high, between two levels of theory, such as a pure molecular mechanical (MM) and a quantum mechanical/molecular mechanical (QM/MM) description of a system of interest. Despite the inherent parallelism, the computational cost of this approach can quickly get very high. This is particularly true for systems where the core region, the part of the system to be described at different levels of theory, is embedded in an environment, such as explicit solvent water. We find that even for relatively simple solute–water systems, switching lengths of at least 5 ps are necessary to compute ΔAlow→high reliably. In this study, we investigate two approaches towards an affordable protocol, with emphasis on keeping the switching length well below 5 ps. Inserting a hybrid charge intermediate state with modified partial charges which resembles the charge distribution of the desired high level makes it possible to obtain reliable calculations with 2 ps switches. Attempts using step-wise linear switching paths, on the other hand, did not lead to improvement, i.e., faster convergence for all systems. To understand these findings, we analyzed the solutes’ properties as a function of partial charges used, the number of waters in direct contact with the solute, and studied the time needed for water molecules to reorient themselves upon a change in the solute’s charge distribution.