Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

SIMULATION OF SPATIO-TEMPORAL DISTRIBUTION CHARACTERISTICS AND RADIATIVE FORCING OF ORGANIC CARBON AEROSOLS IN CHINA

The International Centre for Theoretical Physics(ICTP,Italy) Regional Climate Model version 3.0(RegCM3) is used to simulate spatio-temporal distribution characteristics and radiative forcing(RF) of organic carbon(OC) aerosols in and around China.The preliminary simulation results show that OC aerosols are mostly concentrated in the area to the south of Yellow River and east of Tibetan Plateau.There is a decreasing trend of column burden of OC aerosols from south to north in China.The maximum value of column burden of OC aerosols is above 3 mg/m2 and located in the central and southern China,southeastern Tibet,and southwestern China's Yunnan,Guizhou,Sichuan provinces.The simulation on the seasonal variation shows that the maximum value of column burden of OC aerosols appears in winter and the secondary value is in spring and the minimum in summer.The RF of OC aerosols which varies seasonally is negative at the top of the atmosphere(TOA) and surface.The spatio-temporal characteristics of the RF of OC aerosols are basically consistent with that of IPCC,implying the high accuracy of the parameterization scheme for OC aerosols in RegCM3.

Spatio-temporal Dynamic Simulation of Urban Land Use in Karst Areas Based on CLUE-S Model——A Case Study of Dahua Yao Nationality Autonomous County in Guangxi Zhuang Autonomous Region

This article uses TM images in 1999 and 2006 in Dahua County,selects the driving factors having great impact on urban land use change,and conducts data processing using GIS software.It then uses CLUE-S model to simulate land use change pattern in 2006,and uses land use map in 2006 to test the simulation results.The results show that the simulation achieves good effect,indicating that we can use CLUE-S model to simulate the future urban land use change in karst areas,to provide scientific decision-making support for sustainable development of land use.

Spatio-temporal Dynamic Simulation of Land use and Ecological Risk in the Yangtze River Delta Urban Agglomeration,China

Rapid urbanization leads to dramatic changes in land use patterns,and the land use/cover change(LUCC)can reflect the spatial impact of urbanization on the ecological environment.Simulating the process of LUCC and predicting the ecological risk future changes can provide supports for urban ecological management.Taking the Yangtze River Delta Urban Agglomeration(YRDUA),China as the study area,four developmental scenarios were set on the basis of the land use data from 2005 to 2015.The temporal land use changes were predicted by the integration of the system dynamic and the future land use simulation(SD-FLUS)model,and the geographically weighted regression(GWR)model was used to identify the spatial heterogeneity and evolution characteristics between ecological risk index(ERI)and socio-economic driving forces.Results showed that:1)From 2005 to 2015,the expansion of construction land(7670.24 km^(2))mainly came from the occupation of cultivated land(7854.22 km2).The Kappa coefficient of the SD-FLUS model was 0.886,indicating that this model could be used to predict the future land use changes in the YRDUA.2)Gross domestic production(GDP)and population density(POP)showed a positive effect on the ERI,and the impact of POP exceeded that of GDP.The ERI showed the characteristics of zonal diffusion and a slight upward trend,and the high ecological risk region increased by 6.09%,with the largest increase.3)Under different developmental scenarios,the land use and ecological risk patterns varied.The construction land is increased by 5.76%,7.41%,5.25%and 6.06%,respectively.And the high ecological risk region accounted for 12.71%,15.06%,11.89%,and 12.94%,correspondingly.In Scenario D,the structure of land use and ecological risk pattern was better compared with other scenarios considering the needs of rapid economic and ecological protection.This study is helpful to understand the spatio-temporal pattern and demand of land use types,grasp the ecological security pattern of large-scale areas,and provide scientific basis for the territory development of urban agglomeration in the future.

A Survey of Multi-Space Techniques in Spatio-Temporal Simulation Data Visualization

The widespread use of numerical simulations in different scientific domains provides a variety of research opportunities.They often output a great deal of spatio-temporal simulation data,which are traditionally characterized as single-run,multi-run,multi-variate,multi-modal and multi-dimensional.From the perspective of data exploration and analysis,we noticed that many works focusing on spatiotemporal simulation data often share similar exploration techniques,for example,the exploration schemes designed in simulation space,parameter space,feature space and combinations of them.However,it lacks a survey to have a systematic overview of the essential commonalities shared by those works.In this survey,we take a novel multi-space perspective to categorize the state-ofthe-art works into three major categories.Specifically,the works are characterized as using similar techniques such as visual designs in simulation space(e.g,visual mapping,boxplot-based visual summarization,etc.),parameter space analysis(e.g,visual steering,parameter space projection,etc.)and data processing in feature space(e.g,feature definition and extraction,sampling,reduction and clustering of simulation data,etc.).

基于Plant Simulation的化纤自动落丝系统仿真实验分析

基于Plant Simulation软件,构建一种化纤自动落丝系统的3D数字化模型,对系统效率关键输入因子进行参数化设置,将系统各工位三维数字模型导入软件中建立层次化运动机构图形结构,并运用Simltalk语言实现三维动作仿真,通过基础物理参数设置,保证了仿真数字化模型与现实系统更具一致性。通过多级实验设计分析了系统影响因子对于系统效率的影响特性曲线,并进一步通过动态参数化实验方法,计算出双输入因子对系统效能影响的敏感度。该实验结果可为化纤自动落丝系统的建设成本控制与可行性分析提供指导,具有较好的工程应用价值。

基于Simulation X的多轴转向系统功能安全仿真分析

基于ISO 26262《道路车辆功能安全》的标准要求,对特种车的多轴电液转向系统进行分析,以提高系统的安全性和可靠性。运用Simulation X软件建立详细的多轴特种车仿真模型,通过模拟故障模式注入进行仿真试验。对仿真结果和数据进行分析,评估得到故障的严重性、暴露度和可控性,从而确定相应的汽车安全完整性等级。基于故障注入仿真的汽车功能安全分析方法,在系统早期设计阶段可以作为评估架构安全性的重要手段。

基于Plant Simulation的压气机叶片型线加工产线分析与优化

运用专业仿真软件Plant Simulation,根据压气机叶片型线机械加工工艺特点和物料运行流程建立生产线仿真模型,从产能、设备利用率及产线瓶颈等多方面进行仿真分析与优化。结果表明:Plant Simulation仿真平台的仿真可以找出规划设计方案中存在的问题并验证方案的合理性。该仿真结果为型线机械加工产线的优化设计提供了可靠依据,达到了节约投资成本和缩短设计周期的目的。

Exhaustive review of acceleration strategies for Monte Carlo simulations in photon transit

Monte Carlo simulation techniques have become the quintessence and a pivotal nexus of inquiry in the realm of simulating photon movement within biological fabrics.Through the stochastic sampling of tissue archetypes delineated by explicit optical characteristics,Monte Carlo simulations possess the theoretical capacity to render unparalleled accuracy in the depiction of exceedingly intricate phenomena.Nonetheless,the quintessential challenge associated with Monte Carlo simulation methodologies resides in their extended computational duration,which significantly impedes the refinement of their precision.Consequently,this discourse is specifically dedicated to exploring innovations in strategies and technologies aimed at expediting Monte Carlo simulations.It delves into the foundational concepts of various acceleration tactics,evaluates these strategies concerning their speed,accuracy,and practicality,and amalgamates a comprehensive overview and critique of acceleration methodologies for Monte Carlo simulations.Ultimately,the discourse envisages prospective trajectories for the employment of Monte Carlo techniques within the domain of tissue optics.

Global hybrid simulations of soft X-ray emissions in the Earth’s magnetosheath

Earth’s magnetopause is a thin boundary separating the shocked solar wind plasma from the magnetospheric plasmas,and it is also the boundary of the solar wind energy transport to the magnetosphere.Soft X-ray imaging allows investigation of the large-scale magnetopause by providing a two-dimensional(2-D)global view from a satellite.By performing 3-D global hybrid-particle-in-cell(hybrid-PIC)simulations,we obtain soft X-ray images of Earth’s magnetopause under different solar wind conditions,such as different plasma densities and directions of the southward interplanetary magnetic field.In all cases,magnetic reconnection occurs at low latitude magnetopause.The soft X-ray images observed by a hypothetical satellite are shown,with all of the following identified:the boundary of the magnetopause,the cusps,and the magnetosheath.Local X-ray emissivity in the magnetosheath is characterized by large amplitude fluctuations(up to 160%);however,the maximum line-of-sight-integrated X-ray intensity matches the tangent directions of the magnetopause well,indicating that these fluctuations have limited impact on identifying the magnetopause boundary in the X-ray images.Moreover,the magnetopause boundary can be identified using multiple viewing geometries.We also find that solar wind conditions have little effect on the magnetopause identification.The Solar wind Magnetosphere Ionosphere Link Explorer(SMILE)mission will provide X-ray images of the magnetopause for the first time,and our global hybrid-PIC simulation results can help better understand the 2-D X-ray images of the magnetopause from a 3-D perspective,with particle kinetic effects considered.

The Probability Density Function Related to Shallow Cumulus Entrainment Rate and Its Influencing Factors in a Large-Eddy Simulation

The process of entrainment-mixing between cumulus clouds and the ambient air is important for the development of cumulus clouds.Accurately obtaining the entrainment rate(λ)is particularly important for its parameterization within the overall cumulus parameterization scheme.In this study,an improved bulk-plume method is proposed by solving the equations of two conserved variables simultaneously to calculateλof cumulus clouds in a large-eddy simulation.The results demonstrate that the improved bulk-plume method is more reliable than the traditional bulk-plume method,becauseλ,as calculated from the improved method,falls within the range ofλvalues obtained from the traditional method using different conserved variables.The probability density functions ofλfor all data,different times,and different heights can be well-fitted by a log-normal distribution,which supports the assumed stochastic entrainment process in previous studies.Further analysis demonstrate that the relationship betweenλand the vertical velocity is better than other thermodynamic/dynamical properties;thus,the vertical velocity is recommended as the primary influencing factor for the parameterization ofλin the future.The results of this study enhance the theoretical understanding ofλand its influencing factors and shed new light on the development ofλparameterization.

Frontogenesis and Frontolysis of a Cold Filament Driven by the Cross-Filament Wind and Wave Fields Simulated by a Large Eddy Simulation

The variations of the frontogenetic trend of a cold filament induced by the cross-filament wind and wave fields are studied by a non-hydrostatic large eddy simulation. Five cases with different strengths of wind and wave fields are studied.The results show that the intense wind and wave fields further break the symmetries of submesoscale flow fields and suppress the levels of filament frontogenesis. The changes of secondary circulation directions—that is, the conversion between the convergence and divergence of the surface cross-filament currents with the downwelling and upwelling jets in the filament center—are associated with the inertial oscillation. The filament frontogenesis and frontolysis caused by the changes of secondary circulation directions may periodically sharpen and smooth the gradient of submesoscale flow fields.The lifecycle of the cold filament may include multiple stages of filament frontogenesis and frontolysis.

Propagation Properties of Shock Waves in Polyurethane Foam based on Atomistic Simulations

Porous materials are widely used in the field of protection because of their excellent energy absorption characteristics.In this work,a series of polyurethane microscopic models are established and the effect of porosity on the shock waves is studied with classical molecular dynamics simulations.Firstly,shock Hugoniot relations for different porosities are obtained,which compare well with the experimental data.The pores collapse and form local stress wave,which results in the complex multi-wave structure of the shock wave.The microstructure analysis shows that the local stress increases and the local velocity decreases gradually during the process of pore collapse to complete compaction.Finally,it leads to stress relaxation and velocity homogenization.The shock stress peaks can be fitted with two exponential functions,and the amplitude of attenuation coefficient decreases with the increase of density.Besides,the pore collapse under shock or non-shock are discussed by the entropy increase rate of the system.The energy is dissipated mainly through the multiple interactions of the waves under shock.The energy is dissipated mainly by the friction between atoms under non-shock.

基于Simulation的薄壁桶搬运过程的形变研究

桶料的搬运方式主要有托底式、夹取式和挂取(吊取)式,文中针对薄壁桶的搬运方式进行模拟分析,通过模拟分析的具体数值来进行合理的选择。主要对挂取(吊取)和夹取2种薄壁桶的搬运方式进行模拟分析,基于Soildworks中的Simulation进行计算,并得出具体数值,选取合理的薄壁桶搬运方式。模拟分析表明:在同等桶壁厚的情况下,夹取式桶料搬运形式薄壁桶的变形程度较大,主要体现在薄壁桶的夹持部位,如特定场景需夹持薄壁桶的桶身进行搬运时,还需适当加厚薄壁桶的桶壁来抵抗夹持板的夹持力,使薄壁桶不会产生较大的形变量。

Microwave-induced thermoacoustic elastic imaging:A simulation study

Microwave-induced thermoacoustic imaging(MTI)has the advantages of high resolution,high contrast,non-ionization,and non-invasive.Recently,MTI was used in the¯eld of breast cancer screening.In this paper,based on the¯nite element method(FEM)and COMSOL Multiphysics software,a three-dimensional breast cancer model suitable for exploring the MTI process is proposed to investigate the in°uence of Young's modulus(YM)of breast cancer tissue on MTI.It is found that the process of electromagnetic heating and initial pressure generation of the entire breast tissue is earlier in time than the thermal expansion process.Besides,compared with normal breast tissue,tumor tissue has a greater temperature rise,displacement,and pressure rise.In particular,YM of the tumor is related to the speed of thermal expansion.In particular,the larger the YM of the tumor is,the higher the heating and contraction frequency is,and the greater the maximum pressure is.Di®erent Young's moduli correspond to di®erent thermoacoustic signal spectra.In MTI,this study can be used to judge di®erent degrees of breast cancer based on elastic imaging.In addition,this study is helpful in exploring the possibility of microwave-induced thermoacoustic elastic imaging(MTAE).

Simulation study of the performance of the Very Large Area gamma-ray Space Telescope

The Very Large Area gamma-ray Space Telescope(VLAST)is a mission concept proposed to detect gamma-ray photons through both Compton scattering and electron–positron pair production mechanisms,thus enabling the detection of photons with energies ranging from MeV to TeV.This project aims to conduct a comprehensive survey of the gamma-ray sky from a low-Earth orbit using an anti-coincidence detector,a tracker detector that also serves as a low-energy calorimeter,and a high-energy imaging calorimeter.We developed a Monte Carlo simulation application of the detector using the GEANT4 toolkit to evaluate the instrument performance,including the effective area,angular resolution,and energy resolution,and explored specific optimizations of the detector configuration.Our simulation-based analysis indicates that the current design of the VLAST is physically feasible,with an acceptance above 10 m^(2)sr which is four times larger than that of the Fermi-LAT,an energy resolution better than 2%at 10 GeV,and an angular resolution better than 0.2◦at 10 GeV.The VLAST project promises to make significant contributions to the field of gamma-ray astronomy and enhance our understanding of the cosmos.

Magnetopause properties at the dusk magnetospheric flank from global magnetohydrodynamic simulations,the kinetic Vlasov equilibrium,and in situ observations--Potential implications for SMILE

We derived the properties of the terrestrial magnetopause(MP)from two modeling approaches,one global–fluid,the other local–kinetic,and compared the results with data collected in situ by the Magnetospheric Multiscale 2(MMS2)spacecraft.We used global magnetohydrodynamic(MHD)simulations of the Earth’s magnetosphere(publicly available from the NASA-CCMC[National Aeronautics and Space Administration–Community Coordinated Modeling Center])and local Vlasov equilibrium models(based on kinetic models for tangential discontinuities)to extract spatial profiles of the plasma and field variables at the Earth’s MP.The global MHD simulations used initial solar wind conditions extracted from the OMNI database at the time epoch when the MMS2 observes the MP.The kinetic Vlasov model used asymptotic boundary conditions derived from the same in situ MMS measurements upstream or downstream of the MP.The global MHD simulations provide a three-dimensional image of the magnetosphere at the time when the MMS2 crosses the MP.The Vlasov model provides a one-dimensional local view of the MP derived from first principles of kinetic theory.The MMS2 experimental data also serve as a reference for comparing and validating the numerical simulations and modeling.We found that the MP transition layer formed in global MHD simulations was generally localized closer to the Earth(roughly by one Earth radius)from the position of the real MP observed by the MMS.We also found that the global MHD simulations overestimated the thickness of the MP transition by one order of magnitude for three analyzed variables:magnetic field,density,and tangential speed.The MP thickness derived from the local Vlasov equilibrium was consistent with observations for all three of these variables.The overestimation of density in the Vlasov equilibrium was reduced compared with the global MHD solutions.We discuss our results in the context of future SMILE(Solar wind Magnetosphere Ionosphere Link Explorer)campaigns for observing the Earth’s MP.

Numerical simulation on sand sedimentation and erosion characteristics around HDPE sheet sand barrier under different wind angles

For the safety of railroad operations,sand barriers are utilized to mitigate wind-sand disaster effects.These disasters,characterized by multi-directional wind patterns,result in diverse angles among the barriers.In this study,using numerical simulations,we examined the behavior of High Density Polyethylene(HDPE)sheet sand barriers under different wind angles,focusing on flow field distribution,windproof efficiency,and sedimentation erosion dynamics.This study discovered that at a steady wind speed,airflow velocity varies as the angle between the airflow and the HDPE barrier changes.Specifically,a 90°angle results in the widest low-speed airflow area on the barrier’s downwind side.If the airflow is not perpendicular to the barrier,it prompts a lateral airflow movement which decreases as the angle expands.The windproof efficiency correlates directly with this angle but inversely with the wind’s speed.Notably,with a wind angle of 90°,wind speed drops by 81%.The minimum wind speed is found at 5.1H(the sand barrier height)on the barrier’s downwind side.As the angle grows,the barrier’s windproof efficiency improves,extending its protective reach.Sedimentation is most prominent on the barrier’s downwind side,as the wind angle shifts from 30°to 90°,the sand sedimentation area on the barrier’s downwind side enlarges by 14.8H.As the angle grows,sedimentation intensifies,eventually overtakes the forward erosion and enlarges the sedimentation area.

Hybrid-Vlasov simulation of soft X-ray emissions at the Earth’s dayside magnetospheric boundaries

Solar wind charge exchange produces emissions in the soft X-ray energy range which can enable the study of near-Earth space regions such as the magnetopause,the magnetosheath and the polar cusps by remote sensing techniques.The Solar wind Magnetosphere Ionosphere Link Explorer(SMILE)and Lunar Environment heliospheric X-ray Imager(LEXI)missions aim to obtain soft Xray images of near-Earth space thanks to their Soft X-ray Imager(SXI)instruments.While earlier modeling works have already simulated soft X-ray images as might be obtained by SMILE SXI during its mission,the numerical models used so far are all based on the magnetohydrodynamics description of the space plasma.To investigate the possible signatures of ion-kinetic-scale processes in soft Xray images,we use for the first time a global hybrid-Vlasov simulation of the geospace from the Vlasiator model.The simulation is driven by fast and tenuous solar wind conditions and purely southward interplanetary magnetic field.We first produce global X-ray images of the dayside near-Earth space by placing a virtual imaging satellite at two different locations,providing meridional and equatorial views.We then analyze regional features present in the images and show that they correspond to signatures in soft X-ray emissions of mirrormode wave structures in the magnetosheath and flux transfer events(FTEs)at the magnetopause.Our results suggest that,although the time scales associated with the motion of those transient phenomena will likely be significantly smaller than the integration time of the SMILE and LEXI imagers,mirror-mode structures and FTEs can cumulatively produce detectable signatures in the soft X-ray images.For instance,a local increase by 30%in the proton density at the dayside magnetopause resulting from the transit of multiple FTEs leads to a 12%enhancement in the line-of-sight-and time-integrated soft X-ray emissivity originating from this region.Likewise,a proton density increase by 14%in the magnetosheath associated with mirror-mode structures can result in an enhancement in the soft X-ray signal by 4%.These are likely conservative estimates,given that the solar wind conditions used in the Vlasiator run can be expected to generate weaker soft X-ray emissions than the more common denser solar wind.These results will contribute to the preparatory work for the SMILE and LEXI missions by providing the community with quantitative estimates of the effects of small-scale,transient phenomena occurring on the dayside.

Flow field, sedimentation, and erosion characteristics around folded linear HDPE sheet sand fence: Numerical simulation study

Wind and sand hazards are serious in the Milan Gobi area of the Xinjiang section of the Korla Railway. In order to ensure the safe operation of railroads, there is a need for wind and sand protection in heavily sandy areas. The wind and sand flow in the region is notably bi-directional. To shield railroads from sand, a unique sand fence made of folded linear high-density polyethylene(HDPE) is used, aligning with the principle that the dominant wind direction is perpendicular to the fence. This study employed field observations and numerical simulations to investigate the effectiveness of these HDPE sand fences in altering flow field distribution and offering protection. It also explored how these fences affect the deposition and erosion of sand particles. Findings revealed a significant reduction in wind speed near the fence corner;the minimum horizontal wind speed on the leeward side of the first sand fence(LSF) decreased dramatically from 3 m/s to 0.64 m/s. The vortex area on the LSF markedly impacted horizontal wind speeds. Within the LSF, sand deposition was a primary occurrence. As wind speeds increased, the deposition zone shrank, whereas the positive erosion zone expanded. Close to the folded corners of the HDPE sand fence, there was a notable shift from the positive erosion zone to a deposition zone. Field tests and numerical simulations confirmed the high windproof efficiency(WE) and sand resistance efficiency(SE) in the HDPE sand fence. Folded linear HDPE sheet sand fence can effectively slow down the incoming flow and reduce the sand content, thus achieving good wind and sand protection. This study provides essential theoretical guidance for the design and improvement of wind and sand protection systems in railroad engineering.