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.

COMPUTER SIMULATION OF GRAIN BOUNDARY SEGREGATION BEHAVIOR AND MECHANISMS OF STRENGTHENING OF Mg IN Ni-BASED SUPERALLOYS

This paper used EAM and static relaxation method to simulate the grain boundary segregation behavior of Mg in Ni-based superalloys. The results offer a better understanding in the strengthening mechanism of Mg addition in superalloys. The segregation of Mg increases the grain boundary cohesive bond and the vacancy formation energy, and decreases the mobility of grain boundary dislocation. It results in the retardation of creep voids initiation and growth.

Application of the Computer Simulation Technique to Developing EFI Engine

The application of computer simulation technique to electronic controlled fuel injection(EFI) engine was studied to increase the development speed and improve the overall performance of the engine and car. On the basis of an EFI system developed by ourselves, the simulation model of the initial control data and engine operation points during a driving cycle and the car performance pridiction model were established. This method was applied to a mini car. The experiment showed that the simulated control data has good accuracy; and the engine test points and car performances obtained by simulation are useful for the matching of EFI system with gasoline engine and the development speed is increased.

A VIDEO SPECTRUM SPLITTING ENCODING SCHEME BASED ON HUMAN VISION AND ITS COMPUTER SIMULATION

In this paper, a 3-D video encoding scheme suitable for digital TV/HDTV (high definition television) is studied through computer simulation. The encoding scheme is designed to provide a good match to human vision. Basically, this involves transmission of low frequency luminance information at full frame rate for good motion rendition and transmission of high frequency luminance signal at reduced frame rate for good detail in static images.

Computer Simulation of Compensation Method for Infrared Focal Plane Array

A major motivation for this work is to investigate a method of computer simulation for compensating fixed pattern noise of the infrared focal plane arrays. A mathematical model of the output signal of focal plane array was established; a compensating algorithm utilizing reference source was derived and simulating programs were designed. The images of compensating process verify the influence of nonuniformity of responsibility and offset on fixed pattern noise. The result show that simulating method of investigating compensation technology for focal plane arrays is feasible, the generated images and methods can be used to the study of image recognition.

基于Computer Simulation Technology的磁共振射频线圈模拟与设计

目的:基于CST(Computer Simulation Technology)软件设计磁共振射频线圈,利用软件功能计算S参数、驻波比,求解每个网格的电场和磁场的方向、大小等,辅助完成实际线圈设计。方法:以单圈线圈为例,设计3层仿真模型:铜箔线圈层、环氧玻璃布层压板层、水模层。正确输入每一层的材料参数,并加入电容、端口等集总参数元件。设计合适的网格划分要求,插入场监视器。结果:数据结果包括一维结果和二、三维结果,其中一维结果包括S参数,驻波比,不连续端口的电流、电压、阻抗,集总参数元件的电流、电压、阻抗等,二、三维结果包括电场分布、磁场分布、表面电流等。从S11参数看出此线圈模型可在21.86 MHz处实现调谐和匹配,实际中可用作0.5 T磁共振成像设备的线圈。电磁场分布结果可以看出电容附近电场强度较高,磁场强度在线圈附近z方向强度较高。结论:磁共振射频线圈的设计可以利用CST软件辅助完成,通过调整线圈的形状、铜箔宽度等建立模型,根据S参数查看调谐匹配、耦合结果,通过场监视器的设置,查看二、三维电磁场分布。由结果再修改模型,最终完成设计。

Research and Application Prospect of Computer Simulation on Heat Treatment Process

In this paper, a modified temperature-phase transformation-stress/strain field coupled 3D non-linear mathematical model was used in the computer simulation on heat treatment processes of workpieces including catch jaw, anchor ring, cold roller, large-scale bearing roller, nitriding crank shaft, etc. The simulation on complicated technologies such as pre-cooled quenching, double media quenching, self-tempering, difference temperature heating, nitriding distortion was carried out. The optimum design of heat treatment technology has been realized. The successful application of computer simulation on heat treatment have also been demonstrated.

Effect of rare earth on B-Al permeating and computer kinetic simulation of permeation layer forming

It was found that rare earth influenced per process of permeation layer forming, and that the tooth of layer was thinner, thicker, straighter and longer by observing permeation layers at different holding times.It was so image, lifelike and audio-visual by computer kinetic simulation that the layer forming could be continuously observed. Because it con forms to reality, the computer kinetic simulation can forecast the layer thickness and it will offer a reasonable permeating technology.

A New Method with High Confidence for Validation of Computer Simulation Models of Flight Systems

Computer simulation models may by used to gain further information about missile performance variability. Model validation is an important aspect of the test program for a missile system. Validation provides a basis for confidence in the model's results and is a necessary step if the model is to be used to draw inference about the behavior of the real missile. This paper is a review of methods useful for validation of computer simulation models of missile systems and provides a new method with high degree of confidence for validation of computer simulation models of missile systems. Some examples of the use of the new method in validating computer simulation models are given.

Computer Aided Simulation on Precision Cold Forging of Universal Joint Cross

The 3D FEM numerical simulation on multi-action precision cold forging technology of universal joint cross and differential spider is done in this article using DEFORM Software, a commercial computer aided engineering software specializing in forming and heat treatment simulation technology, and suitable for cold, warm and hot forging process. The material flow properties, the dynamic variation of stress and strain in the process of deformation and the load-stroke curve have also been achieved. A good consistency is exhibited between simulation results and practical data. Based on the DEFORM simulation results, the optimized procedure has been found for forging a universal joint cross. What should be emphasized here is that a better understanding of practical forging characters and the environmental factors can greatly improve the simulation accuracy thus make the simulation results more reliable.

DEVELOPMENT OF COMPUTER SIMULATION SOFTWAREON PHASE TRANSFORMATION DURING QUENCHING

A computer software to simulate the phase transformation during quenching is designed based on Avrami equation and Scheil additivity principle of incubation period. The isothermal transformation diagrams of supercooled austenite are described by cubic spline functions. This software is possess of a good graphic interface of Windows style, can simulate the whole process in austenite decomposition during continuous cooling. If the cooling rate was given, the fraction of various microstructures transformed of austenite decomposition during continuous cooling at any temperature can be calculated. The simulation results are checked with the quenching experiment of 45 steel. The results indicate that the simulation results are comparatively close to the experimental results.

MATHEMATICAL MODELS OF NITROGEN CONCENTRATION PROFILE OF ION NITRIDED LAYERS AND COMPUTER SIMULATION

The mathematical models of the kinetics of the layer growth at different ion nitriding condi- tions of armco iron.steels 45,40Cr,42CrMo and 38CrMoAl have been established.Based on these models the expression of nitrogen concentration profile of ion nitrided layers have been deduced with profile simulating method.They are C_=C_(min)^+(P_4)/(ξ_1-x)+(P_5)/(ξ_(10)~2)(ξ_1-x)~2 C_(γ′)=C_(min)^(γ′)+(P_1)/(ξ_(21))(ξ_2-x)+(P_2)/(ξ_(21)~2)(ξ_2-x)~2 C_α=C_(min)~α+(C_(33))/(C_(33))/(ξ_(32))(ξ_3-x)~3 Using these models,the kinetics of layer growth and the nitrogen concentration profile of ion nitrided layers were sinulated on Apple-Ⅱ computer.Results show that the simulated curves coincide quite well with the experimental data.

COMPUTER SIMULATION OF NEURAL NETWORK CONTROL SYSTEM FOR CO_2 WELDING PROCESS

In this paper, neural network control systems for decreasing the spatter of CO2 welding have been created. The Generalized inverse Learning Architecture(GILA), the SPecialized inverse Learning Architecture(SILA)-I & H and the Error Back Propagating Model(EBPM) are adopted respectively to simulate the static and dynamic welding control processes. The results of simulation and experiment show that the SILA-I and EBPM have betted properties. The factors affecting the simulating results and the dynamic response quality have also been analyzed.

Computer-Based Simulation and Test System for the Calibration of EFI Engine

A computer-based simulation and test system is developed. This system has the following functions: producing the initial control MAP with good accuracy, calibrating the electronic control unit (ECU) on-line, (identifying) the dynamic transfer functions for air/fuel ratio, idle speed and ignition timing control. So the experiment work is reduced and the calibration is accelerated. In order to increase the simulation accuracy of the initial control MAP, the mathematical models are not only based on theoretical equations, but also on the control data of reference working points, which is obtained by the on-line calibration of special engines. The application of this system on a mini-car shows that the simulated control MAP has good accuracy, the interface of the system is friendly, the integrated simulation and test system is a powerful aid for EFI engine calibration and the development speed is accelerated.

COMPUTER SIMULATION OF PHASE SEPARATION IN CaO-MgO-Fe_2O_3-Al_2O_3-SiO_2 GLASS

The fractal and spinodal decomposition models combined Monte Carlo method were used in computer simulation of phase separation from CaO MgO Fe 2O 3 Al 2O 3 SiO 2 glass. The fractal dimension was applied to quantitative analysis. The mechanism of phase separation was investigated. The results showed that the fractal dimensions and simulated micrographs of phase separation were in good agreement with the experimental results. And the mechanism of phase separation was spinodal decomposition.

Comparison of Snellen and Early Treatment Diabetic Retinopathy Study charts using a computer simulation

AIM：To compare accuracy,reproducibility and test duration for the Snellen and the Early Treatment Diabetic Retinopathy Study（ETDRS）charts,two main tools used to measure visual acuity（VA）.·M ETHODS：A computer simulation was programmed to run multiple virtual patients,each with a unique set of assigned parameters,including VA,false-positive and false-negative error values.For each virtual patient,assigned VA was randomly chosen along a continuous scale spanning the range between 1.0 to 0.0 log MAR units（equivalent to 20/200 to 20/20）.Each of 30 000virtual patients were run ten times on each of the two VA charts.·RESULTS：Average test duration（expressed as the total number of characters presented during the test±SD）was12.6±11.1 and 31.2±14.7 characters,for the Snellen and ETDRS,respectively.Accuracy,defined as the absolute difference（±SD）between the assigned VA and the measured VA,expressed in log MAR units,was superior in the ETDRS charts：0.12±0.14 and 0.08±0.08,for the Snellen and ETDRS charts,respectively.Reproducibility,expressed as test-retest variability,was superior in the ETDRS charts：0.23±0.17 and 0.11±0.09 log MAR units,for the Snellen and ETDRS charts,respectively.·CONCLUSION：A comparison of true（assigned）VA to measured VA,demonstrated,on average,better accuracy and reproducibility of the ETDRS chart,but at the penalty of significantly longer test duration.These differences were most pronounced in the low VA range.The reproducibility using a simulation approach is in line with reproducibility values found in several clinical studies.

Computer Simulation of Thermal-Mechanical Processing

Supported by the high-speed SGI engineering workstation and the general MARCTM software, a system is developed to simulate the hot deformation process and the cooling process after deformation in the forging of Cr12 steel on the basis of elastic-plastic FEM techniques with coupled thermal-mechanical-microstructural alteration. In this system, a mathematical model, obtained by plentiful physical simulation experiments on Gleeble 1500 thermomechanical simulator, is introduced to describe the changes in microstructure and properties of steels. This system is proved to be reliable to simulate the thermal field and stress field as well as the microstructure of Cr12 steel during the forging process. It can also be used to optimize and control the forging process.

Dynamic Monitoring of Plant Cover and Soil Erosion Using Remote Sensing, Mathematical Modeling, Computer Simulation and GIS Techniques

Dynamic monitoring of plant cover and soil erosion often uses remote sensing data, especially for estimating the plant cover rate (vegetation coverage) by vegetation index. However, the latter is influenced by atmospheric effects and methods for correcting them are still imperfect and disputed. This research supposed and practiced an indirect, fast, and operational method to conduct atmospheric correction of images for getting comparable vegetation index values in different times. It tries to find a variable free from atmospheric effects, e.g., the mean vegetation coverage value of the whole study area, as a basis to reduce atmospheric correction parameters by establishing mathematical models and conducting simulation calculations. Using these parameters, the images can be atmospherically corrected. And then, the vegetation index and corresponding vegetation coverage values for all pixels, the vegetation coverage maps and coverage grade maps for different years were calculated, i.e., the plant cover monitoring was realized. Using the vegetation coverage grade maps and the ground slope grade map from a DEM to generate soil erosion grade maps for different years, the soil erosion monitoring was also realized. The results show that in the study area the vegetation coverage was the lowest in 1976, much better in 1989, but a bit worse again in 2001. Towards the soil erosion, it had been mitigated continuously from 1976 to 1989 and then to 2001. It is interesting that a little decrease of vegetation coverage from 1989 to 2001 did not lead to increase of soil erosion. The reason is that the decrease of vegetation coverage was chiefly caused by urbanization and thus mainly occurred in very gentle terrains, where soil erosion was naturally slight. The results clearly indicate the details of plant cover and soil erosion change in 25 years and also offer a scientific foundation for plant and soil conservation.

The Computer Simulation System for Range Distribution of various Implantat

In this paper, the integrated software system named PRDII(Project Range Distribution of Ion Implantation), which is based on the transport theory and Monte Carlo method and is developed by ourselves for range distribution of ion implantation, is introduced. The system generally possess versatility., efficiency and practicality. As for versatility, the system can build and utilize the parameter bank of various ions and material bank of various parts, can calculate the range distributions of implanted ions in the target for various conditions, such as for different incident ions, for different compositions and shapes of targets, for different energies.. doses and angles of incidence; As for efficiency, the computations are accelerated greatly by using some numerical simulating formulae instead of numerical iterative solutions in key procedure and using fixed fly path instead of random fly path; As for practicality, the preassumptions of the simulation are more close to the reality and the simulating results are more accurate in that the sputtering and the dynamic changes of target composition during penetration are considered and the advanced Monte Carlo method is used. Compared to other similar software, such as famous TRIM[1] and SASAMAL[2], it is more beautiful for interface, more convenient for operation, It can call, compute.. compare.. comment, copy and print all curves needed, and the simulating results consist with the experiments very well.

COMPUTERIZED SIMULATION OF MOLTEN SALT SOLUTION OF Li,KF,Cl SYSTEM BY MOLECULAR DYNAMIC METHOD

The structure and properties of molten salt solution o J Li,K|F,Cl system have been investiged by computerized simulation of molecular dynamic method.The partial RDF,the partial molar energy of mixing and the diffusion coeffients of Li^+,K^+,F^- and Cl^- have been calculated. The results are in agreement with the experimental values.The regularities of the distribution of ions and mieroscopic holes are discussed based on the results of computerized simulation.