英语翻译摘 要采用Lennard-Jones(12-6) 势对正则系综(NVT)下Kr晶胞熔化和凝固过程进行了细致的分子动力学模拟,以预测其熔点.通过模拟选择最优的截断半径和最优的时间步长.将固相的Kr晶体导入

英语翻译摘 要采用Lennard-Jones(12-6) 势对正则系综(NVT)下Kr晶胞熔化和凝固过程进行了细致的分子动力学模拟,以预测其熔点.通过模拟选择最优的截断半径和最优的时间步长.将固相的Kr晶体导入
英语翻译
摘 要
采用Lennard-Jones(12-6) 势对正则系综(NVT)下Kr晶胞熔化和凝固过程进行了细致的分子动力学模拟,以预测其熔点.通过模拟选择最优的截断半径和最优的时间步长.将固相的Kr晶体导入系统,从80k逐步升温到140k,利用径向分布函数判断Kr的熔点；将液相的Kr晶体导入系统,从130k逐步降温到30k,利用径向分布函数判断Kr的凝固点,并将模拟结果与实验和文献结果进行比较,分析熔点和凝固点误差产生的主要是受到真空条件的影响,同时超晶胞尺寸的大小、步长的选取以及其他模拟参量也会对模拟结果产生影响.

英语翻译摘 要采用Lennard-Jones(12-6) 势对正则系综(NVT)下Kr晶胞熔化和凝固过程进行了细致的分子动力学模拟,以预测其熔点.通过模拟选择最优的截断半径和最优的时间步长.将固相的Kr晶体导入
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Adopt Lennard - Jones (12-6) potential of canonical ensemble (NVT) next Kr crystal cell melting and solidification process of molecular dynamics simulation,carefully to predict its melting point.Through the simulation selecting optimal truncation radius and the optimal time step.Will the Kr crystal import solid-phase 80k gradually warming system,starting with a radial distribution 140k,to judge the melting point of Kr () function; Will the Kr crystals into liquid 130k gradually cooling system,starting with a radial distribution to 30k,the freezing points,judge Kr () function and the simulation results with experimental results were compared with literature,analyzes the melting point and freezing points errors are mainly by vacuum condition the influence,and super crystal cell size of step length selection and other,may also simulated parameter simulation results have an impact.

Using Lennard-Jones (12-6) potential of canonical ensemble (NVT) crystal cell Kr melting and solidification process began a molecular dynamics simulation, in order to predict the melting point. Throug...

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Using Lennard-Jones (12-6) potential of canonical ensemble (NVT) crystal cell Kr melting and solidification process began a molecular dynamics simulation, in order to predict the melting point. Through the simulation to choose the optimum truncation radius and the optimal time step. Will the Kr crystals into solid phase, from 80 k system gradually warming to 140 k, with a radial distribution function of the melting point of Kr judgment; Will the liquid crystal into system, from Kr 130 k gradually cooling to 30 k, with a radial distribution function, and the freezing point of Kr judgment will be the simulation results with experimental results were compared and literature, melting point and analysis of the errors made about mainly by vacuum condition the influence, and at the same time the crystal cell size, the size of the step length selection and other parameters of the simulation to the simulation results have an impact.

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