作业帮英语翻译摘 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
来源：学生作业帮 编辑：作业帮 分类：英语作业 时间：2024/06/06 21:09:01
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.
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.
Pick to
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.
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.