截断半径对氨自扩散系数影响的模拟研究

Molecular Dynamics Simulation of Influence of Cutoff Radius on Self-diffusion Coefficients of Ammonia

运用分子动力学模拟方法,分别设置范德华力截断半径为0.8 nm和1.1 nm,研究了氨在较宽温度和压力范围的分子自扩散系数。结果表明,采用不同的截断半径得到的自扩散系数相近,与文献实验值吻合得很好。

Self-diffusion coefficients of ammonia over wide range of temperature and pressure have been studied by molecular dynamics simulation under 0.8 nm and 1.1 nm van der Waals cutoff radius.The research showed that the simulated self-diffusion coefficient of ammonia from different van der Waals cutoff radius were close,and they were consistent with the experimental value in literature.