摘要
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.
出处
《广东化工》
CAS
2013年第13期260-260,67,共2页
Guangdong Chemical Industry
基金
海南省自然科学基金项目(212014)
海南师范大学博士教授科研启动基金(00203020218)
关键词
氨
高压
自扩散系数
分子动力学模拟
ammonia
high pressure
self-diffusion coefficient
molecular dynamics simulation