摘要
采用常温常压(NPT)系综分子动力学方法模拟了298.15K、0.1013MPa条件下水的密度和自扩散系数,模拟结果与实验值一致,相对误差分别为1.74%和3.83%。
Molecular dynamics simulation of water was performed to predict density and self - diffusion coefficient in NPT ensemble at 298.15 K and 0. 1013 Mpa. The simulating results of density and self - diffusion coefficient were agreed well with experimental values and the relative error were 1.47% and 3.83% respectively.
出处
《云南化工》
CAS
2007年第3期4-5,共2页
Yunnan Chemical Technology
基金
国家自然科学基金(No.50576028)
关键词
水
分子动力学
分子模拟
water
molecular dynamics
molecular simuhtion
