摘要
采用分子动力学模拟方法,系统地研究了宽广的温度和压力范围内N,N-二甲基乙酰胺的密度和自扩散系数。结果表明,自扩散系数的模拟值与文献实验值吻合得很好,平均相对误差为5.0%。
Density, self-diffusion coefficients and structural properties of N,N-dimethylacetamide have been studied by molecular dynamics simulation over wide temperature and pressure range. The results showed that the simulation results agreed well with the experiment of diffusion, and the average relative deviations is 5.0 %.
出处
《广东化工》
CAS
2015年第12期19-20,共2页
Guangdong Chemical Industry
基金
国家自然科学基金(B060902/21266007)
关键词
N
N-二甲基乙酰胺
高压
密度
自扩散系数
分子动力学模拟
N,N-dimethylacetamide
high pressure
density
self-diffusioncoefficient
molecular dynamicssimulation
