文献类型：期刊文献

英文题名：Molecular dynamics simulation of diffusion coefficients of Ar-Kr system and its temperature dependence

作者：Yan, LM; Yan, QL; Liu, HL; Rong, ZM; Hu, Y

机构：[1]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China

年份：1997

卷号：18

期号：12

起止页码：2026

外文期刊名：CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000071087500030)】；

语种：英文

外文关键词：Ar-Kr solution system; molecular dynamics simulation; diffusion coefficients; velocity correlation function; mean square displacement

摘要：Molecular dynamics simulation has been used to determine the self-diffusion coefficients D-1, D-2 and mutual diffusion coefficient D-12 of Ar-Kr system at different temperatures both from the Green-Kubo integrals over the velocity correlation function and from the Einstein relations for the mean square displacement. Good agreements were obtained between the diffusion coefficients from the two methods. The temperature dependence of all the diffusion coefficients is D=D(0)e(-E/RT).