A Molecular Dynamics Simulation of the Diffusivity of O2 in Supercritical Water

被引:15
作者
Ge, Song [1 ]
Zhang, Xiang-Xiong [1 ]
Chen, Min [1 ]
机构
[1] Tsinghua Univ, Dept Engn Mech, Beijing 100084, Peoples R China
关键词
Diffusivity; Molecular dynamics simulation; Oxygen; Supercritical water; SELF-DIFFUSION; COEFFICIENTS; TEMPERATURE; OXYGEN; GASES;
D O I
10.1007/s10765-010-0863-0
中图分类号
O414.1 [热力学];
学科分类号
摘要
Equilibrium molecular dynamics simulations were carried out to study the diffusion process of oxygen in supercritical water (SCW). Both infinite-dilution diffusion and Maxwell-Stefan (MS) mutual diffusion coefficients were calculated. The differences between the simulated Maxwell-Stefan diffusion coefficients and those predicted by the Darken equation were examined. It suggests that the velocity cross correlation function plays an important role in the oxygen-SCW mutual diffusion. The Darken equation may not be valid in predicting the Maxwell-Stefan diffusion coefficients for this mixture.
引用
收藏
页码:2176 / 2186
页数:11
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