物理化学学报 >> 2005, Vol. 21 >> Issue (03): 315-318.doi: 10.3866/PKU.WHXB20050318

研究论文 上一篇    下一篇

硅酸盐岩石微孔中流体混合物扩散系数的分子动力学模拟

秦星; 张秉坚; 张晖; 胡文暄   

  1. 浙江大学化学系,杭州 310027; 南京大学地球科学系,南京 210093
  • 收稿日期:2004-07-28 修回日期:2004-11-08 发布日期:2005-03-15
  • 通讯作者: 张秉坚 E-mail:zbj@mail.hz.zj.cn

Diffusivity of Liquid Mixture Confined in Silicate Pore by Molecular Dynamic Simulation

QIN Xing; ZHANG Bing-Jian; ZHANG Hui; HU Wen-Xuan   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027; Department of Earth Science, Nanjing University, Nanjing 210093
  • Received:2004-07-28 Revised:2004-11-08 Published:2005-03-15
  • Contact: ZHANG Bing-Jian E-mail:zbj@mail.hz.zj.cn

摘要: 用计算机模拟研究了受限于硅酸盐岩石微孔中等摩尔氩氪流体混合物的扩散系数.为验证程序的正确性,分别将宏量条件下氩和氪的分子动力学模拟值与文献实验值进行了比较.然后,对受限于硅酸岩平板壁面中氩氪流体混合物的扩散系数进行了模拟计算.根据计算结果提出了五个不同对比壁间距下氩氪混合流体扩散系数的经验模型,这些模型可应用于工业估算.

关键词: 分子动力学, 扩散系数, 混合物, 硅酸盐岩石

Abstract: Diffusivities of equal proportion liquid mixture is studied by computer simulation confined in silicate pore. The diffusivities of liquid argon and krypton in the macrovolumen systems have been calculated by equilibrium molecular dynamic (EMD) simulations in order to prove the program’s validity. Additionally, the diffusivities of argon and krypton binary mixture confined in slit porous silicate have been computed by EMD simulation at different reduced densities and distances between two walls at room temperature (T=298 K). According to the simulation data, five experiential models are presented. The models can predict the diffusivities of argon and krypton binary mixture and be used in industry.

Key words: Molecular dynamic, Diffusivity coefficient, Mixture, Silicate