Acta Phys. -Chim. Sin. ›› 2005, Vol. 21 ›› Issue (03): 315-318.doi: 10.3866/PKU.WHXB20050318

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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

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