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Citation: QIN Xing, ZHANG Bing-Jian, ZHANG Hui, HU Wen-Xuan. Diffusivity of Liquid Mixture Confined in Silicate Pore by Molecular Dynamic Simulation[J]. Acta Physico-Chimica Sinica, ;2005, 21(03): 315-318. doi: 10.3866/PKU.WHXB20050318 shu

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

1.
Department of Chemistry, Zhejiang University, Hangzhou　310027;　Department of Earth Science, Nanjing University, Nanjing　210093

Received Date: 28 July 2004
Available Online: 15 March 2005

Diffusivities of equal proportion liquid mixture is studied by computer simulation confined in silicate pore. The diffusivities of liquid ar n 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 ar n 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 ar n and krypton binary mixture and be used in industry.
- Molecular dynamic; Diffusivity coefficient; Mixture; Silicate
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