Citation: Wang Dandan, Gao Ya, Yang Xiaofeng. Molecular Dynamics Simulation on Diffusion Properties of the Binary Components in Zeolite ITQ-3[J]. Chemistry, ;2016, 79(3): 268-271. shu

Molecular Dynamics Simulation on Diffusion Properties of the Binary Components in Zeolite ITQ-3

1.
School of Sciences, North University of China, Taiyuan 030051

Corresponding author: Wang Dandan,
Received Date: 18 July 2015
Available Online: 28 October 2015

The equilibrium molecular dynamic simulation was carried out to study the diffusion behavior of pure component and the binary components in zeolite ITQ-3. For pure Ar, the diffusion coefficient along the z direction is an increasing function as the loading increase and reaches a maximum value at some intermediate loading level, and then it decreases at higher loading level. But in the y direction, the diffusion coefficient decreases monotonically as increasing of the loading. For SF₆ and CF₄, the diffusion coefficients along the y direction were same as the function of Ar in the z direction. Then the diffusion coefficients of binary components SF₆/CF₄ in zeolite ITQ-3 had been studied using molecular dynamic simulation methods. It was noted that the diffusion coefficients of binary components retains the trend of their pure component, however CF₄ diffused much more slowly in the mixture than as a pure species. Compared to the pure SF₆, the diffusion coefficient of SF₆ in the mixture was increased. It appears to be due to the influence of coupling effect between diffusing species.
- Diffusion coefficient,
- Molecular dynamics,
- Zeolite ITQ-3
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沈阳化工大学材料科学与工程学院沈阳 110142