受限于ITQ-3(ITE)中的Ar和CH_4扩散特性的分子动力学模拟

Molecular Dynamics Simulation on Diffusion Properties of Argon and Methane in Zeolite ITQ-3

用分子动力学方法模拟了Ar和CH4在二维分子筛(ITQ-3)中的扩散行为,考察了两分子随时间变化的均方位移(MSD)图,并分别计算了随温度变化扩散系数的变化。总体来看,两种分子均是随温度的升高扩散系数增大,基本符合Einstein法求算扩散系数,其中Ar的扩散系数比CH4的小,同时表明了分子动力学模拟方法可以很好的测量分子的扩散系数,是一个有效的理论计算方法。

The molecular dynamics simulation was conducted to study the diffusion of Ar and CH4 in the two-dimensional zeolite ITQ-3,and the shape of the mean square displacement for two molecules along with the change of time was explored. Meanwhile,the diffusion coefficient changes were study respectively with the temperature change.Overall,as the temperature increased,the diffusion coefficients increased,and in line with Einstein method to calculate diffusion coefficient,Ar of the diffusion coefficient was smaller than the CH4,at the same time it showed that the molecular dynamics simulation method can be a good measure of molecular diffusion coefficient and an effective method of theoretical calculation.