一维沸石通道中烃类分子扩散中边界效应的重要性
Importance of boundary effects in diffusion of hydrocarbon molecules in a one-dimensional zeolite channel
摘要：
Czaplewski { \sl et al.}实验研究了丙烷和甲苯分子在窄的、有效的一维沸石孔内的单列扩散。使用随机格子气方法，我们获得了单组分加载情况下该过程的分析描述。我们表明，一个很好的定量协议的碳氢化合物分子的解吸温度的实验数据可以得到，如果从边界的解吸过程是与一个更高的活化能比在散装的扩散过程。我们还提出了动力学蒙特卡罗模拟结果表明，在协议的实验结果，由于单列扩散的分子的相互堵塞的影响的双组分加载。
英文摘要：
Single-file diffusion of propane and toluene molecules inside a narrow, effectively one-dimensional zeolite pore was experimentally studied by Czaplewski {\sl et al.} Using a stochastic lattice gas approach, we obtain an analytical description of this process for the case of single-component loading. We show that a good quantitative agreement with the experimental data for the desorption temperature of the hydrocarbon molecules can be obtained if the desorption process from the boundary is associated with a higher activation energy than the diffusion process in the bulk. We also present Dynamical Monte Carlo simulation results for two-component loading which demonstrate in agreement with the experimental findings the effects of mutual blockage of the molecules due to single-file diffusion.
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