碳氢化合物混合物在一维沸石通道中的扩散：排阻模型方法
Diffusion of a hydrocarbon mixture in a one-dimensional zeolite channel: an exclusion model approach
摘要：
沸石孔道可作为有效的油气圈闭。早期的实验（Czaplewski { \sl et al.}，2002）表明，大芳族分子（甲苯）的存在阻碍了轻质烃分子（丙烷）在沸石样品的窄孔内的扩散。因此，丙烷的脱附温度在二元混合物中明显高于在单组分情况下。为了进一步深入了解这些结果，我们使用一个简单的格子气模型的硬核颗粒的扩散来描述两种分子在一维沸石通道的扩散运输。我们的动态蒙特卡罗模拟表明，考虑到单分子扩散系数对温度的阿耳忒修斯依赖性，可以解释许多显着的特点，在实验中观察到的程序升温脱附曲线。然而，在实验曲线和我们的模拟数据的更密切的比较，我们发现，它是不可能重现的更高的丙烷电流比甲苯电流附近的解吸峰在实验中看到的。我们认为这是由于违反了严格的单文件行为。
英文摘要：
Zeolite channels can be used as effective hydrocarbon traps. Earlier experiments (Czaplewski {\sl et al.}, 2002) show that the presence of large aromatic molecules (toluene) block the diffusion of light hydrocarbon molecules (propane) inside the narrow pore of a zeolite sample. As a result, the desorption temperature of propane is significantly higher in the binary mixture than in the single component case. In order to obtain further insight into these results, we use a simple lattice gas model of diffusion of hard-core particles to describe the diffusive transport of two species of molecules in a one-dimensional zeolite channel. Our dynamical Monte Carlo simulations show that taking into account an Arrhenius dependence of the single molecule diffusion coefficient on temperature, one can explain many significant features of the temperature programmed desorption profile observed in experiments. However, on a closer comparison of the experimental curve and our simulation data, we find that it is not possible to reproduce the higher propane current than toluene current near the desorption peak seen in experiment. We argue that this is caused by a violation of strict single-file behavior.
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