Dynamic Monte Carlo and Molecular Dynamics Simulations of Transport Catalytic Materials

系统蒙特卡罗和分子动力学模拟 柱撑粘土中扩散和吸附过程的研究 将进行。 柱撑粘土是一种新型的 催化材料化学上类似，但形态上 与沸石非常不同。 Zealand一直是 广泛的实验和理论研究， 对柱撑粘土的研究主要是实验性的。 与沸石相比，柱撑粘土具有以下优点： 具有更大的结构灵活性，即通过改变 柱子的高度、大小和分布 柱撑粘土可针对特定反应进行优化 和/或分离应用。 因此，为了 充分利用这种结构灵活性， 了解基本的热力学和运输 性质及其对物理化学性质的依赖性 柱撑粘土的特性，以及那些 分子种类通过多孔介质扩散。 这项工作将系统地审查以下方面： 1. 三维分子通过柱撑- 粘土 各种大小、高度和分布的柱子。 2. 扩散与可逆和不可逆吸附 低 和高流速（或密度）。 3. 扩散和吸附随时间的变化 分子 和表面力，以及形状、大小和 灵活性 扩散的分子。 4. Monte Carlo和分子动力学结果的比较 到 建立MC模拟时间与 MD 时间，如果有的话。 5. 多孔介质中多组分扩散的研究 的 相互扩散系数的评估。

Systematic Monte Carlo and Molecular Dynamics simulation studies for diffusion and sorption processes in pillared-clays will be conducted. Pillared clays are a new class of catalytic material chemically similar to, but morphologically very different from, zeolites. Zeolites have been the subject of extensive experimental and theoretical studies while studies on the pillared clays are primarily experimental. Compared to zeolites, pillared-clays have the advantage of having more structural flexibility, that is, by changing the height, size and distribution of the pillars the structure of the pillared-clay can be optimized for particular reaction and/or separation applications. As a result, in order to fully exploit this structural flexibility, it is important to understand the fundamental thermodynamic and transport properties and their dependence on the physicochemical characteristics of the pillared-clays, as well as those of the molecular species diffusing through the porous medium. This work will systematically examine the following: 1. Diffusion of 3-Dimensional molecules through pillared- clay of various size, height and distribution of pillars. 2. Diffusion with reversible and irreversible adsorption at low and high flow rates (or densities). 3. The variation of diffusion and sorption with inter- molecular and surface forces and with the shape, size and flexibility of the diffusing molecules. 4. Comparison of Monte Carlo and Molecular Dynamics results to establish the relationship between MC simulation time and MD time, if any. 5. Studies of multicomponent diffusion in porous media and the evaluation of mutual diffusivities.