Dynamic Monte Carlo and Molecular Dynamics Simulations of Transport Catalytic Materials

传输催化材料的动态蒙特卡罗和分子动力学模拟

• 批准号: 9122529
• 负责人: Muhammad Sahimi
• 金额: $ 8.9万
• 依托单位: University of Southern California
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1992
• 资助国家: 美国
• 起止时间: 1992-04-15 至 1995-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9122529&HistoricalAwards=false
• 关键词: Dynamic; Monte; Carlo; Molecular; Dynamics

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.

将进行系统的蒙特卡洛和分子动力学仿真研究，以进行柱状柱的扩散和吸附过程。 柱状粘土是一类新的催化材料，在化学上与沸石相似，但在形态上与沸石截然不同。 沸石一直是广泛的实验和理论研究的主题，而对柱状粘土的研究主要是实验性的。 与沸石相比，柱状场具有具有更大结构柔韧性的优点，即通过更改支柱的高度，大小和分布，可以针对特定的反应和/或分离应用进行优化柱状粘土的结构。 结果，为了充分利用这种结构柔韧性，重要的是要了解基本的热力学和传输特性及其对柱状纪念的物理化学特征的依赖，以及分子物种的物理化学特性，以及通过多孔培养基扩散的。 这项工作将系统地检查以下内容：1。通过各种大小，高度和支柱分布的柱子扩散3维分子。 2。在低流速（或密度）下以可逆和不可逆的吸附扩散。 3。通过分子间和表面力以及扩散分子的形状，大小和柔韧性的扩散和吸附的变化。 4。蒙特卡洛和分子动力学的比较结果，以建立MC模拟时间与MD时间（如果有）之间的关系。 5。多孔介质中多组分扩散的研究和相互扩散性的评估。