Molecular Thermodynamics of Adsorption

用分子动力学方法研究了气体在固体表面的吸附 理论 主要重点是了解 表面结构和吸附物-吸附物相互作用的影响， 吸附平衡 两个相辅相成的重点正在努力实现。 的 第一，发展和应用的理论， 多组分体系的吸附平衡。 特别 兴趣是表面结构对非理想行为的影响， 吸附溶液 第二个重点是分子 基于吸附层的计算机模拟。 在高度上的层 结构化表面。 这项工作将扩展到多组分 系统和多层吸附。

Adsorption of gases on solid surfaces is studied using molecular theory. The primary focus is on understanding the relationship between effects of surface structure and adsorbate-adsorbate interactions in adsorption equilibria. Two complementary thrusts are pursued. The first concerns the development and application of theories of adsorption equilibria for multicomponent systems. Of particular interest is the influence of surface structure on non-ideal behavior in adsorbed solutions. The second thrust is concerned with the molecular based computer simulation of adsorbed layers. The layers on highly structured surfaces. This work will be extended to multicomponent systems and multilayer adsorption.