Modeling Adsorption Equilibria in Porous and Heterogeneous Solids

分子理论将被应用于热力学， 在多孔和非均质固体中的吸附。 这项工作将 改进分离的基本热力学基础 基于从流体混合物的选择性吸附。 特别强调的是弥合以下方面的差距： 统计力学与工程的最新发展 应用. 两大重点是：1）发展 多孔介质中吸附平衡的解析表达式 固体和2）模型的发展的影响， 在非均相固体中吸附时的微观结构， 硅胶和活性炭。 解析解1- 三维模型将用于分析假设建立 现有的吸附模型，并将提供基础， 改善他们。 蒙特卡罗模拟详细的三个- 三维分子模型将用于确定 吸附剂微观结构对吸附的影响 均衡

Molecular theory will be applied to the thermodynamics of adsorption in porous and heterogeneous solids. This work will improve the fundamental thermodynamic basis for separations based upon selective adsorption form fluid mixtures. Particular emphasis is placed upon bridging the gap between recent developments in statistical mechanics and engineering applications. The two major thrusts are: 1) development of analytic expressions for adsorption equilibrium in porous solids and 2) the development of models for the influence of microstructure upon adsorption in heterogeneous solids such as silica gel and activated carbon. Analytic solutions of one- dimensional models will be used to analyze assumptions built into existing adsorption models and will provide a basis for improving them. Monte Carlo simulations of detailed three- dimensional molecular models will be used to determine the effect of microstructure of the adsorbent on the adsorption equilibrium.