Molecular Thermodynamics of Adsorption in Disordered Porous Materials

9417649被吸附在多孔性材料中的流体的蒙森热力学性质因多孔性材料的几何形状所产生的限制而显著改变。这在纯流体的吸附平衡和混合物的选择性吸附中起着重要的作用。对这种现象的理论研究大多局限于分子模型，在分子模型中，多孔材料具有定义良好且简单表征的几何结构。这项建议关注的是，如果材料的微观结构不那么容易定义或表征会发生什么。在从吸附分离到催化再到油藏建模的实际应用中，这种材料是规则而不是例外。这项工作包括进一步发展无序多孔材料的分子模型和利用分子模拟研究吸附平衡。这将伴随着团簇展开、积分方程式和平均场理论的发展和应用。我们还将探讨这类体系中相平衡的本质。***

9417649 Monson Thermodynamic properties of a fluid adsorbed in a porous material are substantially modified by the confinement created by the geometry of the porous material. This plays an important role in adsorption equilibrium for pure fluids and in selective adsorption from mixtures. Theoretical studies of such phenomena have been mostly restricted to molecular models in which the porous material has a well defined and simply characterized geometry. This proposal is concerned with what happens if the microstructure of the material is not so easily defined or characterized. Such materials are the rule rather than the exception in practical applications ranging from adsorption separations to catalysis to the modeling of oil reservoirs. The proposed work involves the further development of molecular models of disordered porous materials and studies of adsorption equilibrium using molecular simulation. This will be accompanied by the development and application of cluster expansion, integral equation and mean field theories. The nature of phase equilibrium in such systems will also be explored. ***