Molecular Thermodynamics of Adsorption in Disordered Porous Materials

蒙森9417649 吸附在多孔材料中的流体的热力学性质通过由多孔材料的几何形状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作用。 这种现象的理论研究主要局限于分子模型，其中多孔材料具有明确定义和简单表征的几何形状。 该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。 这些材料在实际应用中是规则而不是例外，从吸附分离到催化到油藏建模。 建议的工作涉及无序多孔材料的分子模型的进一步发展和使用分子模拟的吸附平衡研究。 这将伴随着集团展开、积分方程和平均场理论的发展和应用。 在这样的系统相平衡的性质也将进行探讨。 ***

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. ***