Modeling Amorphous Porous Materials and Confined Fluids

Abstract

AbstractMany of the porous materials used in laboratory and industrial processes do not have simple regular or crystalline structures. This greatly complicates efforts to characterize them and to understand and optimize their performance for particular applications. This review surveys recent efforts to use simulation and modeling to better understand the structure and performance of several classes of materials, including phase-separated glasses, sol-gel–derived materials, templated silica materials, and activated carbons. Approaches to modeling these materials fall generally into two classes: reconstructions, which generate models based on experimental measurements, and mimetic simulations, which attempt to model the preparation of the materials. While significant progress has been made in many respects, both reconstructive and mimetic transferred currently available are often computationally intensive and not easily transferable between different classes of materials. Finally, since gas adsorption is used widely as a characterization tool for amorphous porous materials and is often the focus of the materials' application, recent developments in simulation and theory appropriate to the study of capillary phenomena in amorphous porous materials are reviewed.