A Database of Porous Rigid Amorphous Materials

R Thyagarajan and DS Sholl, CHEMISTRY OF MATERIALS, 32, 8020-8033 (2020).

DOI: 10.1021/acs.chemmater.0c03057

Atomically detailed simulations have become an important complement to experimental studies of nanoporous materials. Large databases of crystalline porous material structures have been available for some years and these resources have significantly accelerated efforts to model diverse collections of these materials. Progress on simulating amorphous nanoporous materials, however, has been much slower, even though these materials have great importance in many applications. Previous studies on this topic have focused on one or at most a handful of model structures, in part, because creating these structures is intrinsically challenging. In this paper, we report a database of 205 atomically detailed models of amorphous nanoporous materials drawn from earlier literature, including carbons, polymers, kerogens, and other material classes. We computed a wide range of physical properties for each material, including multiple characteristics of the pores inside the material and simulations of single-component and binary gas adsorption. By making the structures of this diverse collection readily available, this database will help accelerate the use of atomically detailed simulations to explore a wide range of questions related to amorphous nanoporous materials.

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