A Database of Porous Rigid Amorphous Materials

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.