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.

原子级精准模拟已成为纳米多孔材料实验研究的重要补充手段。晶态多孔材料结构的大型数据库已问世多年，这类资源显著加快了针对各类该类材料的建模研究进程。然而，尽管无定形纳米多孔材料在诸多应用中具备重要价值，其模拟研究的进展却相对迟缓。此前该领域的研究多集中于单个乃至极少数几种模型结构，部分原因在于这类结构的构建本身极具挑战性。本研究构建了一个包含205个原子级精准模型的无定形纳米多孔材料数据库，这些模型取自既往发表的文献，涵盖碳基材料、聚合物、干酪根（kerogens）及其他材料类别。我们为每种材料计算了丰富的物理性质，包括材料内部孔隙的多项特征，以及单组分和双组分气体吸附的模拟结果。通过公开提供这类多样化结构的数据集，本数据库将助力加速原子级精准模拟的应用，以探索与无定形纳米多孔材料相关的各类研究问题。