Computational discovery of nanoporous materials for energy- and environment-related applications
Journal
Molecular Simulation
Journal Volume
45
Journal Issue
14-15
Pages
1122-1147
Date Issued
2019
Author(s)
Abstract
Our society is currently facing critical energy and environment issues, due to the consistent increase in the usage of fossil fuels and anthropogenic activities. One of the viable solutions is to develop better materials to enable more energy-efficient processes for various applications, including gas separations, energy storage, desalination, etc. Nanoporous materials such as zeolites, metal–organic frameworks (MOFs), and nanoporous graphene have drawn considerable attention as promising candidates in these applications owing to many of their favourable properties. Moreover, the tunability of porous materials results in essentially infinitely large number of possible candidates. While such vast materials space provides great opportunities, it also imposes a significant challenge on the selection of promising candidates. To this end, computational methods, such as molecular simulations, can play an important role in facilitating the discovery and design of optimal materials. In this review, we introduce several computational studies conducted for large-scale materials screenings for gas separations and for the discovery of novel membranes for water filtrations. Furthermore, in light of the importance of molecular force fields for reliable computational predictions, we also discuss some recent developments in this field. Overall, this article discusses the recent advances of computational material discoveries and methodology developments. ? 2019, ? 2019 Informa UK Limited, trading as Taylor & Francis Group.
Subjects
Desalination
Energy efficiency
Fossil fuels
Gas permeable membranes
Nanopores
Plasma interactions
Porous materials
Water filtration
Zeolites
Computational materials
Computational predictions
Energy and environment
Energy-efficient process
Force field development
Gas separations
Nano-porous materials
Water desalination
Oil field equipment
Type
journal article