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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.
Acknowledgements
The authors gratefully thank the computational resources provided from the Ohio Supercomputer Center (OSC) [Citation196]. Many of the discussed studies in this article were supported by OSC.
Disclosure statement
No potential conflict of interest was reported by the authors.