The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation

Published

August 8, 2019

Author(s)

Arni Sturluson, Melanie Huynh, Alec Kaija, Caleb Laird, Sunghyun Yoon, Feier Hou, Zhenxing Feng, Christopher E. Wilmer, Yamil J. Colon, Yongchul G. Chung, Daniel Siderius, Cory M. Simon

Abstract

Metal-organic frameworks (MOFs) are highly tunable, extended-network, crystalline, nanoporous materials with applications in gas storage, separations, and sensing. We review how molecular models and simulations of gas adsorption in MOFs have lucidly impacted the discovery of performant MOFs for methane, hydrogen, and oxygen storage, xenon, carbon dioxide, and chemical warfare agent capture, and xylene enrichment. Particularly, we highlight how large, open databases of MOF crystal structures, post-processed for molecular simulations, are a platform for computational materials discovery. We pontificate how to orient research efforts to routinize the computational discovery of MOFs for adsorption-based engineering applications.

Citation

Molecular Simulation

Volume

45

Issue

14-15

Pub Type

Journals

Download Paper

https://doi.org/10.1080/08927022.2019.1648809

Local Download

Keywords

molecular simulation , materials discovery , metal-organic framework , adsorption

Citation

Sturluson, A. , Huynh, M. , Kaija, A. , Laird, C. , Yoon, S. , Hou, F. , Feng, Z. , Wilmer, C. , Colon, Y. , Chung, Y. , Siderius, D. and Simon, C. (2019), The role of molecular modeling & simulation in the discovery and deployment of metal-organic frameworks for gas storage and separation, Molecular Simulation, [online], https://doi.org/10.1080/08927022.2019.1648809, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=927674 (Accessed October 13, 2025)