The Role of Molecular Modelling and Simulation in the Discovery and Deployment of Metal-organic Frameworks for Gas Storage and Separation

Overview

Journal Mol Simul

Publisher Gordon And Breach

Date 2019 Oct 4

PMID 31579352

Citations 12

Authors

Arni Sturluson

Melanie T Huynh

Alec R Kaija

Caleb Laird

Sunghyun Yoon

Feier Hou

Zhenxing Feng

Christopher E Wilmer

Yamil J Colon

Yongchul G Chung

Daniel W Siderius

Cory M Simon

Affiliations

Soon will be listed here.

Abstract

Metal-organic frameworks (MOFs) are highly tuneable, 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 informed 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 to enable molecular simulations, are a platform for computational materials discovery. We discuss how to orient research efforts to routinise the computational discovery of MOFs for adsorption-based engineering applications.

Citing Articles

An automated protocol to construct flexibility parameters for classical forcefields: applications to metal-organic frameworks.

Ghanavati R, Escobosa A, Manz T RSC Adv. 2024; 14(31):22714-22762.

PMID: 39035129 PMC: 11258866. DOI: 10.1039/d4ra01859a.

Gas adsorption and framework flexibility of CALF-20 explored via experiments and simulations.

Oktavian R, Goeminne R, Glasby L, Song P, Huynh R, Qazvini O Nat Commun. 2024; 15(1):3898.

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Flat-Histogram Monte Carlo Simulation of Water Adsorption in Metal-Organic Frameworks.

Siderius D, Hatch H, Shen V J Phys Chem B. 2024; 128(19):4830-4845.

PMID: 38676704 PMC: 11175621. DOI: 10.1021/acs.jpcb.4c00753.

Temperature Extrapolation of Henry's Law Constants and the Isosteric Heat of Adsorption.

Siderius D, Hatch H, Shen V J Phys Chem B. 2022; 126(40):7999-8009.

PMID: 36170675 PMC: 9808984. DOI: 10.1021/acs.jpcb.2c04583.

A collection of forcefield precursors for metal-organic frameworks.

Chen T, Manz T RSC Adv. 2022; 9(63):36492-36507.

PMID: 35539031 PMC: 9075174. DOI: 10.1039/c9ra07327b.

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