Host–guest interactions in framework materials: Insight from modeling

        The performance of metal–organic and covalent organic framework materials in sought-after applications—capture, storage, and delivery of gases and molecules, and separation of their mixtures—heavily depends on the host–guest interactions established inside the pores of these materials. Computational modeling provides information about the structures of these host–guest complexes and the strength and nature of the interactions present at a level of detail and precision that is often unobtainable from experiment. In this Review, we summarize the key simulation techniques spanning from molecular dynamics and Monte Carlo methods to correlate ab initio approaches and energy, density, and wavefunction partitioning schemes. We provide illustrative literature examples of their uses in analyzing and designing organic framework hosts. We also describe modern approaches to the high-throughput screening of thousands of existing and hypothetical metal–organic frameworks (MOFs) and covalent organic frameworks (COFs) and emerging machine learning techniques for predicting their properties and performances. Finally, we discuss the key methodological challenges on the path toward computation-driven design and reliable prediction of high-performing MOF and COF adsorbents and catalysts and suggest possible solutions and future directions in this exciting field of computational materials science.


Filename: 2023_Ernst_CPRev.pdf 

Format: PDF document

Size: 9.7 MB


DOI: 10.1063/5.0144827

Research Groups: Computational Carbon Chemistry

Publication type: Journal

Journal: Chemical Physics Reviews

Citation: Chemical Physics Reviews 4(4),041303

Date Published: 1st Dec 2023

Registered Mode: by DOI

Authors: Michelle Ernst, Jack D. Evans, Ganna Gryn'ova

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Ernst, M., Evans, J. D., & Gryn'ova, G. (2023). Host–guest interactions in framework materials: Insight from modeling. In Chemical Physics Reviews (Vol. 4, Issue 4). AIP Publishing.

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Created: 23rd Oct 2023 at 11:59

Last updated: 11th Mar 2024 at 13:32

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