Affiliation:
1. Department of Chemical and Biological Engineering Northwestern University Evanston IL 60208 USA
2. Department of Micro Nano and Bioprocess Engineering Faculty of Chemistry Wroclaw University of Science and Technology 50‐370 Wroclaw Poland
3. Department of Chemical and Biological Engineering University at Buffalo, The State University of New York Buffalo NY 14260 USA
Abstract
AbstractThis review spotlights the role of atomic‐level modeling in research on metal‐organic frameworks (MOFs), especially the key methodologies of density functional theory (DFT), Monte Carlo (MC) simulations, and molecular dynamics (MD) simulations. The discussion focuses on how periodic and cluster‐based DFT calculations can provide novel insights into MOF properties, with a focus on predicting structural transformations, understanding thermodynamic properties and catalysis, and providing information or properties that are fed into classical simulations such as force field parameters or partial charges. Classical simulation methods, highlighting force field selection, databases of MOFs for high‐throughput screening, and the synergistic nature of MC and MD simulations, are described. By predicting equilibrium thermodynamic and dynamic properties, these methods offer a wide perspective on MOF behavior and mechanisms. Additionally, the incorporation of machine learning (ML) techniques into quantum and classical simulations is discussed. These methods can enhance accuracy, expedite simulation setup, reduce computational costs, as well as predict key parameters, optimize geometries, and estimate MOF stability. By charting the growth and promise of computational research in the MOF field, the aim is to provide insights and recommendations to facilitate the incorporation of computational modeling more broadly into MOF research.
Funder
National Science Foundation
Narodowa Agencja Wymiany Akademickiej
Directorate for Engineering
Subject
Electrochemistry,Condensed Matter Physics,Biomaterials,Electronic, Optical and Magnetic Materials
Cited by
1 articles.
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