Computational characterization and prediction of metal-organic framework properties

TL;DR

This review discusses computational methods used to predict and analyze the structures and properties of metal-organic frameworks, including structure prediction, property characterization, and fluid adsorption simulations.

Contribution

It provides a comprehensive overview of computational techniques applied to MOFs, highlighting recent advances and applications in property prediction and screening.

Findings

Overview of quantum and classical simulation methods

Methods for predicting crystal structures and properties

Insights into fluid adsorption in MOFs

Abstract

In this introductory review, we give an overview of the computational chemistry methods commonly used in the field of metal-organic frameworks (MOFs), to describe or predict the structures themselves and characterize their various properties, either at the quantum chemical level or through classical molecular simulation. We discuss the methods for the prediction of crystal structures, geometrical properties and large-scale screening of hypothetical MOFs, as well as their thermal and mechanical properties. A separate section deals with the simulation of adsorption of fluids and fluid mixtures in MOFs.