Volume 225, 2021

The micromechanical model to computationally investigate cooperative and correlated phenomena in metal–organic frameworks

Abstract

Computational insight into the impact of cooperative phenomena and correlated spatial disorder on the macroscopic behaviour of metal–organic frameworks (MOFs) is essential in order to consciously engineer these phenomena for targeted applications. However, the spatial extent of these effects, ranging over hundreds of nanometres, limits the applicability of current state-of-the-art computational tools in this field. To obtain a fundamental understanding of these long-range effects, the micromechanical model is introduced here. This model overcomes the challenges associated with conventional coarse-graining techniques by exploiting the natural partitioning of a MOF material into unit cells. By adopting the elastic deformation energy as the central quantity, the micromechanical model hierarchically builds on experimentally accessible input parameters that are obtained from atomistic quantum mechanical or force field simulations. As a result, the here derived micromechanical equations of motion can be adopted to shed light on the effect of long-range cooperative phenomena and correlated spatial disorder on the performance of mesoscale MOF materials.

Graphical abstract: The micromechanical model to computationally investigate cooperative and correlated phenomena in metal–organic frameworks

Associated articles

Supplementary files

Article information

Article type
Paper
Submitted
30 N’w 2019
Accepted
15 Sun 2020
First published
15 Sun 2020

Faraday Discuss., 2021,225, 271-285

The micromechanical model to computationally investigate cooperative and correlated phenomena in metal–organic frameworks

S. M. J. Rogge, Faraday Discuss., 2021, 225, 271 DOI: 10.1039/C9FD00148D

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