Computation of Finite Temperature Mechanical Properties of Zeolitic Imidazolate Framework Glasses by Molecular Dynamics
Nicolas Castel, François‐Xavier Coudert
Abstract
Mechanical properties of amorphous phases of metal–organic frameworks (MOFs), such as MOF glasses, are difficult to determine experimentally. Moreover, computational characterization is limited by the level of theory chosen for the description of interatomic interactions and is often computationally expensive. In this work, we have extensively investigated the computation of finite temperature mechanical properties of ZIF-4 in the crystal and glass phases. We critically assessed computational methodologies including ab initio molecular dynamics, reactive force fields, and classical force fields, based on a variety of glass models. We find that ZIF-4 glasses have a larger bulk modulus than the crystal and confirm previous studies that the density is larger for the glass phases. Moreover, we confirm in the case of zeolitic imidazolate framework (ZIF) glasses the relationship between density and bulk modulus, showing that obtaining models of correct density is key to the prediction of physical properties for these systems.