Simulating the structural phase transitions of metal-organic frameworks with control over the volume of nanocrystallites.

ABSTRACT: Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed. However, to account for the finite size and surface effects affecting the phase transition mechanism, the simulation of non-periodic nanocrystallite (NC) models without the constraint of PBCs is an important alternative. In this study, we present an approach allowing the analysis and control of the volume of finite-size structures during MD simulations by a tetrahedral tessellation of the (deformed) NC's volume. The method allows for defining t

SUBMITTER: Schaper L 

PROVIDER: S-EPMC10613269 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature