Structural Properties of Metal-Organic Frameworks at Elevated Thermal Conditions via a Combined Density Functional Tight Binding Molecular Dynamics (DFTB MD) Approach.

ABSTRACT: The performance of different density functional tight binding (DFTB) methods for the description of six increasingly complex metal-organic framework (MOF) compounds have been assessed. In particular the self-consistent charge density functional tight binding (SCC DFTB) approach utilizing the 3ob and matsci parameter sets have been considered for a set of four Zn-based and two Al-based MOF systems. Moreover, the extended tight binding for geometries, frequencies, and noncovalent interactions (GFN2-xTB) approach has been considered as well. In addition to the application of energy minimizations of the respective unit cells, molecular dynamics (MD) simulations at constant temperature and pressure conditions (298.15 K, 1.013 bar) have been carried out to assess the performance of the different

SUBMITTER: Purtscher FRS 

PROVIDER: S-EPMC9884096 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature