Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF
Author(s)
Bristow, JK
Tiana, D
Walsh, A
Type
Journal Article
Abstract
We present an ab-initio derived force field to describe the structural and mechanical properties of metal–organic frameworks (or coordination polymers). The aim is a transferable interatomic potential that can be applied to MOFs regardless of metal or ligand identity. The initial parametrization set includes MOF-5, IRMOF-10, IRMOF-14, UiO-66, UiO-67, and HKUST-1. The force field describes the periodic crystal and considers effective atomic charges based on topological analysis of the Bloch states of the extended materials. Transferable potentials were developed for the four organic ligands comprising the test set and for the associated Cu, Zn, and Zr metal nodes. The predicted materials properties, including bulk moduli and vibrational frequencies, are in agreement with explicit density functional theory calculations. The modal heat capacity and lattice thermal expansion are also predicted.
Date Issued
2014-08-27
Date Acceptance
2014-08-01
Citation
Journal of Chemical Theory and Computation, 2014, 10 (10), pp.4644-4652
ISSN
1549-9626
Publisher
American Chemical Society
Start Page
4644
End Page
4652
Journal / Book Title
Journal of Chemical Theory and Computation
Volume
10
Issue
10
Copyright Statement
This is an open access article published under an ACS AuthorChoice License, which permits copying and redistribution of the article or any adaptations for non-commercial purposes.
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
MOLECULAR-DYNAMICS SIMULATIONS
ZEOLITIC IMIDAZOLATE FRAMEWORK-8
AB-INITIO
CO2 ADSORPTION
MECHANICS
STORAGE
MOFS
MODEL
PERFORMANCE
STABILITY
Chemical Physics
0307 Theoretical And Computational Chemistry
Publication Status
Published