Transferable force field for metal-organic frameworks from first-principles

BTW-FF

Jessica K. Bristow, Davide Tiana, Aron Walsh

Research output: Contribution to journalArticle

46 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4644-4652
Number of pages9
JournalJournal of Chemical Theory and Computation
Volume10
Issue number10
DOIs
Publication statusPublished - 2014 Oct 14

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field theory (physics)
Metals
Ligands
metals
ligands
Vibrational spectra
coordination polymers
bulk modulus
Specific heat
Thermal expansion
Density functional theory
Structural properties
thermal expansion
Materials properties
Polymers
Elastic moduli
specific heat
mechanical properties
density functional theory
Mechanical properties

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

Cite this

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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.",
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Transferable force field for metal-organic frameworks from first-principles : BTW-FF. / Bristow, Jessica K.; Tiana, Davide; Walsh, Aron.

In: Journal of Chemical Theory and Computation, Vol. 10, No. 10, 14.10.2014, p. 4644-4652.

Research output: Contribution to journalArticle

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