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A general forcefield for accurate phonon properties of metal-organic frameworks

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Title: A general forcefield for accurate phonon properties of metal-organic frameworks
Author(s): Bristow, JK
Skelton, JM
Svane, KL
Walsh, A
Gale, JD
Item Type: Journal Article
Abstract: We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal–organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account for anharmonic behaviour due to thermal expansion. Comparison to density functional theory calculations of properties such as Grüneisen parameters, bulk moduli and thermal expansion supports the accuracy of the derived forcefield model. Material properties are also reported in a full analysis of the lattice dynamics of an initial subset of structures including: MOF-5, IRMOF-10, UiO-66, UiO-67, NOTT-300, MIL-125, MOF-74 and MOF-650.
Publication Date: 30-Sep-2016
Date of Acceptance: 30-Sep-2016
URI: http://hdl.handle.net/10044/1/43682
DOI: http://dx.doi.org/10.1039/c6cp05106e
ISSN: 1463-9084
Publisher: Royal Society of Chemistry
Start Page: 29316
End Page: 29329
Journal / Book Title: Physical Chemistry Chemical Physics
Volume: 18
Copyright Statement: © 2016 The Authors. This Open Access Article is licensed under a Creative Commons Attribution 3.0 Unported Licence (https://creativecommons.org/licenses/by/3.0/).
Keywords: Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
CORRELATED MOLECULAR CALCULATIONS
GAUSSIAN-BASIS SETS
THERMAL-CONDUCTIVITY
DYNAMICS SIMULATIONS
FIELD
PROGRAM
MECHANICS
MINIMIZATION
CHARMM
ENERGY
Chemical Physics
02 Physical Sciences
03 Chemical Sciences
Publication Status: Published
Appears in Collections:Faculty of Engineering
Materials



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