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.
Bibliographical noteFunding Information:
J. K. B. is funded by the EPSRC (Grant no. EP/G03768X/1). J. D. G. thanks the Australian Research Council for funding under the Discovery Programme, as well as the Pawsey Supercomputing Centre and NCI for the provision of computing resources. A. W. acknowledges support from the Royal Society University Research Fellowship scheme. K. L. S. is funded under ERC Starting Grant 277757 and J. M. S. is funded under EPSRC Grant no. EP/K004956/1. The work benefited from the high performance computing facility, Balena, at the University of Bath, and access to the ARCHER supercomputer through membership of the HPC Materials Chemistry Consortium (EP/L000202).
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry