Transferable force field for metal-organic frameworks from first-principles: BTW-FF

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Bristow, Jessica K.
Tiana, Davide
Walsh, Aron
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American Chemical Society (ACS)
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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.
Molecular-dynamics simulations , Zeolitic imidazolate framework-8 , Ab-initio , CO2 adsorption , Mechanics , Storage , MOFS , Model , Performance , Stability
Bristow, J. K., Tiana, D. and Walsh, A. (2014) 'Transferable Force Field for Metal–Organic Frameworks from First-Principles: BTW-FF', Journal of Chemical Theory and Computation, 10(10), pp. 4644-4652. doi: 10.1021/ct500515h