Development of classical molecule-surface interaction potentials based on density functional theory calculations : investigation of force field representability
Johnston, Karen and Herbers, Claudia R. and van der Vegt, Nico F. A. (2012) Development of classical molecule-surface interaction potentials based on density functional theory calculations : investigation of force field representability. Journal of Physical Chemistry C, 116 (37). pp. 19781-19788. ISSN 1932-7447 (https://doi.org/10.1021/jp3044187)
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A simple classical force field, based only on Coulomb and Lennard-Jones potentials, was developed to describe the interaction of an ethanol molecule physisorbed on the a-alumina (0001) surface. A range of adsorption structures were calculated using density functional theory (DFT) and these results were used for the force field parametrization. This system has a very inhomogeneous adsorption energy landscape, and the importance of the choice of data set used for fitting the force field was investigated. It was found that a Lennard-Jones and Coulombic potential can describe the ethanol-alumina interaction in reasonable qualitative agreement with the OFT reference data, provided that the data set was representative of both short- and long-range interactions and high- and low-energy configurations. Using a few distance-dependent adsorption energy curves at different surface sites gives the best compromise between computing time and accuracy of a Lennard-Jones based force field. This approach demonstrates a systematic way to test the quality of a force field and provides insight into how to improve upon the representability for a complex adsorption energy landscape.
ORCID iDs
Johnston, Karen
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Item type: Article ID code: 44653 Dates: DateEvent20 September 2012Published11 August 2012Published OnlineKeywords: energy calculations, augmented-wave method, derivation, metals, AU(111) surfaces, proteins, adsorption, dynamics, simulation, Chemical engineering, Chemical Engineering(all) Subjects: Technology > Chemical engineering Department: Faculty of Engineering > Chemical and Process Engineering Depositing user: Pure Administrator Date deposited: 28 Aug 2013 15:45 Last modified: 28 Jan 2023 03:58 URI: https://strathprints.strath.ac.uk/id/eprint/44653