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

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Abstract

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.

Creators(s): Johnston, Karen ORCID logoORCID: https://orcid.org/0000-0002-5817-3479, Herbers, Claudia R. and van der Vegt, Nico F. A.;
Item type:Article
ID code:44653
Keywords: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:24 Feb 2020 01:37
URI:https://strathprints.strath.ac.uk/id/eprint/44653
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