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.
Original language | English |
---|---|
Pages (from-to) | 19781-19788 |
Number of pages | 8 |
Journal | Journal of Physical Chemistry C |
Volume | 116 |
Issue number | 37 |
Early online date | 11 Aug 2012 |
DOIs | |
Publication status | Published - 20 Sept 2012 |
Keywords
- energy calculations
- augmented-wave method
- derivation
- metals
- AU(111) surfaces
- proteins
- adsorption
- dynamics
- simulation