Development of classical molecule-surface interaction potentials based on density functional theory calculations: investigation of force field representability

Karen Johnston, Claudia R. Herbers, Nico F. A. van der Vegt

Research output: Contribution to journalArticle

9 Citations (Scopus)

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.

LanguageEnglish
Pages19781-19788
Number of pages8
JournalJournal of Physical Chemistry C
Volume116
Issue number37
Early online date11 Aug 2012
DOIs
Publication statusPublished - 20 Sep 2012

Fingerprint

surface reactions
field theory (physics)
Density functional theory
density functional theory
Adsorption
Molecules
Aluminum Oxide
adsorption
molecules
Ethanol
Alumina
Space Transportation System flights
Lennard-Jones potential
ethyl alcohol
aluminum oxides
energy
interactions
curves
configurations

Keywords

  • energy calculations
  • augmented-wave method
  • derivation
  • metals
  • AU(111) surfaces
  • proteins
  • adsorption
  • dynamics
  • simulation

Cite this

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title = "Development of classical molecule-surface interaction potentials based on density functional theory calculations: investigation of force field representability",
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.",
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Development of classical molecule-surface interaction potentials based on density functional theory calculations : investigation of force field representability. / Johnston, Karen; Herbers, Claudia R.; van der Vegt, Nico F. A.

In: Journal of Physical Chemistry C, Vol. 116, No. 37, 20.09.2012, p. 19781-19788.

Research output: Contribution to journalArticle

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AU - Herbers, Claudia R.

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N2 - 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.

AB - 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.

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KW - dynamics

KW - simulation

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