Modelling molecule-surface interactions-an automated quantum-classical approach using a genetic algorithm

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

Research output: Contribution to journalArticle

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54 Downloads (Pure)

Abstract

We present an automated and efficient method to develop force fields for molecule-surface interactions. A genetic algorithm (GA) is used to parameterise a classical force field so that the classical adsorption energy landscape of a molecule on a surface matches the corresponding landscape from density functional theory (DFT) calculations. The procedure performs a sophisticated search in the parameter phase space and converges very quickly. The method is capable of fitting a significant number of structures and corresponding adsorption energies. Water on a ZnO(0001) surface was chosen as a benchmark system but the method is implemented in a flexible way and can be applied to any system of interest. In the present case, pairwise Lennard Jones (LJ) and Coulomb potentials are used to describe the molecule-surface interactions. In the course of the fitting procedure, the LJ parameters are refined in order to reproduce the adsorption energy landscape. The classical model is capable of describing a wide range of energies, which is essential for a realistic description of a fluid-solid interface.

Original languageEnglish
Pages (from-to)10577-10583
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume13
Issue number22
Early online date18 May 2011
DOIs
Publication statusPublished - 2011

Fingerprint

genetic algorithms
surface reactions
Genetic algorithms
Molecules
Adsorption
field theory (physics)
adsorption
molecules
energy
Lennard-Jones potential
Coulomb potential
Density functional theory
density functional theory
Fluids
Water
fluids
water

Keywords

  • metal-surfaces
  • total-energy calculations
  • water
  • wave basis-set
  • force-field
  • adsorption
  • dynamics
  • performance
  • efficient
  • simulation

Cite this

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abstract = "We present an automated and efficient method to develop force fields for molecule-surface interactions. A genetic algorithm (GA) is used to parameterise a classical force field so that the classical adsorption energy landscape of a molecule on a surface matches the corresponding landscape from density functional theory (DFT) calculations. The procedure performs a sophisticated search in the parameter phase space and converges very quickly. The method is capable of fitting a significant number of structures and corresponding adsorption energies. Water on a ZnO(0001) surface was chosen as a benchmark system but the method is implemented in a flexible way and can be applied to any system of interest. In the present case, pairwise Lennard Jones (LJ) and Coulomb potentials are used to describe the molecule-surface interactions. In the course of the fitting procedure, the LJ parameters are refined in order to reproduce the adsorption energy landscape. The classical model is capable of describing a wide range of energies, which is essential for a realistic description of a fluid-solid interface.",
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Modelling molecule-surface interactions-an automated quantum-classical approach using a genetic algorithm. / Herbers, Claudia R.; Johnston, Karen; van der Vegt, Nico F. A.

In: Physical Chemistry Chemical Physics, Vol. 13, No. 22, 2011, p. 10577-10583.

Research output: Contribution to journalArticle

TY - JOUR

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AU - Herbers, Claudia R.

AU - Johnston, Karen

AU - van der Vegt, Nico F. A.

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AB - We present an automated and efficient method to develop force fields for molecule-surface interactions. A genetic algorithm (GA) is used to parameterise a classical force field so that the classical adsorption energy landscape of a molecule on a surface matches the corresponding landscape from density functional theory (DFT) calculations. The procedure performs a sophisticated search in the parameter phase space and converges very quickly. The method is capable of fitting a significant number of structures and corresponding adsorption energies. Water on a ZnO(0001) surface was chosen as a benchmark system but the method is implemented in a flexible way and can be applied to any system of interest. In the present case, pairwise Lennard Jones (LJ) and Coulomb potentials are used to describe the molecule-surface interactions. In the course of the fitting procedure, the LJ parameters are refined in order to reproduce the adsorption energy landscape. The classical model is capable of describing a wide range of energies, which is essential for a realistic description of a fluid-solid interface.

KW - metal-surfaces

KW - total-energy calculations

KW - water

KW - wave basis-set

KW - force-field

KW - adsorption

KW - dynamics

KW - performance

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