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RESEARCH PRODUCT
Molecular mechanics models for the image charge, a comment on “including image charge effects in the molecular dynamics simulations of molecules on metal surfaces”
Carine MichelStephan N. SteinmannRodrigo Ferreira De MoraisPaul Fleurat-lessardAndreas W. GötzPhilippe Sautetsubject
image chargewatermetal surface010402 general chemistryMethod of image charges01 natural sciencesMolecular physicsMolecular mechanics[ CHIM ] Chemical SciencesForce field (chemistry)MetalMolecular dynamicsTheoretical and Computational ChemistryQuantum mechanics0103 physical sciencesMolecule[CHIM]Chemical SciencesChemical Physics010304 chemical physicsChemistryforce fieldGeneral ChemistryInteraction energy0104 chemical sciencesComputational Mathematicsadsorptionvisual_artvisual_art.visual_art_mediumSymmetrizationPhysical Chemistry (incl. Structural)description
We re-investigate the image charge model of Iori and Corni (Iori and Corni, J. Comput. Chem. 2008, 29, 1656). We find that a simple symmetrization of their model allows to obtain quantitatively correct results for the electrostatic interaction of a water molecule with a metallic surface. This symmetrization reduces the magnitude of the electrostatic interaction to less than 10% of the total interaction energy. © 2017 Wiley Periodicals, Inc.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-07-04 |