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RESEARCH PRODUCT

Force Field for Water over Pt(111): Development, Assessment, and Comparison

Stephan N. SteinmannMarcella IannuzziRodrigo Ferreira De MoraisCarine MichelAndreas W. GötzPhilippe SautetPaul Fleurat-lessard

subject

10120 Department of ChemistryMaterials scienceComputationGaussianThermodynamics02 engineering and technology010402 general chemistry01 natural sciencesForce field (chemistry)CorrosionMetalComputer Softwaresymbols.namesakeAdsorptionTheoretical and Computational Chemistry540 Chemistry1706 Computer Science ApplicationsPhysical and Theoretical ChemistryComputingMilieux_MISCELLANEOUSChemical PhysicsSolvationInteraction energy021001 nanoscience & nanotechnology0104 chemical sciencesComputer Science Applications[CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry13. Climate actionvisual_artvisual_art.visual_art_mediumsymbolsBiochemistry and Cell Biology0210 nano-technology1606 Physical and Theoretical Chemistry

description

Metal/water interfaces are key in many natural and industrial processes, such as corrosion, atmospheric, or environmental chemistry. Even today, the only practical approach to simulate large interfaces between a metal and water is to perform force-field simulations. In this work, we propose a novel force field, GAL17, to describe the interaction of water and a Pt(111) surface. GAL17 builds on three terms: (i) a standard Lennard-Jones potential for the bonding interaction between the surface and water, (ii) a Gaussian term to improve the surface corrugation, and (iii) two terms describing the angular dependence of the interaction energy. The 12 parameters of this force field are fitted against a set of 210 adsorption geometries of water on Pt(111). The performance of GAL17 is compared to several other approaches that have not been validated against extensive first-principles computations yet. Their respective accuracy is evaluated on an extended set of 802 adsorption geometries of H2O on Pt(111), 52 geometries derived from icelike layers, and an MD simulation of an interface between a c(4 × 6) Pt(111) surface and a water layer of 14 Å thickness. The newly developed GAL17 force field provides a significant improvement over previously existing force fields for Pt(111)/H2O interactions. Its well-balanced performance suggests that it is an ideal candidate to generate relevant geometries for the metal/water interface, paving the way to a representative sampling of the equilibrium distribution at the interface and to predict solvation free energies at the solid/liquid interface.

10.1021/acs.jctc.7b01177https://hal.archives-ouvertes.fr/hal-01817174