Evaluation and optimisation of interface force fields for water on gold surfaces

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Berg, Andrej and Peter, Christine and Johnston, Karen (2017) Evaluation and optimisation of interface force fields for water on gold surfaces. Journal of Chemical Theory and Computation. ISSN 1549-9618 (https://doi.org/10.1021/acs.jctc.7b00612)

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Abstract

The structure and dynamics of water at gold surfaces is important for a variety of applications, including lab on a chip and electrowetting. Classical molecular dynamics (MD) simulations are frequently used to investigate systems with water-gold interfaces, such as biomacromolecules in gold nanoparticle dispersions, but the accuracy of the simulations depends on the suitability of the force field. Density functional theory (DFT) calculations of a water molecule on gold were used as a benchmark to assess force field accuracy. It was found that Lennard-Jones potentials did not reproduce the DFT water-gold configurational energy landscape whereas the softer Morse and Buckingham potentials allowed for a more accurate representation. MD simulations with different force fields exhibited rather different structural and dynamic properties of water on a gold surface. This emphasises the need for experimental data and further effort on the validation of a realistic force field for water-gold interactions.

ORCID iDs

Berg, Andrej, Peter, Christine and Johnston, Karen ORCID logoORCID: https://orcid.org/0000-0002-5817-3479;
CORE (COnnecting REpositories)