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

Andrej Berg, Christine Peter, Karen Johnston

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26 Citations (Scopus)
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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.
Original languageEnglish
JournalJournal of Chemical Theory and Computation
Early online date9 Oct 2017
Publication statusE-pub ahead of print - 9 Oct 2017


  • water dynamics
  • water-gold interfaces
  • gold
  • force field accuracy
  • density functional theory (DFT)
  • molecular dynamics


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