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Evaluation and Optimization of Interface Force Fields for Water on Gold Surfaces

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2017

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Johnston, Karen

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https://doi.org/10.1021/acs.jctc.7b00612
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Journal of Chemical Theory and Computation : JCTC. 2017, 13(11), pp. 5610-5623. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/acs.jctc.7b00612

Zusammenfassung

The structure and dynamics of water at gold surfaces are 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 emphasizes the need for experimental data and further effort on the validation of a realistic force field for water-gold interactions.

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540 Chemie

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ISO 690BERG, Andrej, Christine PETER, Karen JOHNSTON, 2017. Evaluation and Optimization of Interface Force Fields for Water on Gold Surfaces. In: Journal of Chemical Theory and Computation : JCTC. 2017, 13(11), pp. 5610-5623. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/acs.jctc.7b00612
BibTex
@article{Berg2017-11-14Evalu-40844,
  year={2017},
  doi={10.1021/acs.jctc.7b00612},
  title={Evaluation and Optimization of Interface Force Fields for Water on Gold Surfaces},
  number={11},
  volume={13},
  issn={1549-9618},
  journal={Journal of Chemical Theory and Computation : JCTC},
  pages={5610--5623},
  author={Berg, Andrej and Peter, Christine and Johnston, Karen}
}
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