Aufgrund von Vorbereitungen auf eine neue Version von KOPS, können kommenden Montag und Dienstag keine Publikationen eingereicht werden. (Due to preparations for a new version of KOPS, no publications can be submitted next Monday and Tuesday.)
Type of Publication: | Journal article |
Publication status: | Published |
Author: | Berg, Andrej; Peter, Christine; Johnston, Karen |
Year of publication: | 2017 |
Published in: | Journal of Chemical Theory and Computation : JCTC ; 13 (2017), 11. - pp. 5610-5623. - ISSN 1549-9618. - eISSN 1549-9626 |
Pubmed ID: | 28992416 |
DOI (citable link): | https://dx.doi.org/10.1021/acs.jctc.7b00612 |
Summary: |
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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Subject (DDC): | 540 Chemistry |
Bibliography of Konstanz: | Yes |
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BERG, 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. 13(11), pp. 5610-5623. ISSN 1549-9618. eISSN 1549-9626. Available under: doi: 10.1021/acs.jctc.7b00612
@article{Berg2017-11-14Evalu-40844, title={Evaluation and Optimization of Interface Force Fields for Water on Gold Surfaces}, year={2017}, doi={10.1021/acs.jctc.7b00612}, 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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