Activities per year
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.
Original language | English |
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Journal | Journal of Chemical Theory and Computation |
Early online date | 9 Oct 2017 |
DOIs | |
Publication status | Published - 14 Nov 2017 |
Keywords
- water dynamics
- water-gold interfaces
- gold
- force field accuracy
- density functional theory (DFT)
- molecular dynamics
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Dive into the research topics of 'Evaluation and optimisation of interface force fields for water on gold surfaces'. Together they form a unique fingerprint.Profiles
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Forcefields: Status, Challenges and Vision
Johnston, K. (Invited speaker)
28 Jan 2019 → 29 Jan 2019Activity: Talk or presentation types › Invited talk
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CCP5 AGM 2018
Johnston, K. (Participant)
10 Sept 2018 → 12 Sept 2018Activity: Participating in or organising an event types › Participation in conference
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Andrej Berg
Johnston, K. (Host)
Feb 2015 → Mar 2015Activity: Hosting a visitor types › Hosting an external, non-academic visitor