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

Andrej Berg, Christine Peter, Karen Johnston

Research output: Contribution to journalArticle

  • 3 Citations

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.
LanguageEnglish
JournalJournal of Chemical Theory and Computation
Early online date9 Oct 2017
DOIs
Publication statusE-pub ahead of print - 9 Oct 2017

Fingerprint

Gold
field theory (physics)
gold
optimization
Water
evaluation
water
Density functional theory
Molecular dynamics
molecular dynamics
density functional theory
Lennard-Jones potential
Lab-on-a-chip
Morse potential
simulation
Computer simulation
Dispersions
dynamic characteristics
chips
Nanoparticles

Keywords

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

Cite this

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title = "Evaluation and optimisation of interface force fields for water on gold surfaces",
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.",
keywords = "water dynamics, water-gold interfaces, gold, force field accuracy, density functional theory (DFT), molecular dynamics",
author = "Andrej Berg and Christine Peter and Karen Johnston",
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Evaluation and optimisation of interface force fields for water on gold surfaces. / Berg, Andrej; Peter, Christine; Johnston, Karen.

In: Journal of Chemical Theory and Computation , 09.10.2017.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Evaluation and optimisation of interface force fields for water on gold surfaces

AU - Berg, Andrej

AU - Peter, Christine

AU - Johnston, Karen

PY - 2017/10/9

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N2 - 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.

AB - 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.

KW - water dynamics

KW - water-gold interfaces

KW - gold

KW - force field accuracy

KW - density functional theory (DFT)

KW - molecular dynamics

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