Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations

Andrew C. Antony, Tao Liang, Susan B. Sinnott

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

The interaction of liquid water with Pt(111) is investigated with classical molecular dynamics (MD) simulations, where the forces are determined using the third-generation charge optimized many-body (COMB3) interatomic potential. In cases of sub-monolayer water coverage, the parameterized empirical potential predicts experimentally observed and energetically favorable √37 and √39 reconstructed water structures with "575757" di-interstitial defects. At both sub-monolayer and multilayer water coverages, the structure of the first wetting layer of liquid water on Pt(111) exhibits a characteristic distribution where the molecules form two distinct buckled layers as a result of the interplay between water-metal adsorption and water-water hydrogen bonds. The dynamic spreading rate of water nanodroplets on large Pt surfaces (>200 nm2) characterized by molecular kinetic spreading theory is an order of magnitude slower than the molecular kinetic rate of the same droplet on close-packed Cu surfaces due to variation in molecular distributions at the water-metal interface. These nanoscale MD simulation predictions using the COMB3 interatomic potential demonstrate the capability of capturing both many-body interactions between H2O and Pt or Cu and hydrogen bonding in liquid water.

Original languageEnglish (US)
Pages (from-to)11905-11911
Number of pages7
JournalLangmuir
Volume34
Issue number39
DOIs
StatePublished - Oct 2 2018

Fingerprint

Molecular dynamics
molecular dynamics
Water
Computer simulation
water
simulation
Monolayers
Hydrogen bonds
Liquids
liquids
Metals
Kinetic theory
kinetics
metals
Interfaces (computer)
wetting
Wetting
Multilayers
interstitials
interactions

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Spectroscopy
  • Electrochemistry

Cite this

Antony, Andrew C. ; Liang, Tao ; Sinnott, Susan B. / Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations. In: Langmuir. 2018 ; Vol. 34, No. 39. pp. 11905-11911.
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Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations. / Antony, Andrew C.; Liang, Tao; Sinnott, Susan B.

In: Langmuir, Vol. 34, No. 39, 02.10.2018, p. 11905-11911.

Research output: Contribution to journalArticle

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