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

Langmuir : the ACS Journal of Surfaces and Colloids
Andrew C AntonySusan B Sinnott

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...Continue Reading

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Jul 22, 2016·Langmuir : the ACS Journal of Surfaces and Colloids·Andrew C AntonySusan B Sinnott
Apr 30, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·A C AntonyS B Sinnott

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Citations

Jun 15, 2020·The Journal of Chemical Physics·Robert SlapikasSusan B Sinnott

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