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231225s2018 xx |||||o 00| ||eng c |
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|a 10.1021/acs.langmuir.8b02315
|2 doi
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|a pubmed24n0960.xml
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|a (DE-627)NLM288077199
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|a DE-627
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|a eng
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| 100 |
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|a Antony, Andrew C
|e verfasserin
|4 aut
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| 245 |
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|a Nanoscale Structure and Dynamics of Water on Pt and Cu Surfaces from MD Simulations
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|c 2018
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
|b c
|2 rdamedia
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|a ƒa Online-Ressource
|b cr
|2 rdacarrier
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|a Date Completed 11.12.2018
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|a Date Revised 11.12.2018
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a 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
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|a Journal Article
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|a Research Support, U.S. Gov't, Non-P.H.S.
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| 700 |
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|a Liang, Tao
|e verfasserin
|4 aut
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| 700 |
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|a Sinnott, Susan B
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Langmuir : the ACS journal of surfaces and colloids
|d 1992
|g 34(2018), 39 vom: 02. Okt., Seite 11905-11911
|w (DE-627)NLM098181009
|x 1520-5827
|7 nnns
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| 773 |
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|g volume:34
|g year:2018
|g number:39
|g day:02
|g month:10
|g pages:11905-11911
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|u http://dx.doi.org/10.1021/acs.langmuir.8b02315
|3 Volltext
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