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• W2078164181 abstract "The mass transfer dynamics at water/vapor interface through monolayer films was theoretically investigated by a combination of molecular dynamics and Langevin dynamics simulations. The rare events of mass accommodation are sampled by the Langevin simulation with sufficient statistical accuracy, on the basis of the free energy and friction profiles obtained by the molecular dynamics simulation. The free energy profiles exhibit a barrier in the long-chain monolayers, and the mechanism of the barrier is elucidated in relation to the “water finger” formation. The present Langevin simulation well described the remarkable dependence of the mass accommodation coefficient on the chain length and surface density. The transition state theory for the barrier passage remarkably overestimates the mass accommodation coefficient, and the Kramers or Grote-Hynes theory may not be appropriate, due to large variation of the friction in the entrance channel and/or broad barrier." @default.
• W2078164181 created "2016-06-24" @default.
• W2078164181 creator A5023580008 @default.
• W2078164181 creator A5051016526 @default.
• W2078164181 date "2012-08-08" @default.
• W2078164181 modified "2023-09-23" @default.
• W2078164181 title "Mass accommodation mechanism of water through monolayer films at water/vapor interface" @default.
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• W2078164181 doi "https://doi.org/10.1063/1.4740240" @default.
• W2078164181 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22897296" @default.
• W2078164181 hasPublicationYear "2012" @default.
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