Mass accommodation mechanism of water through monolayer films at watervapor interface

Suguru Sakaguchi, Akihiro Morita

研究成果: Article査読

17 被引用数 (Scopus)

抄録

The mass transfer dynamics at watervapor 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 andor broad barrier.

本文言語English
論文番号064701
ジャーナルJournal of Chemical Physics
137
6
DOI
出版ステータスPublished - 2012 8月 14

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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