Molecular dynamics study of water transfer at supercooled sulfuric acid solution surface covered with butanol

Suguru Sakaguchi, Akihiro Morita

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

The evaporation and condensation mechanisms of water through a butanol film on sulfuric acid solution are elucidated by molecular dynamics simulation. A previous experiment by Nathanson et al. reported the mass accommodation coefficient α to be almost unity, whereas MD simulation of water scattering on the butanol film on water predicted a value of α significantly smaller than unity. This discrepancy is elucidated by considering the protonated butanol at the sulfuric acid solution surface, which roughens the surface layer, and the low temperature at the supercooled condition.

Original languageEnglish
Pages (from-to)4602-4610
Number of pages9
JournalJournal of Physical Chemistry A
Volume117
Issue number22
DOIs
Publication statusPublished - 2013 Jun 6

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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