Molecular theory of mass transfer kinetics and dynamics at gas-water interface

Akihiro Morita, Bruce C. Garrett

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


The mass transfer mechanism across gas-water interface is studied with molecular dynamics (MD) simulation. The MD results provide a robust and qualitatively consistent picture to previous studies about microscopic aspects of mass transfer, including interface structure, free energy profiles for the uptake, scattering dynamics and energy relaxation of impinging molecules. These MD results are quantitatively compared with experimental uptake measurements, and we find that the apparent inconsistency between MD and experiment could be partly resolved by precise decomposition of the observed kinetics into elemental steps. Remaining issues and future perspectives toward constructing a comprehensive multi-scale description of interfacial mass transfer are summarized.

Original languageEnglish
Pages (from-to)459-473
Number of pages15
JournalFluid Dynamics Research
Issue number7-8
Publication statusPublished - 2008 Jul


  • Mass accommodation coefficient
  • Mass transfer
  • Molecular dynamics


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