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

Akihiro Morita; Bruce C. Garrett

doi:10.1016/j.fluiddyn.2007.12.003

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

Akihiro Morita, Bruce C. Garrett

SCI - Chemistry

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

16 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	459-473
Number of pages	15
Journal	Fluid Dynamics Research
Volume	40
Issue number	7-8
DOIs	https://doi.org/10.1016/j.fluiddyn.2007.12.003
Publication status	Published - 2008 Jul

Keywords

Mass accommodation coefficient
Mass transfer
Molecular dynamics

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10.1016/j.fluiddyn.2007.12.003

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abstract = "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.",

keywords = "Mass accommodation coefficient, Mass transfer, Molecular dynamics",

author = "Akihiro Morita and Garrett, {Bruce C.}",

note = "Funding Information: We would like to thank Profs. Dave Hanson, Masakazu Sugiyama, Seiichiro Koda, and Tatsuya Ishiyama for their collaboration. This work is supported by the Next-Generation Supercomputer Project, MEXT, Japan. B.C.G. would like to thank Drs. Remona Taylor, Liem Dang, Gregory Schenter, and Douglas Ray for fruitful collaborations. The Division of Chemical Sciences, Office of Basic Energy Sciences, US Department of Energy supported the work at Pacific Northwest National Laboratory (PNNL), Battelle operates PNNL for the Department of Energy.",

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language = "English",

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AU - Morita, Akihiro

AU - Garrett, Bruce C.

N1 - Funding Information: We would like to thank Profs. Dave Hanson, Masakazu Sugiyama, Seiichiro Koda, and Tatsuya Ishiyama for their collaboration. This work is supported by the Next-Generation Supercomputer Project, MEXT, Japan. B.C.G. would like to thank Drs. Remona Taylor, Liem Dang, Gregory Schenter, and Douglas Ray for fruitful collaborations. The Division of Chemical Sciences, Office of Basic Energy Sciences, US Department of Energy supported the work at Pacific Northwest National Laboratory (PNNL), Battelle operates PNNL for the Department of Energy.

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N2 - 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.

AB - 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.

KW - Mass accommodation coefficient

KW - Mass transfer

KW - Molecular dynamics

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VL - 40

SP - 459

EP - 473

JO - Fluid Dynamics Research

JF - Fluid Dynamics Research

IS - 7-8

ER -

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

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Keywords

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