The mass transfer mechanism across gas/water interface is studied with molecu- lar 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 found that apparent inconsistency between MD and experiment could be partly resolved by precise de- composition of the observed kinetics into elemental steps. Remaining issues and future perspectives toward constructing a comprehensive mutli-scale description of interfacial mass transfer are summarized.
Revised: March 26, 2009 |
Published: July 1, 2008
Citation
Morita A., and B.C. Garrett. 2008.Molecular Theory of Mass Transfer Kinetics and Dynamics at Gas/Water Interface.Fluid Dynamics Research 40, no. 7-8:459-473.PNNL-SA-62377.