期刊
CHEMICAL PHYSICS LETTERS
卷 375, 期 1-2, 页码 1-8出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(03)00746-2
关键词
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Molecular dynamics (MD) scattering simulation of methanol impinging to vapor-liquid interfaces of methanol/water mixture solutions is performed for various concentrations ranging from neat water to neat methanol. The present MD simulation predicts a mass accommodation coefficient alpha of methanol into neat water at 0 degreesC of almost unity, whereas an experimental value has been reported to be 0.056. One may conceive that the discrepancy may be attributed to the actual water surface being substantially covered by adsorbed methanol, but further MD simulation with various methanol concentrations invariantly yields an alpha of almost unity over the entire concentration range of the solution. (C) 2003 Elsevier Science B.V. All rights reserved.
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