Determination of the Adsorption Isotherm of Methanol on the Surface of Ice. An Experimental and Grand Canonical Monte Carlo Simulation Study

详细信息    查看全文

• 作者：Pá ; l Jedlovszky ; Lí ; via Pá ; rtay ; Paul N. M. Hoang ; Sylvain Picaud ; Philipp von Hessberg ; John N. Crowley
• 刊名：Journal of the American Chemical Society
• 出版年：2006
• 出版时间：November 29, 2006
• 年：2006
• 卷：128
• 期：47
• 页码：von Hessberg, and Jo
• 全文大小：532K
• 年卷期：v.128,no.47(November 29, 2006)
• ISSN：1520-5126

文摘

The adsorption isotherm of methanol on ice at 200 K has been determined both experimentallyand by using the Grand Canonical Monte Carlo computer simulation method. The experimental andsimulated isotherms agree well with each other; their deviations can be explained by a small (about 5 K)temperature shift in the simulation data and, possibly, by the non-ideality of the ice surface in the experimentalsituation. The analysis of the results has revealed that the saturated adsorption layer is monomolecular. Atlow surface coverage, the adsorption is driven by the methanol-ice interaction; however, at full coverage,methanol-methanol interactions become equally important. Under these conditions, about half of theadsorbed methanol molecules have one hydrogen-bonded water neighbor, and the other half have twohydrogen-bonded water neighbors. The vast majority of the methanols have a hydrogen-bonded methanolneighbor, as well.