Paul, Sandip ; Chandra, Amalendu (2004) Binding of hydrogen bonding solutes at liquid-vapour interfaces of molecular fluids Chemical Physics Letters, 400 (4-6). pp. 515-519. ISSN 0009-2614
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Official URL: http://linkinghub.elsevier.com/retrieve/pii/S00092...
Related URL: http://dx.doi.org/10.1016/j.cplett.2004.10.144
Abstract
We have calculated the potential of mean force (PMF) for the transfer of a solute molecule across a liquid-vapour interface for four different systems: (a) one methanol molecule in water, (b) one water molecule in methanol, (c) one acetonitrile molecule in water and (d) one water molecule in acetonitrile by means of constrained molecular dynamics simulations. A minimum of the PMF is found near the Gibbs dividing surface for methanol and acetonitrile solutes although the degree of surface activity is found to be somewhat different due, in part, to varying hydrogen bonding nature of these two solutes.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 6156 |
| Deposited On: | 19 Oct 2010 11:06 |
| Last Modified: | 27 Jan 2011 08:53 |
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