Molecular dynamics investigation of an ethanol-water solution

Mounir Tarek, Douglas J. Tobias and Michael L. Klein

Physica A: Statistical Mechanics and its Applications, 1996, vol. 231, issue 1, 117-122

Abstract: A molecular dynamics simulation of a 0.1 M ethanol-water solution with an air/solution interface was performed. Redistribution of ethanol molecules was observed during the simulation, which was initiated from a bulk solution. The results of the simulation show good agreement with surface tension measurements and the number density profiles of the ethanol excess from neutron reflectivity experiments. A depletion layer beneath the ethanol surface excess was revealed by the simulation. Ethanol molecules are oriented at the surface such that the alkyl group points out of the solution. The number of water molecules involved in the hydrogen bonding with the ethanol molecules decreases by a factor of 2 between the surface and the bulk.

Date: 1996
References: View complete reference list from CitEc
Citations:

Downloads: (external link)
http://www.sciencedirect.com/science/article/pii/0378437195004505
Full text for ScienceDirect subscribers only. Journal offers the option of making the article available online on Science direct for a fee of $3,000

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:231:y:1996:i:1:p:117-122

DOI: 10.1016/0378-4371(95)00450-5

Access Statistics for this article

Physica A: Statistical Mechanics and its Applications is currently edited by K. A. Dawson, J. O. Indekeu, H.E. Stanley and C. Tsallis

More articles in Physica A: Statistical Mechanics and its Applications from Elsevier
Bibliographic data for series maintained by Catherine Liu ().