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Theoretical studies of the interface between water and Langmuir films of aliphatic alcohols

Nutt, D. R. and Stone, A. J. (2003) Theoretical studies of the interface between water and Langmuir films of aliphatic alcohols. The Journal of Chemical Physics, 119 (11). pp. 5670-5680. ISSN 0021-9606

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To link to this article DOI: 10.1063/1.1601594

Abstract/Summary

The interface between water and Langmuir films of long chain aliphatic molecules is investigated using accurate intermolecular potentials. The stabilities of various ice structures which could form at the interface are examined. Antiferroelectric ice is found to be the most stable, but this stability depends crucially on the first layer of water. Ferroelectric structures are found to collapse upon relaxation. Our model was not able to differentiate between the different nucleation properties of C31H63OH and C30H61OH. A better description of the alcohol–water interaction is probably required to account for this difference.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:16990
Publisher:American Institute of Physics

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