Theoretical studies of the interface between water and Langmuir films of aliphatic alcoholsNutt, 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 Full text not archived in this repository. It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1063/1.1601594 Abstract/SummaryThe 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.
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