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Monolayer structure and evaporation resistance: a molecular dynamics study of octadecanol on water

Henry, David J., Dewan, Visham I., Prime, Emma L., Qiao, Greg G., Solomon, David H. and Yarovsky, Irene 2010, Monolayer structure and evaporation resistance: a molecular dynamics study of octadecanol on water, Journal of physical chemistry, vol. 114, no. 11, pp. 3869-3878, doi: 10.1021/jp909544a.

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Title Monolayer structure and evaporation resistance: a molecular dynamics study of octadecanol on water
Author(s) Henry, David J.
Dewan, Visham I.
Prime, Emma L.ORCID iD for Prime, Emma L. orcid.org/0000-0002-1410-6717
Qiao, Greg G.
Solomon, David H.
Yarovsky, Irene
Journal name Journal of physical chemistry
Volume number 114
Issue number 11
Start page 3869
End page 3878
Total pages 10
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 2010-03-25
ISSN 1520-5207
Summary This study examines intermolecular interactions of a monolayer of octadecanol (CH(3)(CH(2))(17)OH) on water as a function of surface density and temperature, using classical molecular dynamics simulations. We observe increased interaction between the alkyl chains (van der Waals) and hydroxyl groups (H-bonding) with increased surface density, which leads to increased order and packing within the monolayer. We also identified clear trends in the intermolecular interactions, ordering and packing of the monolayer molecules as a function of temperature. The observed trends can be closely related to features of the current empirical theories of evaporation resistance.
Language eng
DOI 10.1021/jp909544a
Field of Research 030603 Colloid and Surface Chemistry
020201 Atomic and Molecular Physics
Socio Economic Objective 970102 Expanding Knowledge in the Physical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2010, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30082954

Document type: Journal Article
Collection: Institute for Frontier Materials
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