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Monolayer structure and evaporation resistance: a molecular dynamics study of octadecanol on water
journal contribution
posted on 2010-03-25, 00:00 authored by D J Henry, V I Dewan, Emma PrimeEmma Prime, G G Qiao, D H Solomon, I YarovskyThis 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.
History
Journal
Journal of physical chemistryVolume
114Issue
11Pagination
3869 - 3878Publisher
American Chemical SocietyLocation
Washington, D.C.Publisher DOI
eISSN
1520-5207Language
engPublication classification
C Journal article; C1.1 Refereed article in a scholarly journalCopyright notice
2010, American Chemical SocietyUsage metrics
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