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Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations
journal contribution
posted on 2014-01-01, 00:00 authored by A J Christofferson, G Yiapanis, A H M Leung, Emma PrimeEmma Prime, D N H Tran, G G Qiao, D H Solomon, I YarovskyThe novel duolayer system, comprising a monolayer of ethylene glycol monooctadecyl ether (C18E1) and the water-soluble polymer poly(vinylpyrrolidone) (PVP), has been shown to resist forces such as wind stress to a greater degree than the C18E1 monolayer alone. This paper reports all-atom molecular dynamics simulations comparing the monolayer (C18E1 alone) and duolayer systems under an applied force parallel to the air/water interface. The simulations show that, due to the presence of PVP at the interface, the duolayer film exhibits an increase in chain tilt, ordering, and density, as well as a lower lateral velocity compared to the monolayer. These results provide a molecular rationale for the improved performance of the duolayer system under wind conditions, as well as an atomic-level explanation for the observed efficacy of the duolayer system as an evaporation suppressant, which may serve as a useful guide for future development for thin films where resistance to external perturbation is desirable.
History
Journal
Journal of physical chemistry BVolume
118Issue
37Pagination
10927 - 10933Publisher
American Chemical Society PublicationsLocation
Washington, D.C.Publisher DOI
eISSN
1520-5207Language
engPublication classification
C Journal article; C1.1 Refereed article in a scholarly journalCopyright notice
2014, American Chemical SocietyUsage metrics
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