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Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations

Version 2 2024-06-04, 07:37
Version 1 2016-04-20, 14:35
journal contribution
posted on 2024-06-04, 07:37 authored by AJ Christofferson, G Yiapanis, AHM Leung, EL Prime, DNH Tran, GG Qiao, DH Solomon, I Yarovsky
The 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 B

Volume

118

Pagination

10927-10933

Location

Washington, D.C.

eISSN

1520-5207

Language

eng

Publication classification

C Journal article, C1.1 Refereed article in a scholarly journal

Copyright notice

2014, American Chemical Society

Issue

37

Publisher

American Chemical Society Publications