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

Christofferson, Andrew J., Yiapanis, George, Leung, Andy H. M., Prime, Emma L., Tran, Diana N. H., Qiao, Greg G., Solomon, David H. and Yarovsky, Irene 2014, Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations, Journal of physical chemistry B, vol. 118, no. 37, pp. 10927-10933, doi: 10.1021/jp506098d.

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Title Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations
Author(s) Christofferson, Andrew J.
Yiapanis, George
Leung, Andy H. M.
Prime, Emma L.ORCID iD for Prime, Emma L. orcid.org/0000-0002-1410-6717
Tran, Diana N. H.
Qiao, Greg G.
Solomon, David H.
Yarovsky, Irene
Journal name Journal of physical chemistry B
Volume number 118
Issue number 37
Start page 10927
End page 10933
Total pages 7
Publisher American Chemical Society Publications
Place of publication Washington, D.C.
Publication date 2014
ISSN 1520-5207
Keyword(s) Air
Ethylene Glycols
Hydrogen Bonding
Molecular Dynamics Simulation
Surface Properties
Science & Technology
Physical Sciences
Chemistry, Physical
Summary 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.
Language eng
DOI 10.1021/jp506098d
Field of Research 030603 Colloid and Surface Chemistry
030799 Theoretical and Computational Chemistry not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
ERA Research output type C Journal article
Copyright notice ©2014, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30082964

Document type: Journal Article
Collections: Institute for Frontier Materials
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