Dynamic Performance of Duo layers at the Air/Water Interface. 2. Mechanistic Insights from All-Atom Simulations

AJ Christofferson and G Yiapanis and AHM Leung and EL Prime and DNH Tran and GG Qiao and DH Solomon and I Yarovsky, JOURNAL OF PHYSICAL CHEMISTRY B, 118, 10927-10933 (2014).

DOI: 10.1021/jp506098d

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.

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