Journal article

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

Andrew J Christofferson, George Yiapanis, Andy HM Leung, Emma L Prime, Diana NH Tran, Greg G Qiao, David H Solomon, Irene Yarovsky

JOURNAL OF PHYSICAL CHEMISTRY B | AMER CHEMICAL SOC | Published : 2014

Abstract

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 t..

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Grants

Awarded by Australian Research Council


Funding Acknowledgements

This work has been funded by the Australian Research Council Discovery grant DP110101604. We acknowledge the generous allocation of high performance computational resources from the Australian National Computational Infrastructure (NCI), the Western Australian computational facility (iVEC), the Victorian Partnership for Advanced Computing (VPAC), and the Victorian Life Sciences Computational Initiative (VLSCI).