Molecular Mechanism of Stabilization of Thin Films for Improved Water Evaporation Protection
George Yiapanis, Andrew J Christofferson, Michael Plazzer, Michael P Weir, Emma L Prime, Greg G Qiao, David H Solomon, Irene Yarovsky
LANGMUIR | AMER CHEMICAL SOC | Published : 2013
All-atom molecular dynamics simulations and experimental characterization have been used to examine the structure and dynamics of novel evaporation-suppressing films where the addition of a water-soluble polymer to an ethylene glycol monooctadecyl ether monolayer leads to improved water evaporation resistance. Simulations and Langmuir trough experiments demonstrate the surface activity of poly(vinyl pyrrolidone) (PVP). Subsequent MD simulations performed on the thin films supported by the PVP sublayer show that, at low surface pressures, the polymer tends to concentrate at the film/water interface. The simulated atomic concentration profiles, hydrogen bonding patterns, and mobility analyses ..View full abstract
Awarded by Australian Research Council Discovery grant
This work was motivated by the invention of the duolayer systems, as per the patent US 2012/0018387 A1, and many useful discussions with the inventors are gratefully acknowledged. I.Y. acknowledges the funding received from the Australian Research Council Discovery grant DP110101604. M.P.W., E.L.P., G.G.Q., and D.H.S. received financial support from the CRC for Polymers. 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). We also thank the reviewers for their helpful comments and suggestions.