Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations
Data(s) |
01/01/2014
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Resumo |
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. |
Identificador | |
Idioma(s) |
eng |
Publicador |
American Chemical Society Publications |
Relação |
http://dro.deakin.edu.au/eserv/DU:30082964/prime-dynamicperformance-2014.pdf http://www.dx.doi.org/10.1021/jp506098d |
Direitos |
2014, American Chemical Society |
Palavras-Chave | #Air #Ethylene Glycols #Hydrogen Bonding #Molecular Dynamics Simulation #Povidone #Surface Properties #Water #Science & Technology #Physical Sciences #Chemistry, Physical #Chemistry #SELF-ASSEMBLED MONOLAYERS #MOLECULAR-DYNAMICS #ACID MONOLAYERS #MONO LAYERS #EVAPORATION #POLYMERS #FRICTION #ADHESION #SILICON |
Tipo |
Journal Article |