title: Dynamic performance of duolayers at the air/water interface. 2. Mechanistic insights from all-atom simulations.
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 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.
authors.affiliation: School of Aerospace, Mechanical and Manufacturing Engineering, RMIT University , GPO Box 2476, Melbourne, VIC 3001, Australia.
authors.forename: Andrew J
authors.initials: AJ
authors.lastname: Christofferson
authors.forename: George
authors.initials: G
authors.lastname: Yiapanis
authors.forename: Andy H M
authors.initials: AH
authors.lastname: Leung
authors.forename: Emma L
authors.initials: EL
authors.lastname: Prime
authors.forename: Diana N H
authors.initials: DN
authors.lastname: Tran
authors.forename: Greg G
authors.initials: GG
authors.lastname: Qiao
authors.forename: David H
authors.initials: DH
authors.lastname: Solomon
authors.forename: Irene
authors.initials: I
authors.lastname: Yarovsky
mesh_terms: D000388:Air; D005026:Ethylene Glycols / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011205:Povidone / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D005026:Ethylene Glycols; C510523:diethylene glycol mono-n-octadecyl ether; D014867:Water; D011205:Povidone