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Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface

Anderson, P.M.; Wilson, M.R.

Authors

P.M. Anderson



Abstract

Fully atomistic molecular dynamics simulations of amphiphilic graft copolymer molecules have been performed at a range of surface concentrations at a water/air interface. These simulations are compared to experimental results from a corresponding system over a similar range of surface concentrations. Neutron reflectivity data calculated from the simulation trajectories agrees well with experimentally acquired profiles. In particular, excellent agreement in neutron reflectivity is found for lower surface concentration simulations. A simulation of a poly(ethylene oxide) (PEO) chain in aqueous solution has also been performed. This simulation allows the conformational behavior of the free PEO chain and those tethered to the interface in the previous simulations to be compared. (C) 2004 American Institute of Physics.

Citation

Anderson, P., & Wilson, M. (2004). Molecular dynamics simulations of amphiphilic graft copolymer molecules at a water/air interface. The Journal of Chemical Physics, 121(17), 8503-8510

Journal Article Type Article
Publication Date 2004-11
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 121
Issue 17
Pages 8503-8510