THIN FILM AND SURFACE PROPERTIES OF VARIOUS POLYMER MELT SYSTEMS FROM MOLECULAR DYNAMICS SIMULATION

Sanghun Lee

Thin films and surfaces of poly(alkyl methacrylate) (PXMA) and perfluoroalkane systems have been studied by molecular dynamics simulations using explicit atom models. Surface tensions calculated by simulations are in good agreement with experiments, with the longer alkyl ester group of PXMA resulting in the lower surface tension. The density profiles and order parameters at the surfaces are found to depend strongly on the atomic structure of the monomer unit. In the surface region, the backbones of PXMA form layer structure with the chain vector oriented parallel to the surface, with this tendency increases with the alkyl length. For perfluoroalkane, the chain-end groups exhibit an unusual tendency to significantly orient perpendicular to the surface.

Name: Sanghun Lee

Mentor’s name: Wen-li Wu

Division: Polymers (854)
Laboratory: Materials Science and Engineering

Room and Building address: B304 Bldg. 224

Mail Stop: 8541

Telephone #: (301)-975-6751

FAX #: (301)-975-3928

Email: sanghun.lee@nist.gov

Sigma Xi member: No

Category: Materials