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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents



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ID: 28599.0, MPI für Polymerforschung / MPI Polymerforschung
Polymers near metal surfaces: Selective adsorption and global conformations
Authors:Delle Site, L.; Abrams, C. F.; Alavi, A.; Kremer, Kurt
Language:English
Date of Publication (YYYY-MM-DD):2002-10-07
Title of Journal:Physical Review Letters
Journal Abbrev.:Phys. Rev. Lett.
Volume:89
Issue / Number:15
Start Page:156103
End Page:156103
Sequence Number of Article:156103
Review Status:No review
Audience:Not Specified
Abstract / Description:We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties, a suitably coarse-grained bead-spring model is simulated by molecular dynamics methods with model parameters directly derived from quantum chemical calculations. The surface interactions are parametrized and incorporated by extensive quantum mechanical density functional calculations using the Car-Parrinello method. We find strong chemisorption of chain ends, resulting in significant modifications of the melt composition when compared to an inert wall.
Comment of the Author/Creator:Date: 2002, OCT 7
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England
Identifiers:ISI:000178195500031 [ID No:1]
ISSN:0031-9007 [ID No:2]
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