Journal article
Polymers near metal surfaces: selective adsorption and global conformations
Physical review letters, v 89(15), pp 156103-156103/4
07 Oct 2002
PMID: 12366003
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
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.
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Details
- Title
- Polymers near metal surfaces: selective adsorption and global conformations
- Creators
- L Delle Site - Max-Planck-Institute for Polymer Research, P.O. Box 3148, D-55021 Mainz, GermanyC F AbramsA AlaviK Kremer
- Publication Details
- Physical review letters, v 89(15), pp 156103-156103/4
- Publisher
- Cold Spring Harbor Press; United States
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000178195500031
- Scopus ID
- 2-s2.0-0037037945
- Other Identifier
- 991014878183104721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Physics, Multidisciplinary