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          Institute: MPI für Polymerforschung     Collection: MPI Polymerforschung     Display Documents

ID: 28381.0, MPI für Polymerforschung / MPI Polymerforschung
Dual-resolution coarse-grained simulation of the bisphenol-A- polycarbonate/nickel interface
Authors:Abrams, C. F.; Delle Site, L.; Kremer, Kurt
Date of Publication (YYYY-MM-DD):2003-02
Title of Journal:Physical Review E
Journal Abbrev.:Phys. Rev. E
Issue / Number:2
Sequence Number of Article:021807
Review Status:not specified
Audience:Not Specified
Abstract / Description:We present a dual-resolution coarse-graining scheme for efficient molecular dynamics simulations of bisphenol-A- polycarbonate (BP-A-PC) liquids in contact with a (111) nickel surface. The essential feature of this model is the strong adsorption of phenoxy chain ends, and the absence of adsorption by other parts of the chains. Details of how phenoxy chain ends interact with the nickel surface were extracted from Car- Parrinello molecular dynamics calculations of adsorption of phenol on nickel. These calculations show that phenol adsorption on nickel is short ranged (<3 Å) and strongly dependent on the C1-C4 orientation of the ring. The structure of BP-A-PC prevents internal phenylene groups from interacting with the surface, due to steric hindrances from the noninteracting isopropylidenes. These dependencies are incorporated in the coarse-grained model of the BP-A-PC chain by resolving chain-terminating carbonate groups with atomistic detail, while the rest of the chain is represented by coarsened "beads." This allows specification of the C1-C4 orientation of the terminal phenoxy groups, while overall allowing for system equilibration with reasonable computer time. We simulate liquids of up to 240 chains of ten chemical repeat units, confined in a slit pore formed by two frozen (111) planes of atoms with the lattice spacing of nickel. We find that the strong adsorption of chain ends has a large effect on the liquid structure through a distance of more than two bulk radii of gyration from the surface. These effects are explained by a competition among single- and double-end adsorption, and dense packing. The structure of the interface less than 10 Å from the wall is greatly sensitive to the orientational dependence of the phenoxy adsorption.
Comment of the Author/Creator:Date: 2003, FEB
External Publication Status:published
Document Type:Article
Affiliations:MPI für Polymerforschung
External Affiliations:Drexel Univ, Dept Chem Engn, Philadelphia, PA 19104 USA
Identifiers:ISI:000181520200066 [ID No:1]
ISSN:1063-651X [ID No:2]
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