Journal article
Dual-resolution coarse-grained simulation of the bisphenol-A-polycarbonate/nickel interface
Physical review. E, Statistical, nonlinear, and soft matter physics, v 67(2 Pt 1), pp 021807-2180712
Feb 2003
PMID: 12636708
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
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 A) 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 A from the wall is greatly sensitive to the orientational dependence of the phenoxy adsorption.
Metrics
Details
- Title
- Dual-resolution coarse-grained simulation of the bisphenol-A-polycarbonate/nickel interface
- Creators
- Cameron F Abrams - Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany. cfabrams@drexel.eduLuigi Delle SiteKurt Kremer
- Publication Details
- Physical review. E, Statistical, nonlinear, and soft matter physics, v 67(2 Pt 1), pp 021807-2180712
- Publisher
- Cold Spring Harbor Press; United States
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000181520200066
- Scopus ID
- 2-s2.0-85037184006
- Other Identifier
- 991014878749804721
UN Sustainable Development Goals (SDGs)
This publication has contributed to the advancement of the following goals:
Source: SDGs in the Output
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Physics, Fluids & Plasmas
- Physics, Mathematical