Home

About

Advanced Search

Browse by Discipline

Scientific Societies

E-print Alerts

Add E-prints

E-print Network
FAQHELPSITE MAPCONTACT US


  Advanced Search  

 
Polymers near Metal Surfaces: Selective Adsorption and Global Conformations L. Delle Site,1
 

Summary: Polymers near Metal Surfaces: Selective Adsorption and Global Conformations
L. Delle Site,1
C. F. Abrams,1
A. Alavi,2
and K. Kremer1
1
Max-Planck-Institute for Polymer Research, P.O. Box 3148, D-55021 Mainz, Germany
2
Department of Chemistry, Cambridge University, Lensfield Road, Cambridge CB2 1EW, United Kingdom
(Received 22 May 2002; published 20 September 2002)
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.
DOI: 10.1103/PhysRevLett.89.156103 PACS numbers: 68.43.Bc, 31.15.Ar, 36.20.Ey, 61.25.Hq
Understanding how polymer molecules behave near
metal surfaces would greatly enhance our ability to con-

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry