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Docking of a polymer chain on a surface with Monte Carlo methods illustrated by polyimide on silicon
Author(s) -
Hädicke Erich,
Brode Stefan
Publication year - 1993
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19930650123
Subject(s) - polyimide , polymer , van der waals force , monte carlo method , materials science , silicon , molecule , chemical physics , polymer chemistry , crystallography , chemistry , nanotechnology , layer (electronics) , composite material , organic chemistry , optoelectronics , statistics , mathematics
A computer simulation technique for docking small molecules in the cavities of zeolites has been used for modelling the arrangements of a single polymer chain on a crystalline solid substrate in atomistic detail. This Monte Carlo procedure calculates a large number of polymer/solid arrangements and eliminates identical aggregates. We model only the physicosorption between the two phases by taking only the nonbonding van der Waals interactions into account. The interface of a single polyimide chain and the Si (100) plane is used as a test case. We found, that the aromatic rings of the deposited polyimide prefer a coplanar arrangement to the Si surface. In this arrangement the polymer chain is distorted compared with the conformation in vacuum.