Premium
Multiscale modeling of polymers on a surface: From ab initio density functional calculations of molecular adsorption to large‐scale properties
Author(s) -
Delle Site Luigi,
Kremer Kurt
Publication year - 2004
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.20330
Subject(s) - ab initio , adsorption , polymer , density functional theory , chemical physics , computational chemistry , ab initio quantum chemistry methods , chemistry , thermodynamics , conformational entropy , molecular dynamics , materials science , statistical physics , molecule , physics , organic chemistry
By combining ab initio density functional calculations and polymer coarse‐grained models we study the interplay of adsorption energy and conformational entropy for polymer systems in contact with a surface. The central idea is to divide the chain or even the monomers into submolecules small enough to allow an ab initio study of molecular adsorption at the surface. By making appropriate considerations, this can then be incorporated into a coarse‐grained model for the polymer–surface interaction. The modeling procedure consists of applying a qualitative adsorption mechanism together with coarse‐grained polymer conformations. The main advantage of such an approach is that direct potential parameterizations are not required and that for the current purpose ab initio calculations are sufficiently accurate. Our method is rather general and can be applied to a large class of polymers interacting with surfaces. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005