Stretching of single polymer strands: A first-principles theory

Authors
Kreuzer, HJ Grunze, M
Citation
Hj. Kreuzer et M. Grunze, Stretching of single polymer strands: A first-principles theory, EUROPH LETT, 55(5), 2001, pp. 640-646
Citations number
13
Categorie Soggetti
Physics
Journal title
EUROPHYSICS LETTERS
ISSN journal
02955075 → ACNP
Volume
55
Issue
5
Year of publication
2001
Pages
640 - 646
Database
ISI
SICI code
0295-5075(200109)55:5<640:SOSPSA>2.0.ZU;2-S
Abstract
A first-principles theory based on 1) ab initio quantum-mechanical calculat ions of the potential energy surfaces of the polymer conformers, and 2) the proper statistical mechanics, allows the parameter-free calculation of the thermodynamic properties of single polymer strands. Applied to poly ( ethy lene glycol) molecules, we achieve quantitative agreement with experimental data, for both hexadecane and water solvents.