| Issue |
Europhys. Lett.
Volume 55, Number 5, September 2001
|
|
|---|---|---|
| Page(s) | 640 - 646 | |
| Section | Atomic and molecular physics | |
| DOI | https://doi.org/10.1209/epl/i2001-00464-8 | |
| Published online | 01 December 2003 | |
Stretching of single polymer strands: A first-principles theory
1
Angewandte Physikalische Chemie am Physikalisch-Chemischen
Institut Universität Heidelberg - Im Neuenheimer Feld 253, D-69120,
Heidelberg, Germany
2
Department of Physics, Dalhousie University -
Halifax, N.S. B3H 3J5 Canada
Received:
5
March
2001
Accepted:
5
June
2001
A first-principles theory based on 1) ab initio quantum-mechanical calculations 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 (ethylene glycol) molecules, we achieve quantitative agreement with experimental data, for both hexadecane and water solvents.
PACS: 36.20.-r – Macromolecules and polymer molecules / 82.35.-x – Polymers: properties; reactions; polymerization / 62.25.+g – Mechanical properties of nanoscale materials
© EDP Sciences, 2001
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