Stretching of single polymer strands: A first-principles theory
Angewandte Physikalische Chemie am Physikalisch-Chemischen
Institut Universität Heidelberg - Im Neuenheimer Feld 253, D-69120,
2 Department of Physics, Dalhousie University - Halifax, N.S. B3H 3J5 Canada
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