Volume 55, Number 5, September 2001
|Page(s)||640 - 646|
|Section||Atomic and molecular physics|
|Published online||01 December 2003|
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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.