Stretching of single polymer strands: A first-principles theory

被引：39

作者：

Kreuzer, HJ

Grunze, M

机构：

[1] Univ Heidelberg, Angew Phys Chem Phys Chem Inst, D-69120 Heidelberg, Germany

[2] Dalhousie Univ, Dept Phys, Halifax, NS B3H 3J5, Canada

来源：

EUROPHYSICS LETTERS | 2001年 / 55卷 / 05期

关键词：

D O I：

10.1209/epl/i2001-00464-8

中图分类号：

O4 [物理学];

学科分类号：

0702 [物理学];

摘要：

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.

引用

页码：640 / 646

页数：7

共 13 条

[1]

Solvent effects .5. Influence of cavity shape, truncation of electrostatics, and electron correlation ab initio reaction field calculations [J].