Stretching of a semiflexible chain composed of elastic bonds

• Published in: Polymer science. Series A, Chemistry, physics Chemistry, physics, 2010-06, Vol.52 (6), p.655-661
• Main Authors: Balabaev, N. K., Borodin, I. P., Khazanovich, T. N.
• Format: Article
• Language: English
• Subjects: Chemistry; Chemistry and Materials Science; Polymer Sciences; Theory and Modeling
• ISSN: 0965-545X; 1555-6107
• DOI: 10.1134/S0965545X1006012X

We study the extension of semiflexible (persistent) polymer chains composed of elastic bonds under the action of forces applied to their ends. For a given discrete model of a chain, the effective potential energy includes three components: the energy of bonds in the external dipole field, the energy of elastic deformation of bonds, and the energy of bending, which depends on the angles between neighboring bonds. The extension/contraction modulus of bonds is high but finite. To calculate the relative extension and its variance, the variational method for finding the maximum eigenvalue of the transfer operator in the space of orientations of bonds is used. For chains composed of more than ten bonds, the results appear to approach the data of simulation of chain extension by the collisional molecular dynamics method. Two proposed extensionforce dependences are compared with the computer experiment, and this comparison makes it possible to define the limits of their applicability.