Monte Carlo simulations of polyion−macroion complexes. 2. Polyion length and charge density dependence

Akinchina, A; Linse, P

Abstract

The complexation between a polyion and an oppositely charged spherical macroion in the framework of the
primitive model has been studied by the use of Monte Carlo simulations. The polyion length, linear charge
density, and bare persistence length are varied systematically, while the properties of the macroion are kept
constant. The polyion charge to macroion charge ratio is varied between 1/4 and 4. The structure of the
complex is investigated by direct visualization; polyion bead complexation probability; loop, tail, and train
characteristics; degree of overcharging; and tail joint probability functions. The strongest complexes are
observed for flexible chains, where the polyion is folded around the macroion. In the case of fully flexible
chains, a transition from a collapsed state to a fluctuating two-tail state and eventually to a one-tail state are
observed as the chain length is increased. As the stiffness is increased, several complex structures, such as
multiloop, single-loop, and solenoid arrangements, and finally a structure involving only a single contact
between the polyion and the macroion occur. In particular, for long and highly charged polyions, a transition
from the one-tail state to a two-tail state appears as the chain stiffness is increased. A discussion with recent
theories and other simulation studies is also provided.

Citation

Akinchina, A., & Linse, P. (2003). Monte Carlo simulations of polyion−macroion complexes. 2. Polyion length and charge density dependence. Journal of Physical Chemistry B, 107(32), 8011-8021. https://doi.org/10.1021/jp022460f

• Journal Article Type: Article
• Publication Date: Jan 1, 2003
• Deposit Date: Mar 3, 2017
• Journal: The Journal of Physical Chemistry B
• Print ISSN: 1520-6106
• Electronic ISSN: 1520-5207
• Publisher: American Chemical Society
• Volume: 107
• Issue: 32
• Pages: 8011-8021
• DOI: https://doi.org/10.1021/jp022460f
• Publisher URL: http://dx.doi.org/10.1021/jp022460f
• Related Public URLs: http://pubs.acs.org/journal/jpcbfk