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

Akinchina, A ORCID: and Linse, P 2003, 'Monte Carlo simulations of polyion−macroion complexes. 2. Polyion length and charge density dependence' , The Journal of Physical Chemistry B, 107 (32) , pp. 8011-8021.

[img] PDF - Published Version
Restricted to Repository staff only

Download (482kB) | Request a copy


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.

Item Type: Article
Schools: Schools > School of Environment and Life Sciences > Biomedical Research Centre
Journal or Publication Title: The Journal of Physical Chemistry B
Publisher: ACS Publications
ISSN: 1520-6106
Related URLs:
Depositing User: A Akinshina
Date Deposited: 03 Mar 2017 09:49
Last Modified: 16 Feb 2022 18:16

Actions (login required)

Edit record (repository staff only) Edit record (repository staff only)


Downloads per month over past year