Aggregation of rod-like polyelectrolyte chains in the presence of monovalent counterions

A Varghese and R Rajesh and S Vemparala, JOURNAL OF CHEMICAL PHYSICS, 137, 234901 (2012).

DOI: 10.1063/1.4771920

Using molecular dynamics simulations, it is demonstrated that monovalent counterions can induce aggregation of similarly charged rod-like polyelectrolyte chains. The critical value of the linear charge density for aggregation is shown to be close to the critical value for the extended-collapsed transition of a single flexible polyelectrolyte chain, and decreases with increasing valency of the counterions. The potential of mean force along the center of mass reaction coordinate between two similarly charged rod-like polyelectrolytes is shown to develop an attractive well for large linear charge densities. In the attractive regime, the angular distribution of the condensed counterions is no longer isotropic. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4771920

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