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

作者：Varghese Anoop^*; Rajesh R; Vemparala Satyavani

来源：Journal of Chemical Physics, 2012, 137(23): 234901.

DOI：10.1063/1.4771920

• aggregation
• molecular dynamics method
• polymer electrolytes

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.

• 出版日期2012-12-21
• 单位常州工学院