Dissipative particle dynamics simulations of complexes comprised of cylindrical polyelectrolyte brushes and oppositely charged linear polyelectrolytes.
Dissipative particle dynamics (DPD) approach is used to investigate the conformational behaviors and interactions of the complex between a cylindrical polyelectrolyte brush (CPB) and linear polyelectrolytes (LPs) with opposite charges. The effective complex between CPB and LPs and its dependence on the amount and length of LPs are examined. It is found that the CPB conformation presents collapse and reswelling with the increasing amount of LPs. The collapse is caused by the replacement of monovalent CPB counterions by LPs and the condensation of LPs on the CPB which reduce the osmotic pressure inside the brush. The swelling of the collapsed CPB is induced by the excluded volume effects of additionally absorbed LPs and LP counterions. The results show that the addition of LPs can not enhance the effective complex between the CPB and LPs when the total charge of LPs exceeds that of CPB. Our simulation also demonstrates that the increase of the LP length leads to a shrinking of the CPB which consequently exhibits rod-like or spherical conformations. The most effective complex between a CPB and LPs can be reached only when the contour length of LPs is not less than that of the CPB side chain.
Yan
Li-Tang
LT
Physikalische Chemie II, Universität Bayreuth, D-95440 Bayreuth, Germany.
Zhang
Xinjun
X