Monte Carlo simulation of a coarse-grained model of polyelectrolyte networks.
The structure and properties of a coarse-grained model of a polyelectrolyte network is studied by means of Monte Carlo simulations. Counterions are treated explicitly, and permanent tetrafunctional cross-linking sites are annealed. The resulting pressure-density relationships exhibit a strong dependence on the strength of electrostatic interactions. A discontinuous volume change is observed when electrostatic interactions are strong. The structure of the model networks is examined at various conditions, and it is found to be considerably different from that of noncross-linked polyelectrolytes.
Yan
Qiliang
Q
Department of Chemical Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA.
de Pablo
Juan J
JJ