Brownian dynamics simulation of polyelectrolyte dilute solutions: Relaxation time and elongational flow

Abstract

AbstractThe authors used the bead‐and‐spring model and the Brownian dynamics simulation technique including hydrodynamic interaction to study the behavior of dilute polyelectrolyte solutions under elongational flow. First they carried out simulations to determine the longest relaxation time of a polyelectrolyte, finding that the relaxation time depends on the ionic strength of the solution. Then, they studied the coil‐stretch transition of polyelectrolyte molecules in elongational flow and determined the critical value of the elongational rate necessary in order this transition to occur. In this way, they could compute the value of the Deborah number at which coil‐stretch transition sets in for polyelectrolyte dilute solutions. Finally, they studied the power law relationship that relates the critical elongational rate with the molecular weight of the polyelectrolyte. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 714–722, 2007