화학공학소재연구정보센터
Journal of Chemical Physics, Vol.120, No.20, 9817-9821, 2004
Flexible polyelectrolyte simulations at the Poisson-Boltzmann level: A comparison of the kink-jump and multigrid configurational-bias Monte Carlo methods
We present a new approach for simulating the motions of flexible polyelectrolyte chains based on the continuous kink-jump Monte Carlo technique coupled to a lattice field theory based calculation of the Poisson-Boltzmann (PB) electrostatic free energy "on the fly." This approach is compared to the configurational-bias Monte Carlo technique, in which the chains are grown on a lattice and the PB equation is solved for each configuration with a linear scaling multigrid method to obtain the many-body free energy. The two approaches are used to calculate end-to-end distances of charged polymer chains in solutions with varying ionic strengths and give similar numerical results. The configurational-bias Monte Carlo/multigrid PB method is found to be more efficient, while the kink-jump Monte Carlo method shows potential utility for simulating nonequilibrium polyelectrolyte dynamics. (C) 2004 American Institute of Physics.