Flexible polyelectrolyte simulations at the Poisson-Boltzmann level: A comparison of the kink-jump and multigrid configurational-bias Monte Carlo methods

A approach for simulating the motions of flexible polyelectrolyte chains based on the continous kink-jump Monte Carlo technique coupled to a lattice field theory was discussed. The comparison of the approach with the configurational-bias Monte Carlo technique, in which the chains were grown on a lattice and the PB equation was solved for each configuration was presented. It was found that two approached were used to calculate end-to-end distances of charged polymer chains in solution with varying ionic strength. Analysis shows that the configurational-bias Monte Carlo /multigrid PB method was more efficient and the kink-jump Monte-Carlo method showed potential for simulating nonequilibrium polyelectrolyte dynamics.