Monte-Carlo-self consistent field method in the polyelectrolyte theory.
A new time saving numerical method for calculation of equilibrium potential and density distribution of mobile ions around the polyion in a polyelectrolyte system is proposed: the region around the polyion is being divided into two zones-internal and external; in the internal zone all the ions are accounted explicity with the aid of Monte-Carlo procedure; in the external zone the combined Monte-Carlo-self consistent field method proposed earlier is applied, an exchange of ions between regions is being implied. For 1:1 electrolyte the optimal choice of the boundary between the zones has been demonstrated. As an example of a more complicated system calculation for 2:2:1:1 electrolyte was carried out.
Vorontsov-Velyaminov
P N
PN
Scientific Research Institute of Physics, Leningrad State University, USSR.
Lyubartsev
A P
AP
D000465:Algorithms; D004247:DNA; D004573:Electrolytes; D007477:Ions; D008958:Models, Molecular; D009010:Monte Carlo Method; D009690:Nucleic Acid Conformation; D009874:Operations Research
D004573:Electrolytes; D007477:Ions; D004247:DNA