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Monte-Carlo-self consistent field method in the polyelectrolyte theory.

P N Vorontsov-Velyaminov·A P Lyubartsev
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Abstract

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.

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AlgorithmsDNAElectrolytesIonsModels, MolecularMonte Carlo MethodNucleic Acid ConformationOperations ResearchJournal Article

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BibTeXRIS

P N Vorontsov-Velyaminov, A P Lyubartsev. 1989. Monte-Carlo-self consistent field method in the polyelectrolyte theory.. https://doi.org/10.1080/07391102.1989.10508517

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