Sample records for self-consistent field
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1

SSPBE: um programa para solução numérica da equação de Poisson-Boltzmann em simetria esférica com modelo de adsorção/ SSPBE: a program for numerical solution of the spherically symmetric Poisson-Boltzmann equation along with a site binding model

Dias, Luís Gustavo; Chaimovich, Hernan; Politi, Mário José
2002-11-01

Resumo em inglês A Fortran77 program, SSPBE, designed to solve the spherically symmetric Poisson-Boltzmann equation using cell model for ionic macromolecular aggregates or macroions is presented. The program includes an adsorption model for ions at the aggregate surface. The working algorithm solves the Poisson-Boltzmann equation in the integral representation using the Picard iteration method. Input parameters are introduced via an ASCII file, sspbe.txt. Output files yield the radial dis (mais) tances versus mean field potentials and average molar ion concentrations, the molar concentration of ions at the cell boundary, the self-consistent degree of ion adsorption from the surface and other related data. Ion binding to ionic, zwitterionic and reverse micelles are presented as representative examples of the applications of the SSPBE program.

Scientific Electronic Library Online (Portuguese)