Ionic size effects on the Poisson-Boltzmann theory

• Autor(a) principal: Colla, Thiago Escobar
• Data de Publicação: 2017
• Outros Autores: Lopes, Lucas Nunes, Santos, Alexandre Pereira dos
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Repositório Institucional da UFRGS
• Texto Completo: http://hdl.handle.net/10183/181167
• topic: Nanopartículas; Equação de Poisson-Boltzmann; Método de Monte Carlo; Teoria do funcional de densidade

In this paper, we develop a simple theory to study the effects of ionic size on ionic distributions around a charged spherical particle. We include a correction to the regular Poisson-Boltzmann equation in order to take into account the size of ions in a mean-field regime. The results are compared with Monte Carlo simulations and a density functional theory based on the fundamental measure approach and a second-order bulk expansion which accounts for electrostatic correlations. The agreement is very good even for multivalent ions. Our results show that the theory can be applied with very good accuracy in the description of ions with highly effective ionic radii and low concentration, interacting with a colloid or a nanoparticle in an electrolyte solution.