Solutions to a reduced Poisson-Nernst-Planck system and determination of reaction rates Article

Li, B, Lu, B, Wang, Z et al. (2010). Solutions to a reduced Poisson-Nernst-Planck system and determination of reaction rates . PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, 389(7), 1329-1345. 10.1016/j.physa.2009.12.024

cited authors

  • Li, B; Lu, B; Wang, Z; McCammon, JA

authors

abstract

  • We study a reduced Poisson-Nernst-Planck (PNP) system for a charged spherical solute immersed in a solvent with multiple ionic or molecular species that are electrostatically neutralized in the far field. Some of these species are assumed to be in equilibrium. The concentrations of such species are described by the Boltzmann distributions that are further linearized. Others are assumed to be reactive, meaning that their concentrations vanish when in contact with the charged solute. We present both semi-analytical solutions and numerical iterative solutions to the underlying reduced PNP system, and calculate the reaction rate for the reactive species. We give a rigorous analysis on the convergence of our simple iteration algorithm. Our numerical results show the strong dependence of the reaction rates of the reactive species on the magnitude of its far field concentration as well as on the ionic strength of all the chemical species. We also find non-monotonicity of electrostatic potential in certain parameter regimes. The results for the reactive system and those for the non-reactive system are compared to show the significant differences between the two cases. Our approach provides a means of solving a PNP system which in general does not have a closed-form solution even with a special geometrical symmetry. Our findings can also be used to test other numerical methods in large-scale computational modeling of electro-diffusion in biological systems. © 2009 Elsevier B.V. All rights reserved.

publication date

  • April 1, 2010

published in

Digital Object Identifier (DOI)

start page

  • 1329

end page

  • 1345

volume

  • 389

issue

  • 7