Modelo mesoscópico de una membrana de intercambio protónico

Abstract

Este trabajo muestra un método para incluir soluciones iónicas implícitas combinando con macromoléculas cargadas, incluye los efectos electrostáticos que tienen el solvente sobre las macromoléculas, y como la carga de las macromoléculas afectan la distribución de iones de la solución iónica implícita, todo esto sin realizar la aproximación de sistemas iónicos en equilibrio.

Abstract: This work presents a method to include implicit ionic solutions, with explicit macromolecules, including electrostatic effects of the solvent into macromolecules, also show how macromolecules affect the distribution of ions of the implicit ionic solution, all without make the approximation of ionic systems in equilibrium. The method is used to construct a mesoscopic model of a fully hydrated proton exchange membrane. The model reproduces the segregation of phases, that corresponds to the morphological structure accepted for this type of membranes. The calculations of the conductivity that the model predicts are good approximations, and considering that the system is in diffusional control, the model reproduces trends in the behavior of electric current with changes in the level of membrane segregation. As conclusions, the model predicts that the structure of the membrane is not affected by the differences in potential imposed in the electrodes. It also shows that the conductivity of the membrane depends on the level of connectivity of the aqueous regions and the electroosmotic drag of the water does not affecting the conductivity of the membrane.