Proton transport in proton exchange membrane fuel cells

Proton Exchange Membrane fuel cells (PEMFC) are devices that produce electrical energy through electrochemical processes without generating pollution to the environment. The core of the PEMFC consists of a proton conducting membrane located between two platinum impregnated porous electrodes. The diffusion mechanism of the protons through water and the membrane of the fuel cell is a complex phenomenon still not very well understood.; This thesis introduces an integrated numerical approach for the modeling of protons in water. The research is focused on understanding the dynamics of the overall systems by modeling their behavior with integrated Molecular Dynamics/Direct Simulation Monte Carlo techniques. Two computer programs (MOLDYNA, PROTODYNA) have been developed that aid both in simulations and visualization of various particles through various media, with immediate application in modeling the proton transport in PEMFC.