Computer Simulations of Fuel Cells: Modeling of Surfactants and Polymeric Membranes for Fuel Cells Applications

Fuel cells are already integral to our lives and will likely become more important in the next decades. As with many other interesting systems however, probing them by using experimental techniques is difficult due to the time- and length-scales involved in the processes that occur during operation. Computational modeling can access these scales and has been used to build predictive models of various fuel cell components. Nevertheless, bridging analysis between the atomic and macroscopic scale processes of fuel cell operation remains problematic. One possible solution is to employ coarse-grained simulations to explore macroscopic time- and length scales while preserving key atomistic details. Here we illustrate and test a general approach to parametrize a coarse-grained force field, by reproducing both macroscopic experimental properties and microscopic structural information from atomistic simulations. While the current focus is on polyelectrolytes and surfactants in water and methanol, these same techniques can be extended to study other systems or to refine existing force fields to improve understanding of the processes that influence fuel cell operation.