Chemical Engineering Commons^™

Molecular Dynamics Calculations Of The Electrochemical Properties Of Electrolyte Systems Between Charged Electrodes, Richard L. Rowley, Paul S. Crozier, Douglas Henderson

Faculty Publications

We investigate the interfacial electrochemical properties of an aqueous electrolyte solution with discrete water molecules in slab geometry between charged atomistic electrodes. Long-range intermolecular Coulombic interactions are calculated using the particle particle particle mesh method with a modification to account for the slab geometry. Density distribution profiles and potential drops across the double layer are given for 0, 0.25, and 1 M aqueous electrolyte solutions each electrode surface charges. Results are compared qualitatively with experimental x-ray scattering findings, other computer simulation results, and traditional electrochemistry theory. The interfacial fluid structure characteristics are generally in good qualitative agreement with the conclusions …