Characterizing the Role of Potential Fluctuations on the Reactivity of a Solvated Electrolyte Pair

Molecular dynamics and free energy pertubarion simulations are performed on a solvated NaCl ion pair in order to determine the contribution of the madelung potential to the vertical energy gap in an electron transfer reaction. This will be acheived by computing the mutual information betweeen the madelung potential around the ions in an aqueous solution and the vertical energy gap using LAMMPs. The bulk water results will then be compared to energy gap calculations at an electrode surface to characterize the solvent effects on the electron transfer reaction.