Nitrate-Ion interactions following photolysis within aqueous solutions remain an area of active research. In a previous experiment in our lab, the amount of nitrate within different solvation environments changed over time, indicating that the solvation environment is sensitive to photoproducts. We performed the needed Molecular Dynamics (MD) simulations required to understand these interactions. These included performing deionized simulations in which 512 molecules of water � utilizing the AMOEBA force field parameter set � created a solvation box around a single molecule of Hydrogen Peroxide, and later, around a sodium cation with chlorine counter anion. Our current nitrate environment is 221 water molecules, 4 nitrate anions, 4 sodium cations, all solvated within an 18.5 �3 box. This will work in conjunction with the previous Raman, IR, and UV-VIS spectra that have been taken to fully understand these nitrate-ion interactions within aqueous solutions.

Molecular dynamics simulations of nitrate-ion systems within aqueous solutions

243rd National Meeting (2012)

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