Free energy changes can be used to calculate standard reduction potentials, which can then be used to establish an absolute standard reduction potential scale. The preexisting scale is not absolute, but rather the values are defined relative to the standard hydrogen electrode (SHE). This study aimed to find exact free energy changes through the use of accurate molecular dynamic simulations that matched experimental findings. The simulations were run using the B3LYP functional with the 6-31G* and 6-311++G** basis sets implemented in Terachem. Using each basis set, four different systems were run containing a Mg+ or Mg2+ ion in a water cluster of both 42 or 64 water molecules. A single point energy calculation was used to find the free energy change from a system containing Mg2+ to one containing Mg+. In future work these energies can then be used to calculate absolute standard reduction potentials for magnesium.

Free energy changes of magnesium ions in water clusters using quantum molecular dynamic simulations

251st National Meeting (2016)

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