Fluctuation Solution Theory (FST) provides relationships between the thermodynamic properties of a solution and the underlying pair distribution functions. Recently, we extended the theory to provide relationships between derivatives of the original thermodynamic properties and integrals over the triplet and quadruplet distributions. These relationships are used to extract the corresponding integrals from the existing experimental data for pure water and some binary solutions. The experimental data is complimented with molecular dynamics simulations of the solution mixtures. In particular, we investigate the effect of including explicit polarization in simulations of liquid water. A comparison of simulated and experimentally derived integrals is also performed and provides a quantitative way to assess the quality of current liquid state force fields.

Recent applications of fluctuation solution theory

248th National Meeting (2014)

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