DISTRIBUTIONS OF ATOMS IN FLUIDS USING LOCA
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The Ornstein-Zernike (OZ) equations [1] can be used to find probability distributions of atoms in fluid states where the primary unknowns are the radial pair correlation function and the direct correlation function. In order to specify conditions of the state, certain parameters such as density and temperature are chosen. While one can find a single solution to the OZ equations corresponding to particular parameter values, here we use LOCA (Sandia developed continuation software) in order to investigate solution behavior as the parameters density and temperature vary.
[1] B. Montgomery Pettitt,et al. Optimized theory for simple and molecular fluids. , 2007, The Journal of chemical physics.
[2] C. Kelley,et al. A fast solver for the Ornstein-Zernike equations , 2004 .