Continuation for Atomic and Molecular Fluids Using Loca

We wish to obtain accurate structural and thermodynamic properties of both atomic and molecular fluids. Current equations used to describe such quantities have significant shortcomings. In [8], Marucho and Pettitt propose an improvement upon the existing theory. We present a computational approach to solving this new theory and enable simulations of fluid properties change as a function of fluid densities. This analysis can be accomplished through a continuation study. We present continuation results for atomic fluids using the software package LOCA in Trilinos, a Sandia National Labs solver framework. Further, we discuss how to approach a similar continuation study for molecular fluids.