Phase diagram of complex fluids using an efficient integral equation method - art. no. 204901

We present an adaptive technique for the determination of the phase diagram of fluids within the integral equation theory. It enables an efficient and accurate systematic mapping of the thermodynamic space in order to construct the binodal and spinodal lines. Results are obtained with the thermodynamically consistent integral equation proposed by Sarkisov [J. Chem. Phys. 114, 9496 (2001)] within the tangent linear technique that yields an exact differentiation of correlation functions. The generality of the numerical approach is assessed by determining both the liquid-vapor coexistence and the critical parameters of the generalized Lennard-Jones (n,6) potentials with varying repulsive part, including the hard-sphere limit.