Influence of Temperature on Liquid–Liquid Equilibrium of Methanol + Toluene + Hexane Ternary Systems at Atmospheric Pressure

Abstract

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Detecting Liquid–Liquid Phase Separations Using Molecular Dynamics Simulations and Spectral Clustering

“…In particular, by using a spectral clustering algorithm, we found that the distribution of the cluster sizes has a peculiar behavior in the critical region in that it shows both a “fat tail” corresponding to large aggregates and a non-negligible population of monomers. Accordingly, the Shannon entropy of this distribution calculated as a function of temperature possesses a maximum close to the experimental critical temperature, indicating accurate prediction of the phase transition …”

“…Accordingly, the Shannon entropy of this distribution calculated as a function of temperature possesses a maximum close to the experimental critical temperature, indicating accurate prediction of the phase transition. 41 ■ METHODS Molecular Dynamics Simulation. Molecular dynamics (MD) simulations were carried out on two systems of methanol/hexane and Lennard−Jones (LJ) mixtures using the LAMMPS package.…”