An extension of the transferable potentials for phase equilibria-united atom (TraPPE-UA) force field to acrylate and methacrylate monomers is presented. New parameters were fit to the liquid density, normal boiling point, saturated vapor pressure, and (where experimentally available) critical constants of 1,3-butadiene, isoprene, methyl acrylate, and methyl methacrylate using Gibbs ensemble Mon...

In biodiesel production processes using supercritical methanol, the phase equilibria for methanol + fatty acid methyl ester systems near the critical temperature of methanol (Tc = 512.6 K) are required as the fundamental data. A flow type method was applied to measure the vapor-liquid equilibria for methanol + fatty acid methyl ester binary systems at 493 – 543 K. The phase behavior was studied...

A concentration-dependent surface area parameter model (Iwai, Fluid Phase Equilibria, 465 (2018) 24–32) was modified to avoid the restriction conditions for parameters of pure components. The is applied correlate ternary liquid-liquid equilibria and constituent binary phase with one set parameters. correlated results both vapor-liquid obtained by are better than those NRTL UNIQUAC models. simul...

We report Monte Carlo simulations that show a closed-loop liquid-vapor equilibrium in a pure substance. This finding has been achieved on a two-dimensional lattice model for patchy particles that can form network fluids. We have considered related models with a slightly different patch distribution in order to understand the features of the distribution of patches on the surface of the particle...