Fluid Phase Equilibria, Vol.120, No.1-2, 107-119, 1996
Simulation Studies on Mixtures of Dipolar with Nonpolar Linear-Molecules .2. A Mixing Rule for the Dipolar Contribution to the Helmholtz Energy
In recent equations of state an explicit expression for the dipolar contribution to the Helmholtz energy F-D is used. If such equations are applied to mixtures the problem of mixing rules for F-D arises. As a solution, a "one-fluid dipole moment mu(x)" is introduced which is based on perturbation theory. The accuracy of the approach is tested by simulation results for mixtures of dipolar with nonpolar linear molecules, In addition to the simulation runs from Part I (Muller et al. (1994)), results from 97 new NVT simulations are presented. Comparisons of pressures, internal energies, dipole energies and excess free energies from simulations with those obtained from the equation for F-D in combination with the one-fluid dipole moment mu(x) shows good to excellent agreement.
Keywords:AUGMENTED BACK EQUATION;POLYATOMIC FLUID MIXTURES;VAPOR-LIQUID-EQUILIBRIA;PERTURBATION-THEORY;STOCKMAYER FLUIDS;LENNARD-JONES;POLAR FLUIDS;STATE;THERMODYNAMICS;QUADRUPOLAR