Journal of Physical Chemistry B, Vol.103, No.36, 7681-7686, 1999
Properties of coexisting phases for the ethanol-ethane binary system by computer simulation
Thermodynamic properties (configurational energies, compositions, densities) and structural characteristics of coexisting liquid and vapor phases in the ethanol-ethane binary system at the temperature 348.15 K in the pressure range 1.70-7.83 MPa are calculated by the Gribbs ensemble Monte Carlo method. Obtained values are in satisfactory agreement both with the experimental data and the results of the application of the hole quasichemical group-contribution model (at pressures far enough from the critical point). The calculated phase diagram at 348.15 K agrees satisfactorily with the experimental one; the value of the critical pressure obtained from:simulations is about 13% lower than that from the experiment.