Open AccessPhase equilibria of binary mixtures by molecular simulation and cubic equations of state
Author(s) -
Vladimir Ferreira Cabral,
Roberta R. Pinto,
Frederico W. Tavares,
Marcelo Castier
Publication year - 2001
Publication title -
brazilian journal of chemical engineering/brazilian journal of chemical engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.313
H-Index - 52
eISSN - 1678-4383
pISSN - 0104-6632
DOI - 10.1590/s0104-66322001000200003
Subject(s) - binary number , thermodynamics , statistical physics , equation of state , canonical ensemble , monte carlo method , representation (politics) , vapor–liquid equilibrium , chemistry , physics , mathematics , statistics , arithmetic , politics , political science , law
Molecular simulation data were used to study the performance of equations of state (EoS) and combining rules usually employed in thermodynamic property calculations. The Monte Carlo method and the Gibbs ensemble technique were used for determining composition and densities of vapor and liquid phases in equilibrium for binary mixtures of Lennard-Jones fluids. Simulation results are compared to data in the literature and to those calculated by the t-PR-LJ EoS. The use of adequate combining rules has been shown to be very important for the satisfactory representation of molecular simulation data