Phase equilibria of binary mixtures by molecular simulation and cubic equations of state

• Autor(a) principal: Cabral,V.F.
• Data de Publicação: 2001
• Outros Autores: Pinto,R.R.C., Tavares,F.W., Castier,M.
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Brazilian Journal of Chemical Engineering
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322001000200003
• topic: excess properties; combining rules; equations of state and molecular simulation

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.