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



Document title: Phase equilibria of binary mixtures by molecular simulation and cubic equations of state
Journal: Brazilian journal of chemical engineering
Database: PERIÓDICA
System number: 000308803
ISSN: 0104-6632
Authors: 1
2

Institutions: 1Universidade Federal do Rio de Janeiro, Escola de Quimica, Rio de Janeiro. Brasil
2Petroleo Brasileiro S.A., Centro de Pesquisas e Desenvolvimento Leopoldo Americo M. de Mello, Rio de Janeiro. Brasil
Year:
Season: Jun
Volumen: 18
Number: 2
Pages: 149-161
Country: Brasil
Language: Inglés
Document type: Artículo
Approach: Experimental, aplicado
English abstract 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
Disciplines: Química
Keyword: Fisicoquímica y química teórica,
Equilibrio vapor-líquido,
Propiedades de exceso,
Reglas de combinación,
Ecuaciones de estado,
Simulación molecular
Keyword: Chemistry,
Physical and theoretical chemistry,
Vapor-liquid equilibrium,
Excess properties,
Combining rules,
Equations of state,
Molecular simulation
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