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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 11
BKCSDE 21(11)
November 20, 2000 

Gibbs Ensemble Monte Carlo Simulation for Vapor-Liquid Equilibrium of Binary Mixtures CO2/C3H8, CO2/CH3OCH3, and CO2/CH3COCH3
Sung-Doo Moon, Byung Kee Moon
Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor- liquid coexistence properties for the binary mixtures CO₂/C₃H8, CO₂/CH₃OCH₃, and CO₂/CH₃COCH₃. For all the molecules the potential between sites in different molecules was simply calculated by the Lennard-Jones potential. Density of the mixture, composition of the mixture, the pressure-composition diagram, the chemical potential of component, and the radial distribution function were calculated at vapor- liquid equilibrium. The composition and the density of both vapor and liquid from simulation agreed considerably well with the experimental values over a wide range of pressures. The radial distribution functions in the liquid mixtures showed that CO₂ molecules tended to form cluster with each other and C₃H8 molecules also aggregated each other due to the weak interaction between CO₃ and C₃H8 molecule. However the interaction potentials between the same components were similar to those between the different components in the liquid mixtures CO₂/CH₃OCH₃ and CO₂/CH₃COCH₃.
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