Bulletin of the Korean Chemical Society

  • 제21권11호
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  • Pages.1133-1137
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  • 2000
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Gibbs Ensemble Monte Carlo Simulation for Vapor-Liquid Equilibrium of Binary Mixtures $CO_2/C_3H_8$, $CO_2/CH_3OCH_3$, and $CO_2/CH_3COCH_3$

  • 발행 : 20001100
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초록

Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor- liquid coexistence properties for the binary mixtures $CO_2/C_3H8$, $CO_2/CH_3OCH_3$, and $CO_2/CH_3COCH_3.$ 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 $CO_2$ molecules tended to form cluster with each other and $C_3H8$ molecules also aggregated each other due to the weak interaction between $CO_3$ and $C_3H8$ molecule. However the interaction potentials between the same components were similar to those between the different components in the liquid mixtures $CO_2/CH_3OCH_3$ and $CO_2/CH_3COCH_3$.

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참고문헌

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피인용 문헌

  1. Monte Carlo Simulation for Vapor-Liquid Equilibrium of Binary Mixtures CO2/CH3OHCO2/C2 H5OH, and CO2/CH3CH2CH vol.23, pp.6, 2000, https://doi.org/10.5012/bkcs.2002.23.6.811
  2. An advanced Gibbs-Duhem integration method: Theory and applications (19 pages) vol.124, pp.5, 2006, https://doi.org/10.1063/1.2137706
  3. Atomistic simulation of CO2 solubility in poly(ethylene oxide) oligomers vol.112, pp.11, 2000, https://doi.org/10.1080/00268976.2013.842660
  4. Vapour-liquid equilibrium of acetone-CO2 mixtures of different compositions at the vicinity of the critical point vol.34, pp.None, 2000, https://doi.org/10.1016/j.jcou.2019.07.001