Bulletin of the Korean Chemical Society

  • 제33권8호
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  • Pages.2553-2559
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  • 2012
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Monte Carlo Simulation on Adsorption Properties of Benzene, Toluene, and p-Xylene in MCM-41

  • 투고 : 2012.03.10
  • 심사 : 2012.05.03
  • 발행 : 2012.08.20
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초록

The adsorption properties of benzene, toluene, p-xylene in MCM-41 with heterogeneous and cylindrical pore were studied using grand canonical ensemble Monte Carlo simulation. The simulated isotherms were compared with experimental ones, and the different adsorption behaviors in MCM-41 with pore diameters of 2.2 and 3.2 nm were investigated. The simulated adsorption amounts above the capillary-condensation pressure agreed with the experimental ones. The simulation results showed that most molecular planes were nearly parallel to the pore axis. This orientation was not affected by the molecular position in the pore. The molecular planes were nearly parallel to the pore surface for the adsorbate molecules close to the pore wall, and the molecules in the MCM-41 with the pore diameter of 3.2 nm were ordered along the pore axis.

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피인용 문헌

  1. Confinement Effects on the Benzene Orientational Structure vol.130, pp.17, 2018, https://doi.org/10.1002/ange.201713115
  2. Confinement Effects on the Benzene Orientational Structure vol.57, pp.17, 2018, https://doi.org/10.1002/anie.201713115