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Monte Carlo simulation on the adsorption properties of carbon tetrachloride, neopentane, and cyclohexane in MCM-41

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Abstract

The adsorption properties of carbon tetrachloride, neopentane, and cyclohexane in MCM-41 with heterogeneous and cylindrical pores have been studied by using grand canonical ensemble Monte Carlo simulation. The adsorption isotherm, average potential of adsorbate, isosteric heat of adsorption, and number density of molecules in MCM-41 were calculated. The simulated isotherms were compared with experimental ones. Also, different adsorption behaviors in MCM-41 with pore diameter of 2.2 and 3.2 nm were discussed. The capillary-condensation pressure increased for a given adsorbate with an increase in pore diameter. The average densities of carbon tetrachloride, neopentane, and cyclohexane in the two different pores above the capillary-condensation pressure were smaller than the corresponding liquid densities by about 12%. The adsorbate molecules did not form the multilayer in pore below the capillary-condensation pressure. The number of adsorption layers of molecules was constant in a given pore for the three adsorbates above the capillary-condensation pressure. Carbon tetrachloride molecules in pore were also ordered along the pore axis.

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Authors and Affiliations

  1. Department of Chemistry, Pukyong University, Busan, 608-737, Korea

    Sung Doo Moon

  2. Department of Chemical Engineering, Dongeui University, Busan, 614-010, Korea

    Dae Woong Choi

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  1. Sung Doo Moon
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  2. Dae Woong Choi
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Correspondence to Sung Doo Moon.

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Moon, S.D., Choi, D.W. Monte Carlo simulation on the adsorption properties of carbon tetrachloride, neopentane, and cyclohexane in MCM-41. Korean J. Chem. Eng. 26, 1098–1105 (2009). https://doi.org/10.1007/s11814-009-0183-x

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  • DOI: https://doi.org/10.1007/s11814-009-0183-x

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