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Received February 25, 2011
Accepted September 22, 2011
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This is an Open-Access article distributed under the terms of the Creative Commons Attribution Non-Commercial License (http://creativecommons.org/licenses/bync/3.0) which permits
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Diffusion coefficients of supercritical carbon dioxide and its mixtures using molecular dynamic simulations
Department of Chemical and Biomolecular Engineering, Sogang University, Seoul 121-742, Korea 1Department of Chemical Systems and Engineering, Kyushu University, Fukuoka 812-8581, Japan
Korean Journal of Chemical Engineering, July 2012, 29(7), 935-940(6), 10.1007/s11814-011-0248-5
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Abstract
Molecular dynamic simulations have been evaluated for systems containing supercritical carbon dioxide to predict high-pressure diffusion coefficients of binary mixtures. Diffusion coefficients of high boiling compounds in supercritical fluids are important for the design of supercritical extractors, separators and reactors. Since high-pressure experiments are time intensive and difficult to perform, molecular simulations could prove a useful framework to obtain thermodynamic properties; however, their reliability is still in question. In this work, an NVT ensemble single site model molecular dynamic simulation using gear predictor corrector algorithm has been applied to calculate diffusion coefficients of carbon dioxide, naphthalene, 2,6-dimethylnaphthalene and 2,7-dimethylnaphthalene in supercritical carbon dioxide system at 317.5 K. The Lennard-Jones (12-6) and the Coulomb potential function have been combined into_x000D_
an intermolecular potential function to measure the binary molecular interaction. The simulation results of the diffusion coefficients are being compared with similar experimental data near the critical points. The calculated diffusion coefficients for each system behaved as a monotonic decreasing function of the molar density and the molecular simulations results, and the selected experimental data are in good agreement.
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Harris JG, Yung KH, J. Phys. Chem., 99(31), 12021 (1995)
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Higashi H, Iwai Y, Arai Y, Chem. Eng. Sci., 56(10), 3027 (2001)
White A, DSTO aeronautical and maritime research laboratory, Melbourne (2000)
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Ware W, Distributed molecular modeling over very-low-bandwidth computer networks, The Fifth Foresight Conference on Molecular Nanotechnology (1997)
McGaughey GB, Gagne M, Rappe AK, J. Biological Chem., 273, 15458 (1998)
O’hern HA, Martin JJ, Ind. Eng. Chem., 47, 2081 (1955)
Etesse P, Zega JA, Kobayashi R, J. Chem. Phys., 97, 2022 (1992)
Lamb DM, Adamy ST, Woo KW, Jonas J, J. Phys. Chem., 93, 5002 (1989)
