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Molecular Simulation Volume 2, 1989 - Issue 1-2
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Original Articles

Grand Canonical Monte Carlo Simulation for Solubility Calculation in Supercritical Extraction

M. Nouacer Department of Chemical Engineering, University of Southern California, Los Angeles, California, 90089-1211, USA
&
K. S. Shing Department of Chemical Engineering, University of Southern California, Los Angeles, California, 90089-1211, USA
Pages 55-68 | Received 01 Jan 1988, Accepted 01 Apr 1988, Published online: 23 Sep 2006

Citations (19)

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C. G. JOSLIN, C. G. GRAY, S. GOLDMAN, B. TOMBERLI & W. LI. (1996) Solubilities in supercritical fluids from the virial equation of state. Molecular Physics 89:2, pages 489-503.
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Fokion Karavias & AlanL. Myers. (1991) Monte Carlo Simulation of Binary Gas Adsorption in Zeolite Cavities. Molecular Simulation 8:1-2, pages 51-72.
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Articles from other publishers (17)

Javad Noroozi, Cyrus Ghotbi, Jaber Jahanbin Sardroodi, Javad Karimi-Sabet & Marc A. Robert. (2016) Solvation free energy and solubility of acetaminophen and ibuprofen in supercritical carbon dioxide: Impact of the solvent model. The Journal of Supercritical Fluids 109, pages 166-176.
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Yueqiang Zhao, Zhengming Wu & Weiwei Liu. (2014) Statistical mechanical theory of fluid mixtures. Physica A: Statistical Mechanics and its Applications 393, pages 62-75.
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Carlos AvendañoThomas LafitteAmparo GalindoClaire S. AdjimanGeorge JacksonErich A. Müller. (2011) SAFT-γ Force Field for the Simulation of Molecular Fluids. 1. A Single-Site Coarse Grained Model of Carbon Dioxide. The Journal of Physical Chemistry B 115:38, pages 11154-11169.
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Tapas R. Kunor & Srabani Taraphder. (2009) Free energies of supercritical solvation from molecular dynamics simulation and integral equation studies. Physica A: Statistical Mechanics and its Applications 388:8, pages 1491-1499.
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Kelly E. Anderson & J. Ilja Siepmann. (2008) Solubility in Supercritical Carbon Dioxide: Importance of the Poynting Correction and Entrainer Effects. The Journal of Physical Chemistry B 112:36, pages 11374-11380.
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Mahnaz Firouzi, Theodore T. Tsotsis & Muhammad Sahimi. (2007) Molecular dynamics simulations of transport and separation of supercritical carbon dioxide-alkane mixtures in supported membranes. Chemical Engineering Science 62:10, pages 2777-2789.
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Zemin Su & Mark Maroncelli. (2006) Simulations of solvation free energies and solubilities in supercritical solvents. The Journal of Chemical Physics 124:16, pages 164506.
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Mahnaz Firouzi, Theodore T. Tsotsis & Muhammad Sahimi. (2003) Nonequilibrium molecular dynamics simulations of transport and separation of supercritical fluid mixtures in nanoporous membranes. I. Results for a single carbon nanopore. The Journal of Chemical Physics 119:13, pages 6810-6822.
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Simón Albo & Erich A. Müller. (2003) On the Calculation of Supercritical Fluid−Solid Equilibria by Molecular Simulation. The Journal of Physical Chemistry B 107:7, pages 1672-1678.
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Xiaogang Zhang, Buxing Han, Jianling Zhang, Hongping Li, Jun He & Haike Yan. (2001) Direct Measurements of the Enthalpy of Solution of Solid Solute in Supercritical Fluids: Study on the CO2-Naphthalene System. Chemistry - A European Journal 7:19, pages 4237-4242.
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B Tomberli, S Goldman & C.G Gray. (2001) Predicting solubility in supercritical solvents using estimated virial coefficients and fluctuation theory. Fluid Phase Equilibria 187-188, pages 111-130.
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Charles Edwin Webster & Russell S. Drago. (1999) The multiple equilibrium analysis quantitative prediction of single and multi-component adsorption isotherms on carbonaceous and zeolitic solids. Microporous and Mesoporous Materials 33:1-3, pages 291-306.
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Richard J. Sadus. (1997) Molecular Simulation of Henry's Constant at Vapor−Liquid and Liquid−Liquid Phase Boundaries. The Journal of Physical Chemistry B 101:19, pages 3834-3838.
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Yoshio Iwai, Yoshio Koga, Yoshiaki Hata, Hirohisa Uchida & Yasuhiko Arai. (1995) Monte carlo simulation of solubilities of naphthalene in supercritical carbon dioxide. Fluid Phase Equilibria 104, pages 403-412.
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T. W. Li, F. Munoz & E. H. Chimowitz. (2004) Computer simulation and theory for free energies in dilute near‐critical solutions. AIChE Journal 39:12, pages 1985-1994.
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V.M. Shah, H.D. Cochran & P.R. Bienkowski. (1991) Monte Carlo simulation of supercritical solutions in the grand canonical ensemble. The Journal of Supercritical Fluids 4:4, pages 223-226.
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P. T. Cummings, H. D. Cochran, J. M. Simonson, R. E. Mesmer & S. Karaborni. (1991) Simulation of supercritical water and of supercritical aqueous solutions. The Journal of Chemical Physics 94:8, pages 5606-5621.
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