First-principles prediction of phase equilibria using the PR + COSMOSAC equation of state

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Title:	First-principles prediction of phase equilibria using the PR + COSMOSAC equation of state
Authors:	謝介銘;Hsieh, Chieh-Ming;Lin, Shiang-Tai
Contributors:	工學院化學工程與材料工程學系
Keywords:	a priori prediction;Binary systems;COSMO-SAC;Data points;Density;Equations of state;Fluid dynamics;Fluid flow;Fluids;Mathematical analysis;Peng-Robinson equation of state;solubility;solvation free energy
Date:	2012-05-01
Issue Date:	2026-04-21 13:55:08 (UTC+8)
Publisher:	Wiley-Blackwell;Chichester, UK: John Wiley & Sons, Ltd
Abstract:	摘要： We present a novel way of obtaining the interactions parameters in the Peng–Robinson equation of state (PR EOS) such that it is applicable for all types of fluid phase equilibrium calculations without the need of input of any experimental data. This is made possible by determining the temperature and composition dependence of the energy parameter a(T, x) and volume parameter b(x) in PR EOS from first‐principles solvation calculations. This method requires only element specific parameters (three parameters for each element, including one atomic radius and two parameters for describing dispersion interactions), and 15 nonspecies dependent, universal parameters for electrostatic and hydrogen‐bonding interactions. We validate this method using (1) vapor pressure, liquid density, and critical properties of 1296 pure substances, (2) 116 binary vapor‐liquid equilibrium mixtures (including about 3000 data points with temperatures ranging from 255.37 to 623.15 K and pressures from 0.03 KPa to 18.97 MPa), (3) 68 binary and 39 ternary liquid‐liquid equilibrium systems at atmospheric pressure, and (4) the solubility of 52 pharmaceuticals in 37 different pure solvents and their mixtures at the temperatures ranged from 273.15 to 323.15 K (including about 2900 data points). All the calculations are done with the same set of 33 parameters. We believe that this approach is a useful tool for providing thermodynamic properties of fluids prior to experimental measurements. © 2011 Curtin University of Technology and John Wiley & Sons, Ltd. 其他題名： Asia-Pac. J. Chem. Eng 出版者： Chichester, UK: John Wiley & Sons, Ltd 出版日期： 2012-05 出處： Asia-Pacific journal of chemical engineering, 2012-05, Vol.7 (S1), p.S1-S10 版權： 2011 Curtin University of Technology and John Wiley & Sons, Ltd. 識別號： ISSN: 1932-2135 識別號： ISSN: 1932-2143 識別號： EISSN: 1932-2143 識別號： DOI: 10.1002/apj.608
Appears in Collections:	[Department of Chemical and Materials Engineering] journal & Dissertation

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