Mutual solubilities of hydrocarbons and water with the CPA EoS

Abstract The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment. In spite of its huge interest there was no model able for a qualitative description of the mutual solubility of water and hydrocarbons for a broad range of systems in a wide range of thermodynamic conditions. In this work it is shown that an equation of state incorporating association known as the CPA EoS is able to produce an excellent description of the mutual solubilities of water and several aliphatic and aromatic hydrocarbons in a broad range of pressures and temperatures.

[1]  Kazutoshi Gohara,et al.  Two-Step Formation of Methane-Propane Mixed Gas Hydrates in A Batch-Type Reactor , 2004 .

[2]  H. Carrère,et al.  Parameters explaining removal of PAHs from sewage sludge by ozonation , 2006 .

[3]  Andreas Klamt,et al.  Prediction of the mutual solubilities of hydrocarbons and water with COSMO-RS , 2003 .

[4]  Ioannis G. Economou,et al.  Associating models and mixing rules in equations of state for water/hydrocarbon mixtures , 1997 .

[5]  E. Voutsas,et al.  Prediction of Phase Equilibria in Binary Aqueous Systems Containing Alkanes, Cycloalkanes, and Alkenes with the Cubic-plus-Association Equation of State , 1998 .

[6]  D. Katz,et al.  Vapor-Liquid Equilibria For Binary Hydrocarbon-Water Systems Correlation of Data , 1953 .

[7]  A. Mohammadi,et al.  Measurements and thermodynamic modeling of vapor-liquid equilibria in ethane-water systems from 274.26 to 343.08 K , 2004 .

[8]  E. Voutsas,et al.  An Analysis of the UNIFAC-Type Group-Contribution Models at the Highly Dilute Region. 2. Empirical Improvements with Application to Water/Hydrocarbon Mixtures , 1997 .

[9]  C. Tsonopoulos,et al.  Thermodynamic analysis of the mutual solubilities of normal alkanes and water , 1999 .

[10]  S. Suresh,et al.  Multiphase equilibrium analysis via a generalized equation of state for associating mixtures , 1992 .

[11]  V. Majer,et al.  Group contribution method for Henry's Law constant of aqueous hydrocarbons , 2002 .

[12]  Debra L. Peterson,et al.  Comparison of Two Methods for Predicting Aqueous Solubility , 2001, J. Chem. Inf. Comput. Sci..

[13]  M. Michelsen,et al.  Application of the Cubic-Plus-Association (CPA) Equation of State to Cross-Associating Systems , 2005 .

[14]  M. Góral,et al.  IUPAC-NIST solubility data series. 81. Hydrocarbons with water and seawater - Revised and updated. Part 6. C8H8-C8H 10 hydrocarbons with water , 2005 .

[15]  Samuel H. Yalkowsky,et al.  Solubilities and partitioning. 2. Relationships between aqueous solubilities, partition coefficients, and molecular surface areas of rigid aromatic hydrocarbons , 1979 .

[16]  Amir H. Mohammadi,et al.  Solubility measurement and modeling for the system propane–water from 277.62 to 368.16 K , 2004 .

[17]  G. M. Wilson,et al.  Mutual solubilities of hydrocarbons and water: III. 1-hexene; 1-octene; C10C12 hydrocarbons , 1997 .

[18]  E. Voutsas,et al.  Water/Hydrocarbon Phase Equilibria Using the Thermodynamic Perturbation Theory , 2000 .

[19]  J. Prausnitz,et al.  Phase Equilibria for Systems Containing Hydrocarbons, Water, and Salt: An Extended Peng−Robinson Equation of State , 1998 .

[20]  C. Tsonopoulos,et al.  Thermodynamic analysis of the mutual solubilities of hydrocarbons and water , 2001 .

[21]  B. Sage,et al.  Phase Equilibria in Hydrocarbon Systems. n-Butane-Water System in the Two-Phase Region. , 1944 .

[22]  M. Góral,et al.  IUPAC-NIST Solubility Data Series. 81. Hydrocarbons with Water and Seawater-Revised and Updated. Part 5. C7 Hydrocarbons with Water and Heavy Water , 2005 .

[23]  Dominique Richon,et al.  Experimental Measurement and Thermodynamic Modeling of Water Content in Methane and Ethane Systems , 2004 .

[24]  M. Góral,et al.  IUPAC-NIST Solubility Data Series. 81. Hydrocarbons with Water and Seawater—Revised and Updated. Part 8. C9 Hydrocarbons with Water , 2005 .

[25]  D. Wong,et al.  Calculation of critical lines of hydrocarbon/water systems by extrapolating mixing rules fitted to subcritical equilibrium data , 2005 .

[26]  Joseph W. Wilder,et al.  Interpretation of ethane hydrate equilibrium data for porous media involving hydrate‐ice equilibria , 2002 .

[27]  Kwang S. Kim,et al.  A theoretical investigation of the nature of the π-H interaction in ethene–H2O, benzene–H2O, and benzene–(H2O)2 , 1999 .

[28]  Ram B. Gupta,et al.  Hydrogen bonding with aromatic rings , 2001 .

[29]  G. M. Wilson,et al.  High‐temperature mutual solubilities of hydrocarbons and water. Part II: Ethylbenzene, ethylcyclohexane, and n‐octane , 1985 .

[30]  J. Prausnitz,et al.  Correlation of liquid-liquid equilibria for some water-organic liquid systems in the region 20-250.degree.C , 1988 .

[31]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[32]  Dominique Richon,et al.  Solubility measurement and modeling of water in the gas phase of the methane/water binary system at temperatures from 283.08 to 318.12 K and pressures up to 34.5 MPa , 2003 .

[33]  A. Michelsen,et al.  Extension of the Cubic-Plus-Association Equation of State to Glycol−Water Cross-Associating Systems , 2003 .

[34]  M. Góral,et al.  Recommended Liquid–Liquid Equilibrium Data. Part 3. Alkylbenzene–Water Systems , 2004 .

[35]  Andrew J. Dallas,et al.  Compilation and Correlation of Limiting Activity Coefficients of Nonelectrolytes in Water , 1996 .

[36]  G. Kontogeorgis,et al.  Multicomponent phase equilibrium calculations for water–methanol–alkane mixtures , 1999 .

[37]  M. Michelsen,et al.  Application of the Cubic-Plus-Association (CPA) Equation of State to Complex Mixtures with Aromatic Hydrocarbons , 2006 .

[38]  P. Cummings,et al.  Fluid phase equilibria , 2005 .

[39]  M. McHugh,et al.  (Methanol + ethene): phase behavior and modeling with the SAFT equation of state , 1994 .

[40]  A. E. Mather,et al.  Fluid phase equilibria in the system n-butane + water , 1997 .

[41]  K. Gubbins,et al.  Phase equilibria calculations with a modified SAFT equation of state. 2. Binary mixtures of n-alkanes, 1-alkanols, and water , 1996 .

[42]  E. Karakatsani,et al.  Evaluation of the Truncated Perturbed Chain-Polar Statistical Associating Fluid Theory for Complex Mixture Fluid Phase Equilibria , 2006 .

[43]  G. Kontogeorgis,et al.  Comparison of Two Association Models (Elliott-Suresh-Donohue and Simplified PC-SAFT) for Complex Phase Equilibria of Hydrocarbon-Water and Amine-Containing Mixtures , 2006 .

[44]  Dominique Richon,et al.  Gas Solubility: A Key to Estimating the Water Content of Natural Gases , 2006 .

[45]  E. Voutsas,et al.  Prediction of phase equilibria in water/alcohol/alkane systems , 1999 .

[46]  Michael L. Michelsen,et al.  Physical properties from association models , 2001 .

[47]  A. H. Wehe,et al.  Method for Determining Total Hydrocarbons Dissolved in Water , 1961 .

[48]  Knut Lekvam,et al.  Dissolution of methane in water at low temperatures and intermediate pressures , 1997 .

[49]  E. Voutsas,et al.  Analysis of the UNIFAC-Type Group-Contribution Models at the Highly Dilute Region. 1. Limitations of the Combinatorial and Residual Expressions , 1997 .

[50]  †. Yi-ling Tian,et al.  High pressure phase equilibria and critical phenomena of water + iso-butane and water + n-butane systems to 695 K and 306 MPa , 2004 .

[51]  G. M. Wilson,et al.  High‐temperature mutual solubilities of hydrocarbons and water. Part I: Benzene, cyclohexane and n‐hexane , 1983 .

[52]  Peter Englezos,et al.  Prediction of Gas Hydrate Formation Conditions in the Presence of Methanol, Glycerol, Ethylene Glycol, and Triethylene Glycol with the Statistical Associating Fluid Theory Equation of State , 2006 .

[53]  R. Carbó-Dorca,et al.  Estimation of infinite dilution activity coefficients of organic compounds in water with neural classifiers , 2004 .

[54]  Stephen A. Newman,et al.  A review of AIChE's Design Institute for Physical Property Data (DIPPR) and worldwide affiliated activities , 1981 .

[55]  N. O. Smith,et al.  Solubility and partial molar volume of nitrogen and methane in water and in aqueous sodium chloride from 50 to 125.deg. and 100 to 600 atm , 1970 .

[56]  M. Michelsen,et al.  Ten Years with the CPA (Cubic-Plus-Association) Equation of State. Part 1. Pure Compounds and Self-Associating Systems , 2006 .

[57]  I. Marrucho,et al.  Modeling the Liquid−Liquid Equilibria of Water + Fluorocarbons with the Cubic-Plus-Association Equation of State , 2007 .

[58]  Jean-Charles de Hemptinne,et al.  Solubility of light hydrocarbons and their mixtures in pure water under high pressure , 1998 .

[59]  F. Feyzi,et al.  Thermodynamic modeling of hydrotrope solutions , 2006 .

[60]  M. Michelsen,et al.  Ten Years with the CPA (Cubic-Plus-Association) Equation of State. Part 2. Cross-Associating and Multicomponent Systems , 2006 .