Modeling Studies on the Transport of Benzene and H2S in CO2-Water Systems

LBNL-4339E Ernest Orlando Lawrence Berkeley National Laboratory Technical Report November 2010 Modeling Studies on the Transport of Benzene and H 2 S in CO 2 -Water Systems Lawrence Berkeley National Laboratory (LBNL) Contact: Jens T. Birkholzer Ph: (510) 486-7134 Email: jtbirkholzer@lbl.gov Authors: Liange Zheng, Nicolas Spycher, Jens Birkholzer, Tianfu Xu, John Apps (LBNL) Yousif Kharaka (USGS) Submitted to: U.S. Environmental Protection Agency EPA Project Manager: Sean Porse

[1]  Oliver Pfohl,et al.  Two- and three-phase equilibria in systems containing benzene derivatives, carbon dioxide, and water at 373.15 K and 10-30 MPa , 1997 .

[2]  Karsten Pruess,et al.  TOURGHREACT: A Simulation Program for Non-isothermal MultiphaseReactive Geochemical Transport in Variably Saturated GeologicMedia , 2004 .

[3]  Werner Stumm,et al.  On the influence of carbonate in mineral dissolution: I. The thermodynamics and kinetics of hematite dissolution in bicarbonate solutions at , 1992 .

[4]  Karsten Pruess,et al.  CO2-H2O mixtures in the geological sequestration of CO2. I. Assessment and calculation of mutual solubilities from 12 to 100°C and up to 600 bar , 2003 .

[5]  Franco D'Amore,et al.  A review of solubilities and equilibrium constants for gaseous species of geothermal interest. Inventaire des solubilités et constantes d'équilibre des espèces aqueuses intéressantes en géochimie , 1988 .

[6]  Janet G Hering,et al.  Comparison of arsenic(V) and arsenic(III) sorption onto iron oxide minerals: implications for arsenic mobility. , 2003, Environmental science & technology.

[7]  J. Kulp,et al.  Surface Area of Deep-Sea Sediments , 1952, The Journal of Geology.

[8]  Martin A. A. Schoonen,et al.  Ferrihydrite phase transformation in the presence of aqueous sulfide and supercritical CO2 , 2010 .

[9]  Toshio Deguchi,et al.  The Solubility of Benzene–Hydrocarbon Binary Mixtures in Water , 1987 .

[10]  K. Kobe.  The properties of gases and liquids , 1959 .

[11]  A. T. Miesch,et al.  Background geochemistry of some rocks, soils, plants, and vegetables in the conterminous United States , 1975 .

[12]  M. Kowalsky,et al.  TOUGH+Hydrate v1.0 User's Manual: A Code for the Simulation of System Behavior in Hydrate-Bearing Geologic Media , 2008 .

[13]  Beat Müller,et al.  Adsorption of lead(II) on the goethite surface : voltammetric evaluation of surface complexation parameters , 1992 .

[14]  J. Palandri,et al.  Reconstruction of in situ composition of sedimentary formation waters , 2001 .

[15]  M. P. Burgess,et al.  Physical properties of hydrogen sulfide‐water mixtures , 1969 .

[16]  Shen-Haw Ju,et al.  Biodegradation and transport of benzene, toluene, and xylenes in a simulated aquifer: comparison of modelled and experimental results , 2002 .

[17]  S. Hawthorne,et al.  Evidence for very tight sequestration of BTEX compounds in manufactured gas plant soils based on selective supercritical fluid extraction and soil/water partitioning. , 2003, Environmental science & technology.

[18]  Carl I. Steefel,et al.  Evaluation of the impact of CO2, co-contaminant gas, aqueous fluid and reservoir rock interactions on the geologic sequestration of CO2 , 2005 .

[19]  John J. Carroll,et al.  The solubility of hydrogen sulphide in water from 0 to 90°C and pressures to 1 MPa , 1989 .

[20]  Roberto Bargagli,et al.  Chemical leaching and specific surface area measurements of marine sediments in the evaluation of mercury contamination near cinnabar deposits , 1982 .

[21]  Michael E. Paulaitis,et al.  Solubilities of phenol and chlorinated phenols in supercritical carbon dioxide , 1980 .

[22]  Cyrus Ghotbi,et al.  Measurement and Correlation of CO2 Solubility in the Systems of CO2 + Toluene, CO2 + Benzene, and CO2 + n-Hexane at Near-Critical and Supercritical Conditions , 2006 .

[23]  Alan E. Mather,et al.  SOLUBILITY OF HYDROGEN SULFIDE IN WATER , 1978 .

[24]  K. Denbigh,et al.  The Principles of Chemical Equilibrium , 1956 .

[25]  Khaled A. M. Gasem,et al.  Mutual Solubility Measurements of Hydrocarbon–Water Systems Containing Benzene, Toluene, and 3-Methylpentane , 2008 .

[26]  Joseph S. Tang.  Extended Brigham Model for Residual oil Saturation Measurement by Partitioning Tracer Tests , 2003 .

[27]  K. Pruess.  ECO2N: A TOUGH2 Fluid Property Module for Mixtures of Water, NaCl, and CO2 , 2005 .

[28]  Steven B. Hawthorne,et al.  Solubility of Polycyclic Aromatic Hydrocarbons in Supercritical Carbon Dioxide from 313 K to 523 K and Pressures from 100 bar to 450 bar , 1996 .

[29]  Bruce B. Benson,et al.  Empirical laws for dilute aqueous solutions of nonpolar gases , 1976 .

[30]  Toril I. Røe Utvik,et al.  Chemical characterisation of produced water from four offshore oil production platforms in the North Sea , 1999 .

[31]  Alfred W. Francis,et al.  Ternary Systems of Liquid Carbon Dioxide , 1954 .

[32]  Samuel H. Yalkowsky,et al.  Relationships between aqueous solubility and octanol-water partition coefficients , 1980 .

[33]  James F. Barker,et al.  The Detection of Naturally Occurring BTX During a Hydrogeologic Investigation , 1990 .

[34]  Akhil Datta-Gupta,et al.  Field-Scale Characterization of Permeability and Saturation Distribution Using Partitioning Tracer Tests: The Ranger Field, Texas , 2002 .

[35]  H. A. Pohl.  Thermodynamics of the Hydrogen Sulfide-Water-System Relevant to the Dual Temperature Process for the Production of Heavy Water. , 1961 .

[36]  Y. Inel,et al.  The octanol-water partition coefficient of benzene derivatives based on three dimensional structure directed molecular properties , 1997 .

[37]  Gary A. Pope,et al.  Laboratory characterization of non-aqueous phase liquid/tracer interaction in support of a vadose zone partitioning interwell tracer test , 2000 .

[38]  Karsten Pruess,et al.  CO2-H2O Mixtures in the Geological Sequestration of CO2. II. Partitioning in Chloride Brines at 12-100oC and up to 600 bar , 2004 .

[39]  K. Pruess,et al.  TMVOC, a numerical simulator for three-phase non-isothermal flows of multicomponent hydrocarbon mixtures in saturated-unsaturated heterogeneous media , 2005 .

[40]  P. L. Bondor.  Applications of carbon dioxide in enhanced oil recovery , 1992 .

[41]  N. Coggeshall,et al.  Analysis and significance of hydrocarbons in subsurface brines , 1967 .

[42]  David F. Reid,et al.  The occurrence and behavior of radium in saline formation water of the U.S. Gulf Coast region , 1984 .

[43]  Jens Birkholzer,et al.  On mobilization of lead and arsenic in groundwater in response to CO2 leakage from deep geological storage , 2009 .

[44]  Robert J. Rosenbauer,et al.  Ferric iron in sediments as a novel CO2 mineral trap: CO2-SO2 reaction with hematite , 2005 .

[45]  Sally M. Benson,et al.  A Model of Buoyancy-Driven Two-Phase Countercurrent Fluid Flow , 2008 .

[46]  K. Pruess,et al.  TOUGH2 User's Guide Version 2 , 1999 .

[47]  Jianzhong Xia,et al.  Solubility of Hydrogen Sulfide in Aqueous Solutions of the Single Salts Sodium Sulfate, Ammonium Sulfate, Sodium Chloride, and Ammonium Chloride at Temperatures from 313 to 393 K and Total Pressures up to 10 MPa , 2000 .

[48]  Y. Kharaka,et al.  Deep Fluids in the Continents: I. Sedimentary Basins , 2003 .

[49]  John V. Headley,et al.  Diffusion and adsorption of benzene in Regina clay , 1999 .

[50]  Karsten Pruess,et al.  TOUGHREACT - A simulation program for non-isothermal multiphase reactive geochemical transport in variably saturated geologic media: Applications to geothermal injectivity and CO2 geological sequestration , 2006, Comput. Geosci..

[51]  S. Karickhoff,et al.  SORPTION OF HYDROPHOBIC POLLUTANTS ON NATURAL SEDIMENTS , 1979 .

[52]  L. Evans,et al.  Modelling the adsorption of Cd(II), Cu(II), Ni(II), Pb(II), and Zn(II) onto Fithian illite. , 2007, Journal of colloid and interface science.

[53]  Kerry M. Dooley,et al.  Supercritical CO2 extraction of organic contaminants from aqueous streams , 1991 .

[54]  Amir H. Mohammadi,et al.  Experimental measurement and phase behavior modeling of hydrogen sulfide-water binary system , 2005 .

[55]  Jacques Pironon,et al.  Mineralogical changes of a well cement in various H2S-CO2(-brine) fluids at high pressure and temperature. , 2008, Environmental science & technology.

[56]  Toshio Deguchi,et al.  Solubility Measurements of Benzene and the Alkylbenzenes in Water by Making Use of Solute Vapor , 1982 .

[57]  Lawrence L. Tavlarides,et al.  Supercritical extraction of contaminants from soils and sediments , 2006 .

[58]  C. H. Byers,et al.  Near-critical-region equilibria of the CH4-CO2-H2S system , 1991 .

[59]  W. Gunter,et al.  Aquifer disposal of acid gases: modelling of water–rock reactions for trapping of acid wastes , 2000 .

[60]  J. Coxam,et al.  Enthalpy and solubility data of CO2 in water and NaCl(aq) at conditions of interest for geological sequestration , 2006 .

[61]  Karsten Pruess,et al.  Numerical modeling of injection and mineral trapping of CO2 with H2S and SO2 in a Sandstone Formation , 2007 .

[62]  Naoya Sakoda,et al.  A Thermodynamic Property Model for Fluid Phase Hydrogen Sulfide , 2004 .

[63]  S. Ikawa,et al.  Effect of temperature and pressure on a water–benzene mixture as studied by infrared spectroscopy , 2001 .

[64]  C. R. Hocott,et al.  Distribution of Dissolved Hydrocarbons in Subsurface Waters: Topical Papers , 1958 .

[65]  R G Zytner,et al.  Influence of water on the supercritical fluid extraction of naphthalene from soil. , 1999, Journal of hazardous materials.

[66]  Takashi Katayama,et al.  Isothermal Vapor-Liquid Equilibrium Data for Binary Systems Containing Carbon Dioxide at High Pressures: Methanol-Carbon Dioxide, n-Hexane-Carbon Dioxide, and Benzene-Carbon Dioxide Systems , 1976 .

[67]  B. Whitehouse,et al.  Estimating the aqueous solubility of aromatic hydrocarbons by high performance liquid chromatography , 1982 .

[68]  W. Kay,et al.  Phase-Equilibrium Properties of System Carbon Dioxide-Hydrogen Sulfide , 1953 .

[69]  R. Gilkes,et al.  Acid Dissolution of Synthetic Aluminous Goethite before and after Transformation to Hematite by Heating , 1995, Clay Minerals.

[70]  W H Hauthal.  Advances with supercritical fluids. , 2001, Chemosphere.

[71]  Thomas Højlund Christensen,et al.  Correlation of benzene, 1,1,1-trichloroethane, and naphthalene distribution coefficients to the characteristics of aquifer materials with low organic carbon content , 1992 .

[72]  Aydin Akgerman,et al.  Supercritical CO2 extraction of soil-water slurries , 1996 .

[73]  Yousif K. Kharaka,et al.  Ferric iron-bearing sediments as a mineral trap for CO2 sequestration: Iron reduction using sulfur-bearing waste gas , 2005 .

[74]  J. F. Connolly,et al.  Solubility of Hydrocarbons in Water Near the Critical Solution Temperatures. , 1966 .

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

[76]  R. Battino,et al.  Low-pressure solubility of gases in liquid water , 1977 .

[77]  Stanley I. Sandler,et al.  Modeling Vapor-Liquid Equilibria: Cubic Equations of State and their Mixing Rules , 1998 .

[78]  Nicolaus Dahmen,et al.  Partition coefficients of organic substances in two-phase mixtures of water and carbon dioxide at pressures of 8 to 30 MPa and temperatures of 313 to 333 K , 1996 .

[79]  Clayton D. McAuliffe,et al.  Determination of dissolved hydrocarbons in subsurface brines , 1969 .

[80]  W. H. Hauthal,et al.  Advances with supercritical fluids [review] , 2001 .

[81]  A. E. McGrath,et al.  Evaluation and Mitigation of Landfill Gas Impacts on Cadmium Leaching from Native Soils , 2007 .

[82]  Mukesh K. Gupta,et al.  Phase equilibrium for carbon dioxide-benzene at 313.2, 353.2, and 393.2 K , 1982 .

[83]  Huaping Chen,et al.  An Apparatus and Procedure for Measuring Mutual Solubilities of Hydrocarbons + Water: Benzene + Water from 303 to 373 K , 1994 .

[84]  Karsten Pruess,et al.  TOUGHREACT Version 2.0: A simulator for subsurface reactive transport under non-isothermal multiphase flow conditions , 2011, Comput. Geosci..

[85]  S. Kelemen,et al.  Low-Temperature Pyrolysis of Green River Kerogen: GEOLOGIC NOTE , 1989 .

[86]  C. Doughty,et al.  Modeling Supercritical Carbon Dioxide Injection in Heterogeneous Porous Media , 2004, Vadose Zone Journal.

[87]  B. H. Sage,et al.  Phase Behavior in the Hydrogen Sulfide-Water System , 1952 .

[88]  Chin-Fu Tsang,et al.  Research Project on CO2 Geological Storage and Groundwater Resources: Water Quality Effects Caused by CO2 Intrusion into Shallow Groundwater , 2008 .

[89]  Jacques Jose,et al.  Apparatus for the on-line GC determination of hydrocarbon solubility in water: Benzene and cyclohexane from 70 °C to 150 °C , 2003 .

[90]  Nicolas Spycher,et al.  Evolution of a broadlands-type epithermal ore fluid along alternative P-T paths; implications for the transport and deposition of base, precious, and volatile metals , 1989 .

[91]  W. Shiu,et al.  Aqueous solubility of polynuclear aromatic hydrocarbons , 1977 .

[92]  Karsten Pruess,et al.  Mineral Sequestration of Carbon Dixoide in a Sandstone-Shale System , 2004 .

[93]  Yousif K. Kharaka,et al.  A Compilation of Rate Parameters of Water-Mineral Interaction Kinetics for Application to Geochemical Modeling , 2004 .

[94]  Jeffrey J. Potoff,et al.  Monte Carlo predictions for the phase behavior of H2 S+n-alkane, H2 S+CO2, CO2+CH4 and H2 S+CO2+CH4 mixtures , 2006 .

[95]  D. Mackay,et al.  Partition coefficient and bioaccumulation of selected organic chemicals , 1977 .

[96]  Zhenhao Duan,et al.  Accurate Thermodynamic Model for the Calculation of H2S Solubility in Pure Water and Brines , 2007 .

[97]  Everett L. Shock,et al.  Calculation of the thermodynamic and transport properties of aqueous species at high pressures and temperatures : Standard partial molal properties of organic species , 2002 .

[98]  S. Goldberg,et al.  Adsorption and stability of arsenic(III) at the clay mineral-water interface , 1997 .

[99]  Alan E. Mather,et al.  Liquid−Liquid Equilibria for Binary Mixtures of Water + Benzene, Water + Toluene, and Water + p-Xylene from 273 K to 458 K , 2003 .

[100]  Bart Baeyens,et al.  Modelling the sorption of Mn(II), Co(II), Ni(II), Zn(II), Cd(II), Eu(III), Am(III), Sn(IV), Th(IV), Np(V) and U(VI) on montmorillonite: Linear free energy relationships and estimates of surface binding constants for some selected heavy metals and actinides , 2005 .

[101]  Resat Apak,et al.  Modeling of copper(II) and lead(II) adsorption on kaolinite-based clay minerals individually and in the presence of humic acid. , 2006, Journal of colloid and interface science.

[102]  J. Coxam,et al.  Enthalpy and Solubility Data of H2S in Water at Conditions of Interest for Geological Sequestration , 2007 .

[103]  Charles A. Eckert,et al.  Phase Equilibria for Binary Aqueous Systems from a Near-Critical Water Reaction Apparatus , 1998 .

[104]  W. D. Gunter,et al.  Acid gas injection in the Brazeau Nisku Q carbonate reservoir: Geochemical reactions as a result of the injection of an H2S-CO2 waste stream , 2005 .

[105]  Clare McCabe,et al.  Modeling the phase behavior, excess enthalpies and Henry's constants of the H2O + H2S binary mixture using the SAFT-VR+D approach , 2010 .

[106]  Steven B. Hawthorne,et al.  Solubility of Liquid Organics of Environmental Interest in Subcritical (Hot/Liquid) Water from 298 K to 473 K , 2000 .

[107]  Amy E. Witter,et al.  Chemical characterization of organic constituents from sulfide‐rich produced water using gas chromatography/mass spectrometry , 1999 .