A comprehensive thermodynamic model for high salinity produced waters

Tanveer, Sheik; Chen, Chau‐Chyun

doi:10.1002/aic.16818

Title: A comprehensive thermodynamic model for high salinity produced waters

Journal Article · 27 October 2019 · AIChE Journal

DOI: https://doi.org/10.1002/aic.16818 · OSTI ID:1572116

Tanveer, Sheik ^[1];

^[1]

Department of Chemical Engineering Texas Tech University Lubbock Texas

Abstract Reuse of produced waters in oil and gas production is a major concern due to high treatment cost and regulations on disposal in the environment. To support development of separation techniques and process innovations, we report a comprehensive thermodynamic model for the aqueous hexary system of Na ⁺ , K ⁺ , Mg ²⁺ , Ca ²⁺ , Cl ⁻ , and SO ₄ ²⁻ , the major ionic species present in high salinity produced waters. Based on the electrolyte NRTL theory, the model accurately calculates thermodynamic and phase equilibrium properties with two binary interaction parameters per water‐electrolyte pair and electrolyte‐electrolyte pair sharing a common ion. This article presents the methodology to identify the binary interaction parameters from literature data and the model results for wide varieties of thermodynamic and phase equilibrium properties including salt solubility for selected binary, ternary, quaternary, and quinary subsystems. The model is validated with the electrolyte concentrations up to salt saturation and temperatures from 273 to 473 K.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: EE0007888

OSTI ID:: 1572116

Journal Information:: AIChE Journal, Journal Name: AIChE Journal Journal Issue: 1 Vol. 66; ISSN 0001-1541

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

References (38)

Temperature dependence of interaction parameters in electrolyte NRTL model Hossain, Nazir; Bhattacharia, Sanjoy K.; Chen, Chau-Chyun AIChE Journal, Vol. 62, Issue 4 https://doi.org/10.1002/aic.15080	journal	November 2015
Thermodynamic modeling of HNO ₃ -H ₂ SO ₄ -H ₂ O ternary system with symmetric electrolyte NRTL model Wang, Meng; Kaur, Harnoor; Chen, Chau-Chyun AIChE Journal, Vol. 63, Issue 7 https://doi.org/10.1002/aic.15679	journal	February 2017
Predicting NRTL binary interaction parameters from molecular simulations Ravichandran, Ashwin; Khare, Rajesh; Chen, Chau-Chyun AIChE Journal, Vol. 64, Issue 7 https://doi.org/10.1002/aic.16117	journal	February 2018
Bridging two-liquid theory with molecular simulations for electrolytes: An investigation of aqueous NaCl solution Saravi, Sina H.; Ravichandran, Ashwin; Khare, Rajesh AIChE Journal, Vol. 65, Issue 4 https://doi.org/10.1002/aic.16521	journal	January 2019
Solubilities in the system CaSO4-NaCl-H2O at 25° and 35° Madgin, W. M.; Swales, D. A. Journal of Applied Chemistry, Vol. 6, Issue 11 https://doi.org/10.1002/jctb.5010061102	journal	November 1956
Isopiestic study of (calcium chloride + water) and (calcium chloride+ magnesium chloride + water) atT= 313.15 K S. ,, J. Baabor; Gilchrist,, M. A.; Delgado, E. J. The Journal of Chemical Thermodynamics, Vol. 33, Issue 4 https://doi.org/10.1006/jcht.2000.0730	journal	April 2001
Experimental Determination of the Isotherm at 15�C of the System Mg 2+ /Cl ? , SO 4 2 -H 2 O Bousmina, F.; Zayani, L.; Ben Hassen-Chehimi, D. Monatshefte f�r Chemie / Chemical Monthly, Vol. 134, Issue 5 https://doi.org/10.1007/s00706-002-0589-1	journal	April 2003
The solubility of anhydrite (CaSO4) in NaCl-H2O from 100 to 450°C and 1 to 1000 bars Blounot, C. W.; Dickson, F. W. Geochimica et Cosmochimica Acta, Vol. 33, Issue 2 https://doi.org/10.1016/0016-7037(69)90140-9	journal	February 1969
The prediction of mineral solubilities in natural waters: the NaKMgCaClSO4H2O system from zero to high concentration at 25° C Harvie, Charles E.; Weare, John H. Geochimica et Cosmochimica Acta, Vol. 44, Issue 7 https://doi.org/10.1016/0016-7037(80)90287-2	journal	July 1980
The prediction of mineral solubilities in natural waters: The Na-K-Mg-Ca-H-Cl-SO4-OH-HCO3-CO3-CO2-H2O system to high ionic strengths at 25°C Harvie, Charles E.; Møller, Nancy; Weare, John H. Geochimica et Cosmochimica Acta, Vol. 48, Issue 4 https://doi.org/10.1016/0016-7037(84)90098-X	journal	April 1984
The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the NaKCaMgClSO4H2O system at temperatures below 25°C Spencer, Ronald J.; Møller, Nancy; Weare, John H. Geochimica et Cosmochimica Acta, Vol. 54, Issue 3 https://doi.org/10.1016/0016-7037(90)90354-N	journal	March 1990
Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: a re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model Marion, Giles M.; Farren, Ronald E. Geochimica et Cosmochimica Acta, Vol. 63, Issue 9 https://doi.org/10.1016/S0016-7037(99)00102-7	journal	May 1999
Thermodynamic properties of the mixed electrolyte systems {yMgCl2+(1−y)NaCl}(aq) and {yMgCl2+(1−y)CaCl2}(aq) at 298.15 K El Guendouzi, Mohamed; Azougen, Rachid; Benbiyi, Asmaa Calphad, Vol. 29, Issue 2 https://doi.org/10.1016/j.calphad.2005.06.005	journal	June 2005
Microparticle trajectories in a high-throughput channel for contact-free fractionation by dielectrophoresis Wang, Yan; Du, Fei; Pesch, Georg R. Chemical Engineering Science, Vol. 153 https://doi.org/10.1016/j.ces.2016.07.020	journal	October 2016
A new aqueous activity model for geothermal brines in the system Na-K-Ca-Mg-H-Cl-SO4-H2O from 25 to 300°C Hingerl, Ferdinand F.; Wagner, Thomas; Kulik, Dmitrii A. Chemical Geology, Vol. 381 https://doi.org/10.1016/j.chemgeo.2014.05.007	journal	August 2014
Thermodynamic representation of the NaCl+Na2SO4+H2O system with electrolyte NRTL model Yan, Yizhuan; Chen, Chau-Chyun Fluid Phase Equilibria, Vol. 306, Issue 2 https://doi.org/10.1016/j.fluid.2011.03.023	journal	July 2011
Thermodynamic modeling of KCl+H2O and KCl+NaCl+H2O systems using electrolyte NRTL model Bhattacharia, Sanjoy K.; Chen, Chau-Chyun Fluid Phase Equilibria, Vol. 387 https://doi.org/10.1016/j.fluid.2014.12.014	journal	February 2015
Thermodynamic modeling of aqueous Na + –K + –Cl − –SO 4 2− quaternary system with electrolyte NRTL model Bhattacharia, Sanjoy K.; Hossain, Nazir; Chen, Chau-Chyun Fluid Phase Equilibria, Vol. 403 https://doi.org/10.1016/j.fluid.2015.05.045	journal	October 2015
Thermodynamic modeling of aqueous Na+–K+–Mg2+–SO42− quaternary system Bhattacharia, Sanjoy K.; Tanveer, Sheik; Hossain, Nazir Fluid Phase Equilibria, Vol. 404 https://doi.org/10.1016/j.fluid.2015.07.002	journal	October 2015
Thermodynamic modeling of aqueous Ca 2+ – Na + – K + – Cl − quaternary system Tanveer, Sheik; Chen, Chau-Chyun Fluid Phase Equilibria, Vol. 409 https://doi.org/10.1016/j.fluid.2015.09.048	journal	February 2016
Thermodynamic model of aqueous Mg2+ – Na+ – K+ – Cl− quaternary system Tanveer, Sheik; Zhou, Huan; Chen, Chau-Chyun Fluid Phase Equilibria, Vol. 437 https://doi.org/10.1016/j.fluid.2017.01.004	journal	April 2017
Comprehensive thermodynamic modeling of saline water with electrolyte NRTL model: A study on aqueous Ba 2+ -Na + -Cl − -SO 4 2− quaternary system Honarparvar, Soraya; Saravi, Sina Hassanjani; Reible, Danny Fluid Phase Equilibria, Vol. 447 https://doi.org/10.1016/j.fluid.2017.05.016	journal	September 2017
Comprehensive thermodynamic modeling of saline water with electrolyte NRTL model: A study of aqueous Sr2+-Na+-Cl−-SO42− quaternary system Honarparvar, Soraya; Saravi, Sina Hassanjani; Reible, Danny Fluid Phase Equilibria, Vol. 470 https://doi.org/10.1016/j.fluid.2017.11.025	journal	August 2018
eCPA: An ion-specific approach to parametrization Schlaikjer, Anders; Thomsen, Kaj; Kontogeorgis, Georgios M. Fluid Phase Equilibria, Vol. 470 https://doi.org/10.1016/j.fluid.2017.12.008	journal	August 2018
A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state Selam, Muaz A.; Economou, Ioannis G.; Castier, Marcelo Fluid Phase Equilibria, Vol. 464 https://doi.org/10.1016/j.fluid.2018.02.018	journal	May 2018
Molecular thermodynamic modeling of aqueous Na+-K+-Mg2+-Ca2+-SO42− quinary system Tanveer, Sheik; Chen, Chau-Chyun Fluid Phase Equilibria, Vol. 491 https://doi.org/10.1016/j.fluid.2019.03.006	journal	July 2019
Prediction of mineral scale formation in geothermal and oilfield operations using the extended UNIQUAC model García, Ada Villafáfila; Thomsen, Kaj; Stenby, Erling H. Geothermics, Vol. 34, Issue 1 https://doi.org/10.1016/j.geothermics.2004.11.002	journal	February 2005
An overview on exploration and environmental impact of unconventional gas sources and treatment options for produced water Silva, Tânia L. S.; Morales-Torres, Sergio; Castro-Silva, Sérgio Journal of Environmental Management, Vol. 200 https://doi.org/10.1016/j.jenvman.2017.06.002	journal	September 2017
Modeling Liquid−Liquid Equilibrium of Ionic Liquid Systems with NRTL, Electrolyte-NRTL, and UNIQUAC Simoni, Luke D.; Lin, Youdong; Brennecke, Joan F. Industrial & Engineering Chemistry Research, Vol. 47, Issue 1 https://doi.org/10.1021/ie070956j	journal	January 2008
Symmetric Electrolyte Nonrandom Two-Liquid Activity Coefficient Model Song, Yuhua; Chen, Chau-Chyun Industrial & Engineering Chemistry Research, Vol. 48, Issue 16 https://doi.org/10.1021/ie9004578	journal	August 2009
Osmotic and activity coefficients for binary mixtures of sodium chloride, sodium sulfate, magnesium sulfate, and magnesium chloride in water at 25.deg.. I. Isopiestic measurements on the four systems with common ions Wu, Yung-Chi; Rush, Richard M.; Scatchard, G. The Journal of Physical Chemistry, Vol. 72, Issue 12 https://doi.org/10.1021/j100858a018	journal	November 1968
Apparent Molar Heat Capacities and Volumes of Mixed Electrolytes: [NaCl(aq) + CaCl2(aq)], [NaCl(aq) + MgCl2(aq)], and [CaCl2(aq) + MgCl2(aq)] Saluja, Preet P. S.; Jobe, David J.; LeBlanc, Jacques C. Journal of Chemical & Engineering Data, Vol. 40, Issue 2 https://doi.org/10.1021/je00018a007	journal	March 1995
Vapor pressures of binary (water-hydrogen chloride, -magnesium chloride, and -calcium chloride) and ternary (water-magnesium chloride-calcium chloride) aqueous solutions Sako, Takeshi; Hakuta, Toshikatsu; Yoshitome, Hiroshi Journal of Chemical & Engineering Data, Vol. 30, Issue 2 https://doi.org/10.1021/je00040a030	journal	April 1985
Aqueous Systems at High Temperatures XIV. Solubility and Thermodynamic Relationships for CaSO ₄ in NaCl-H ₂ O Solutions from 40o to 200o C., 0 to 4 Molal NaCl. Marshall, William L.; Slusher, Ruth.; Jones, Ernest V. Journal of Chemical & Engineering Data, Vol. 9, Issue 2 https://doi.org/10.1021/je60021a011	journal	April 1964
Liquid Phase Behavior of Ionic Liquids with Water and 1-Octanol and Modeling of 1-Octanol/Water Partition Coefficients Chapeaux, Alexandre; Simoni, Luke D.; Stadtherr, Mark A. Journal of Chemical & Engineering Data, Vol. 52, Issue 6 https://doi.org/10.1021/je7003935	journal	November 2007
Isopiestic Determination of the Osmotic Coefficients of an Aqueous MgCl ₂ + CaCl ₂ Mixed Solution at (25 and 50) °C. Chemical Equilibrium Model of Solution Behavior and Solubility in the MgCl ₂ + H ₂ O and MgCl ₂ + CaCl ₂ + H ₂ O Systems to High Concentration at (25 and 50) °C ^† Christov, Christomir Journal of Chemical & Engineering Data, Vol. 54, Issue 2 https://doi.org/10.1021/je8005634	journal	February 2009
On the Solubility of Anhydrous Calcium Sulphate and of Gypsum in Concentrated Solutions of Sodium Chloride at 25 °c, 30 °c, 40 °c, and 50 °c Bock, E. Canadian Journal of Chemistry, Vol. 39, Issue 9 https://doi.org/10.1139/v61-228	journal	September 1961
What we know and still not know about oceanic salts Voigt, Wolfgang Pure and Applied Chemistry, Vol. 87, Issue 11-12 https://doi.org/10.1515/pac-2015-0606	journal	December 2015

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