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

Abstract

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.

Authors:

Tanveer, Sheik ^[1];

^[1]

Department of Chemical Engineering Texas Tech University Lubbock Texas

Publication Date:: Mon Oct 28 00:00:00 EDT 2019

Sponsoring Org.:: USDOE

OSTI Identifier:: 1572116

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: AIChE Journal

Additional Journal Information:: Journal Name: AIChE Journal Journal Volume: 66 Journal Issue: 1; Journal ID: ISSN 0001-1541

Publisher:: Wiley Blackwell (John Wiley & Sons)

Country of Publication:: United States

Language:: English

Citation Formats


                    Tanveer, Sheik, and Chen, Chau‐Chyun. A comprehensive thermodynamic model for high salinity produced waters.  United States: N. p., 2019. 
Web.  doi:10.1002/aic.16818.

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                    Tanveer, Sheik, & Chen, Chau‐Chyun. A comprehensive thermodynamic model for high salinity produced waters.  United States.  https://doi.org/10.1002/aic.16818

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                    Tanveer, Sheik, and Chen, Chau‐Chyun. Mon .  
"A comprehensive thermodynamic model for high salinity produced waters".  United States.  https://doi.org/10.1002/aic.16818.

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@article{osti_1572116,

  title        = {A comprehensive thermodynamic model for high salinity produced waters},

  author       = {Tanveer, Sheik and Chen, Chau‐Chyun},

  abstractNote = {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.},

  doi          = {10.1002/aic.16818},

  journal      = {AIChE Journal},

  number       = 1,

  volume       = 66,

  place        = {United States},

  year         = {Mon Oct 28 00:00:00 EDT 2019},

  month        = {Mon Oct 28 00:00:00 EDT 2019}

}

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Title: A comprehensive thermodynamic model for high salinity produced waters

Abstract

Citation Formats

Comprehensive thermodynamic modeling of saline water with electrolyte NRTL model: A study of aqueous Sr2+-Na+-Cl−-SO42− quaternary system journal, August 2018

A new aqueous activity model for geothermal brines in the system Na-K-Ca-Mg-H-Cl-SO4-H2O from 25 to 300°C journal, August 2014

Prediction of mineral scale formation in geothermal and oilfield operations using the extended UNIQUAC model journal, February 2005

Modeling Liquid−Liquid Equilibrium of Ionic Liquid Systems with NRTL, Electrolyte-NRTL, and UNIQUAC journal, January 2008

Comprehensive thermodynamic modeling of saline water with electrolyte NRTL model: A study on aqueous Ba 2+ -Na + -Cl − -SO 4 2− quaternary system journal, September 2017

Molecular thermodynamic modeling of aqueous Na+-K+-Mg2+-Ca2+-SO42− quinary system journal, July 2019

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 journal, May 1999

Isopiestic study of (calcium chloride + water) and (calcium chloride+ magnesium chloride + water) atT= 313.15 K journal, April 2001

eCPA: An ion-specific approach to parametrization journal, August 2018

Predicting NRTL binary interaction parameters from molecular simulations journal, February 2018

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 journal, November 1968

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 journal, September 1961

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 journal, March 1990

Solubilities in the system CaSO4-NaCl-H2O at 25° and 35° journal, November 1956

Temperature dependence of interaction parameters in electrolyte NRTL model journal, November 2015

A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state journal, May 2018

Thermodynamic modeling of aqueous Na + –K + –Cl − –SO 4 2− quaternary system with electrolyte NRTL model journal, October 2015

Liquid Phase Behavior of Ionic Liquids with Water and 1-Octanol and Modeling of 1-Octanol/Water Partition Coefficients journal, November 2007

Thermodynamic modeling of aqueous Ca 2+ – Na + – K + – Cl − quaternary system journal, February 2016

An overview on exploration and environmental impact of unconventional gas sources and treatment options for produced water journal, September 2017

Symmetric Electrolyte Nonrandom Two-Liquid Activity Coefficient Model journal, August 2009

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 journal, April 1984

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. journal, April 1964

Thermodynamic model of aqueous Mg2+ – Na+ – K+ – Cl− quaternary system journal, April 2017

Thermodynamic modeling of KCl+H2O and KCl+NaCl+H2O systems using electrolyte NRTL model journal, February 2015

Thermodynamic modeling of HNO 3 -H 2 SO 4 -H 2 O ternary system with symmetric electrolyte NRTL model journal, February 2017

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Bridging two-liquid theory with molecular simulations for electrolytes: An investigation of aqueous NaCl solution journal, January 2019

What we know and still not know about oceanic salts journal, December 2015

Vapor pressures of binary (water-hydrogen chloride, -magnesium chloride, and -calcium chloride) and ternary (water-magnesium chloride-calcium chloride) aqueous solutions journal, April 1985

Apparent Molar Heat Capacities and Volumes of Mixed Electrolytes: [NaCl(aq) + CaCl2(aq)], [NaCl(aq) + MgCl2(aq)], and [CaCl2(aq) + MgCl2(aq)] journal, March 1995

The solubility of anhydrite (CaSO4) in NaCl-H2O from 100 to 450°C and 1 to 1000 bars journal, February 1969

Thermodynamic properties of the mixed electrolyte systems {yMgCl2+(1−y)NaCl}(aq) and {yMgCl2+(1−y)CaCl2}(aq) at 298.15 K journal, June 2005

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 journal, July 1980

Thermodynamic representation of the NaCl+Na2SO4+H2O system with electrolyte NRTL model journal, July 2011

Thermodynamic modeling of aqueous Na+–K+–Mg2+–SO42− quaternary system journal, October 2015

Experimental Determination of the Isotherm at 15�C of the System Mg 2+ /Cl ? , SO 4 2 -H 2 O journal, April 2003

Comprehensive thermodynamic modeling of saline water with electrolyte NRTL model: A study of aqueous Sr2+-Na+-Cl−-SO42− quaternary system
journal, August 2018

A new aqueous activity model for geothermal brines in the system Na-K-Ca-Mg-H-Cl-SO4-H2O from 25 to 300°C
journal, August 2014

Prediction of mineral scale formation in geothermal and oilfield operations using the extended UNIQUAC model
journal, February 2005

Modeling Liquid−Liquid Equilibrium of Ionic Liquid Systems with NRTL, Electrolyte-NRTL, and UNIQUAC
journal, January 2008

Comprehensive thermodynamic modeling of saline water with electrolyte NRTL model: A study on aqueous Ba 2+ -Na + -Cl − -SO 4 2− quaternary system
journal, September 2017

Molecular thermodynamic modeling of aqueous Na+-K+-Mg2+-Ca2+-SO42− quinary system
journal, July 2019

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
journal, May 1999

Isopiestic study of (calcium chloride + water) and (calcium chloride+ magnesium chloride + water) atT= 313.15 K
journal, April 2001

eCPA: An ion-specific approach to parametrization
journal, August 2018

Predicting NRTL binary interaction parameters from molecular simulations
journal, February 2018

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
journal, November 1968

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
journal, September 1961

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
journal, March 1990

Solubilities in the system CaSO4-NaCl-H2O at 25° and 35°
journal, November 1956

Temperature dependence of interaction parameters in electrolyte NRTL model
journal, November 2015

A thermodynamic model for strong aqueous electrolytes based on the eSAFT-VR Mie equation of state
journal, May 2018

Thermodynamic modeling of aqueous Na + –K + –Cl − –SO 4 2− quaternary system with electrolyte NRTL model
journal, October 2015

Liquid Phase Behavior of Ionic Liquids with Water and 1-Octanol and Modeling of 1-Octanol/Water Partition Coefficients
journal, November 2007

Thermodynamic modeling of aqueous Ca 2+ – Na + – K + – Cl − quaternary system
journal, February 2016

An overview on exploration and environmental impact of unconventional gas sources and treatment options for produced water
journal, September 2017

Symmetric Electrolyte Nonrandom Two-Liquid Activity Coefficient Model
journal, August 2009

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
journal, April 1984

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.
journal, April 1964

Thermodynamic model of aqueous Mg2+ – Na+ – K+ – Cl− quaternary system
journal, April 2017

Thermodynamic modeling of KCl+H2O and KCl+NaCl+H2O systems using electrolyte NRTL model
journal, February 2015

Thermodynamic modeling of HNO ₃ -H ₂ SO ₄ -H ₂ O ternary system with symmetric electrolyte NRTL model
journal, February 2017

Microparticle trajectories in a high-throughput channel for contact-free fractionation by dielectrophoresis
journal, October 2016

Bridging two-liquid theory with molecular simulations for electrolytes: An investigation of aqueous NaCl solution
journal, January 2019

What we know and still not know about oceanic salts
journal, December 2015

Vapor pressures of binary (water-hydrogen chloride, -magnesium chloride, and -calcium chloride) and ternary (water-magnesium chloride-calcium chloride) aqueous solutions
journal, April 1985

Apparent Molar Heat Capacities and Volumes of Mixed Electrolytes: [NaCl(aq) + CaCl2(aq)], [NaCl(aq) + MgCl2(aq)], and [CaCl2(aq) + MgCl2(aq)]
journal, March 1995

The solubility of anhydrite (CaSO4) in NaCl-H2O from 100 to 450°C and 1 to 1000 bars
journal, February 1969

Thermodynamic properties of the mixed electrolyte systems {yMgCl2+(1−y)NaCl}(aq) and {yMgCl2+(1−y)CaCl2}(aq) at 298.15 K
journal, June 2005

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
journal, July 1980

Thermodynamic representation of the NaCl+Na2SO4+H2O system with electrolyte NRTL model
journal, July 2011

Thermodynamic modeling of aqueous Na+–K+–Mg2+–SO42− quaternary system
journal, October 2015

Experimental Determination of the Isotherm at 15�C of the System Mg 2+ /Cl ? , SO 4 2 -H 2 O
journal, April 2003