CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl-, SO42- and HCO3-: The effects of electrostricted water and ion hydration thermodynamics

Gilbert, Kimberly; Bennett, Philip C.; Wolfe, Will; Zhang, Tongwei; Romanak, Katherine D.

doi:10.1016/j.apgeochem.2016.02.002

Title: CO₂ solubility in aqueous solutions containing Na⁺, Ca²⁺, Cl^-, SO₄^2- and HCO₃^-: The effects of electrostricted water and ion hydration thermodynamics

Abstract

Dissolution of CO₂ into deep subsurface brines for carbon sequestration is regarded as one of the few viable means of reducing the amount of CO₂ entering the atmosphere. Ions in solution partially control the amount of CO₂ that dissolves, but the mechanisms of the ion's influence are not clearly understood and thus CO₂ solubility is difficult to predict. Here in this study, CO₂ solubility was experimentally determined in water, NaCl, CaCl₂, Na₂SO₄, and NaHCO₃ solutions and a mixed brine similar to the Bravo Dome natural CO₂ reservoir; ionic strengths ranged up to 3.4 molal, temperatures to 140 °C, and CO₂ pressures to 35.5 MPa. Increasing ionic strength decreased CO₂ solubility for all solutions when the salt type remained unchanged, but ionic strength was a poor predictor of CO₂ solubility in solutions with different salts. A new equation was developed to use ion hydration number to calculate the concentration of electrostricted water molecules in solution. Dissolved CO₂ was strongly correlated (R² = 0.96) to electrostricted water concentration. Strong correlations were also identified between CO₂ solubility and hydration enthalpy and hydration entropy. These linear correlation equations predicted CO₂ solubility within 1% of the Bravo Dome brine and within 10% of two mixedmore »« less

Authors:

Gilbert, Kimberly ^[1]; Bennett, Philip C. ^[1]; Wolfe, Will ^[1]; Zhang, Tongwei ^[1]; Romanak, Katherine D. ^[1]

Univ. of Texas, Austin, TX (United States)

Publication Date:: Tue Feb 02 00:00:00 EST 2016

Research Org.:: Energy Frontier Research Centers (EFRC) (United States). Center for Frontiers of Subsurface Energy Security (CFSES)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1371169

Alternate Identifier(s):: OSTI ID: 1358782

Grant/Contract Number:: SC0001114

Resource Type:: Accepted Manuscript

Journal Name:: Applied Geochemistry

Additional Journal Information:: Journal Volume: 67; Related Information: CFSES partners with University of Texas at Austin (lead); Sandia National Laboratory; Journal ID: ISSN 0883-2927

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 58 GEOSCIENCES; Carbon sequestration; Hydration energy; Hydration number; Dissolved CO2; Bravo Dome

Citation Formats


                    Gilbert, Kimberly, Bennett, Philip C., Wolfe, Will, Zhang, Tongwei, and Romanak, Katherine D. CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl-, SO42- and HCO3-: The effects of electrostricted water and ion hydration thermodynamics.  United States: N. p., 2016. 
Web.  doi:10.1016/j.apgeochem.2016.02.002.

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                    Gilbert, Kimberly, Bennett, Philip C., Wolfe, Will, Zhang, Tongwei, & Romanak, Katherine D. CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl-, SO42- and HCO3-: The effects of electrostricted water and ion hydration thermodynamics.  United States.  https://doi.org/10.1016/j.apgeochem.2016.02.002

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                    Gilbert, Kimberly, Bennett, Philip C., Wolfe, Will, Zhang, Tongwei, and Romanak, Katherine D. Tue .  
"CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl-, SO42- and HCO3-: The effects of electrostricted water and ion hydration thermodynamics".  United States.  https://doi.org/10.1016/j.apgeochem.2016.02.002.  https://www.osti.gov/servlets/purl/1371169.

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@article{osti_1371169,

  title        = {CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl-, SO42- and HCO3-: The effects of electrostricted water and ion hydration thermodynamics},

  author       = {Gilbert, Kimberly and Bennett, Philip C. and Wolfe, Will and Zhang, Tongwei and Romanak, Katherine D.},

  abstractNote = {Dissolution of CO2 into deep subsurface brines for carbon sequestration is regarded as one of the few viable means of reducing the amount of CO2 entering the atmosphere. Ions in solution partially control the amount of CO2 that dissolves, but the mechanisms of the ion's influence are not clearly understood and thus CO2 solubility is difficult to predict. Here in this study, CO2 solubility was experimentally determined in water, NaCl, CaCl2, Na2SO4, and NaHCO3 solutions and a mixed brine similar to the Bravo Dome natural CO2 reservoir; ionic strengths ranged up to 3.4 molal, temperatures to 140 °C, and CO2 pressures to 35.5 MPa. Increasing ionic strength decreased CO2 solubility for all solutions when the salt type remained unchanged, but ionic strength was a poor predictor of CO2 solubility in solutions with different salts. A new equation was developed to use ion hydration number to calculate the concentration of electrostricted water molecules in solution. Dissolved CO2 was strongly correlated (R2 = 0.96) to electrostricted water concentration. Strong correlations were also identified between CO2 solubility and hydration enthalpy and hydration entropy. These linear correlation equations predicted CO2 solubility within 1% of the Bravo Dome brine and within 10% of two mixed brines from literature (a 10 wt % NaCl + KCl + CaCl2 brine and a natural Na+, Ca2+, Cl- type brine with minor amounts of Mg2+, K+, Sr2+ and Br-).},

  doi          = {10.1016/j.apgeochem.2016.02.002},

  journal      = {Applied Geochemistry},

  number       = ,

  volume       = 67,

  place        = {United States},

  year         = {Tue Feb 02 00:00:00 EST 2016},

  month        = {Tue Feb 02 00:00:00 EST 2016}

}

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https://doi.org/10.1016/j.apgeochem.2016.02.002

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The Influence of Supercritical Carbon Dioxide (SC-CO2) on Electrolytes and Hydrogenation of Soybean Oil
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Title: CO2 solubility in aqueous solutions containing Na+, Ca2+, Cl-, SO42- and HCO3-: The effects of electrostricted water and ion hydration thermodynamics

Abstract

Citation Formats

Evidence for Water Rings in the Hexahydrated Sulfate Dianion from IR Spectroscopy journal, February 2007

Equation of state for the NaCl-H2O-CO2 system: prediction of phase equilibria and volumetric properties journal, July 1995

An improved model calculating CO2 solubility in pure water and aqueous NaCl solutions from 273 to 533 K and from 0 to 2000 bar journal, February 2003

An improved model for the calculation of CO2 solubility in aqueous solutions containing Na+, K+, Ca2+, Mg2+, Cl−, and SO42− journal, February 2006

Seawater: an explanation of differential isothermal compressibility measurements in terms of hydration and ion-water interactions journal, January 1977

Dissociation of Na2SO4 from ultrasonic-absorption reduction in MgSO4?NaCl solutions journal, March 1975

Free Volume and Entropy in Condensed Systems III. Entropy in Binary Liquid Mixtures; Partial Molal Entropy in Dilute Solutions; Structure and Thermodynamics in Aqueous Electrolytes journal, November 1945

Ion-solvent interaction. Structural aspects of ion-solvent interaction in aqueous solutions: a suggested picture of water structure journal, January 1957

How Ions Affect the Structure of Water journal, October 2002

Electrical Conductances of Aqueous Na 2 SO 4 , H 2 SO 4 , and Their Mixtures: Limiting Equivalent Ion Conductances, Dissociation Constants, and Speciation to 673 K and 28 MPa journal, May 2005

PVTx properties of the CO2–H2O and CO2–H2O–NaCl systems below 647 K: Assessment of experimental data and thermodynamic models journal, March 2007

Effect of temperature and pressure on sulfate ion association in sea water journal, October 1970

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The Law of Physico-Chemical Change journal, January 1901

Densities and Solubilities for Binary Systems of Carbon Dioxide + Water and Carbon Dioxide + Brine at 59 °C and Pressures to 29 MPa journal, July 2004

Solubility of CO2 in aqueous solutions of NaCl, KCl, CaCl2 and their mixed salts at different temperatures and pressures journal, March 2011

An improved model for calculating CO2 solubility in aqueous NaCl solutions and the application to CO2–H2O–NaCl fluid inclusions journal, June 2013

Ionic volumes in solution journal, December 2006

Concentration Dependence of Ionic Hydration Numbers journal, August 2014

Amorphous silica solubilities—II. Effect of aqueous salt solutions at 25°C journal, July 1980

The Partial Molal Volumes of ions in Seawater1: Partial Molal Volumes of ions in Seawater journal, May 1969

Solubility of Oxygen in Aqueous Solutions of KCl, K 2 SO 4 , and CaCl 2 as a Function of Concentration and Temperature journal, July 2003

Significance of carbonate buffers in natural waters reacting with supercritical CO 2 : Implications for monitoring, measuring and verification (MMV) of geologic carbon sequestration journal, January 2008

Solubilities of carbon dioxide in water and 1 wt. % sodium chloride solution at pressures up to 10 MPa and temperatures from 80 to 200.degree.C journal, July 1989

Ionic Solvation in Aqueous and Nonaqueous Solutions journal, November 2001

Structure and dynamics of hydrated ions journal, May 1993

Thermodynamics of electrolytes. I. Theoretical basis and general equations journal, January 1973

The hydration structure around chloride ions in aqueous solution journal, January 1988

Bicarbonate and carbonate ion-pairs and a model of seawater at 25°C1: Bicarbonate and carbonate ion-pairs journal, March 1974

An Experimental and Theoretical Investigation on the Solubility of Carbon Dioxide in Aqueous Solutions of Strong Electrolytes journal, January 1993

Peng-Robinson predictions for hydrocarbons, CO2, N2, and H2 S with pure water and NaCI brine journal, September 1992

Solubility of liquid CO2in water at temperatures from 278 K to 293 K and pressures from 6.44 MPa to 29.49 MPa and densities of the corresponding aqueous solutions journal, November 1997

Cooperativity in Ion Hydration journal, May 2010

Coordination numbers of alkali metal ions in aqueous solutions journal, December 2006

Solvation Properties of Microhydrated Sulfate Anion Clusters: Insights from ab Initio Calculations journal, July 2012

Vapor Phase Composition of Carbon Dioxide-Water Mixtures at Various Temperatures and at Pressures to 700 Atmospheres journal, February 1941

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Vibrational Spectroscopy of Bisulfate/Sulfuric Acid/Water Clusters: Structure, Stability, and Infrared Multiple-Photon Dissociation Intensities journal, May 2013

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Properties of Water Solutions of Electrolytes and Nonelectrolytes journal, August 2001

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The Influence of Supercritical Carbon Dioxide (SC-CO2) on Electrolytes and Hydrogenation of Soybean Oil journal, June 2017

The technology of CO 2 sequestration by mineral carbonation: current status and future prospects journal, September 2017

On prediction of carbon dioxide solubility in aqueous systems of NaCl using LSSVM algorithm journal, August 2019

Electrochemical hydrogenation of soybean oil by filling H 2 in supercritical CO 2 journal, May 2019

The technology of CO₂ sequestration by mineral carbonation : current status and future prospects text, January 2017

Title: CO₂ solubility in aqueous solutions containing Na⁺, Ca²⁺, Cl^-, SO₄^2- and HCO₃^-: The effects of electrostricted water and ion hydration thermodynamics

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Solubility of CO2 in aqueous solutions of NaCl, KCl, CaCl2 and their mixed salts at different temperatures and pressures
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Peng-Robinson predictions for hydrocarbons, CO2, N2, and H2 S with pure water and NaCI brine
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Solubility of liquid CO2in water at temperatures from 278 K to 293 K and pressures from 6.44 MPa to 29.49 MPa and densities of the corresponding aqueous solutions
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Cooperativity in Ion Hydration
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Vibrational Spectroscopy of Bisulfate/Sulfuric Acid/Water Clusters: Structure, Stability, and Infrared Multiple-Photon Dissociation Intensities
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Properties of Water Solutions of Electrolytes and Nonelectrolytes
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Limiting Conductivities and Ion Association Constants of Aqueous NaCl under Hydrothermal Conditions: Experimental Data and Correlations
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Measurement and Modeling of CO ₂ Solubility in Natural and Synthetic Formation Brines for CO ₂ Sequestration
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Experimental studies and modeling of CO ₂ solubility in high temperature aqueous CaCl ₂ , MgCl ₂ , Na ₂ SO ₄ , and KCl solutions
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The Influence of Supercritical Carbon Dioxide (SC-CO2) on Electrolytes and Hydrogenation of Soybean Oil
journal, June 2017

The technology of CO ₂ sequestration by mineral carbonation: current status and future prospects
journal, September 2017

On prediction of carbon dioxide solubility in aqueous systems of NaCl using LSSVM algorithm
journal, August 2019

Electrochemical hydrogenation of soybean oil by filling H ₂ in supercritical CO ₂
journal, May 2019

The technology of CO₂ sequestration by mineral carbonation : current status and future prospects
text, January 2017