Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures

Tsai, Evaline S.; Jiang, Hao; Panagiotopoulos, Athanassios Z.

doi:10.1016/j.fluid.2015.05.036

Title: Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures

Authors:: Tsai, Evaline S.; Jiang, Hao; Panagiotopoulos, Athanassios Z.

Publication Date:: 2016-01-01

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

OSTI Identifier:: 1396422

Grant/Contract Number:: SC0002128

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Fluid Phase Equilibria

Additional Journal Information:: Journal Name: Fluid Phase Equilibria Journal Volume: 407 Journal Issue: C; Journal ID: ISSN 0378-3812

Publisher:: Elsevier

Country of Publication:: Netherlands

Language:: English

Citation Formats


                    Tsai, Evaline S., Jiang, Hao, and Panagiotopoulos, Athanassios Z. Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures.  Netherlands: N. p., 2016. 
Web.  doi:10.1016/j.fluid.2015.05.036.

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                    Tsai, Evaline S., Jiang, Hao, & Panagiotopoulos, Athanassios Z. Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures.  Netherlands.  https://doi.org/10.1016/j.fluid.2015.05.036

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                    Tsai, Evaline S., Jiang, Hao, and Panagiotopoulos, Athanassios Z. Fri .  
"Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures".  Netherlands.  https://doi.org/10.1016/j.fluid.2015.05.036.

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@article{osti_1396422,

  title        = {Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures},

  author       = {Tsai, Evaline S. and Jiang, Hao and Panagiotopoulos, Athanassios Z.},

  abstractNote = {},

  doi          = {10.1016/j.fluid.2015.05.036},

  journal      = {Fluid Phase Equilibria},

  number       = C,

  volume       = 407,

  place        = {Netherlands},

  year         = {2016},

  month        = {1}

}

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Title: Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures

Citation Formats

The Solubility of Carbon Dioxide in Calcium Chloride-Water Solutions at 75, 100, 120° and High Pressures 1 journal, September 1945

Apparent molar volumes of aqueous calcium chloride to 250�C, 400 bars, and from molalities of 0.242 to 6.150 journal, September 1995

Interaction site models for carbon dioxide journal, September 1981

Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model journal, August 1995

Water-Salt Phase Equilibria at Elevated Temperatures and Pressures: Model Development and Mixture Predictions journal, April 1995

Exploring Ion–Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering journal, April 2015

Accounting for electronic polarization in non-polarizable force fields journal, January 2011

A Set of Molecular Models for Alkaline-Earth Cations in Aqueous Solution journal, April 2012

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

Separation and Capture of CO 2 from Large Stationary Sources and Sequestration in Geological Formations—Coalbeds and Deep Saline Aquifers journal, June 2003

Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria journal, March 1988

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules journal, October 2011

Isopiestic studies of aqueous solutions at elevated temperatures I. KCl, CaCl2, and MgCl2 journal, October 1978

Effective Interaction Potentials for Alkali and Alkaline Earth Metal Ions in SPC/E Water and Prediction of Mean Ion Activity Coefficients journal, June 2006

Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride journal, December 2004

Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble journal, July 1987

Ion-water interaction potentials derived from free energy perturbation simulations journal, October 1990

A general purpose model for the condensed phases of water: TIP4P/2005 journal, December 2005

Modeling the Solubility of SO 2 + CO 2 Mixtures in Brine at Elevated Pressures and Temperatures journal, July 2013

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

Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations journal, April 2013

Comment on ‘‘Mean force potential for the calcium–chloride ion pair in water’’ [J. Chem. Phys. 99, 4229 (1993)] journal, February 1995

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions journal, May 2014

Simulations of vapor-liquid phase equilibrium and interfacial tension in the CO 2 -H 2 O-NaCl system journal, March 2013

Vapor+liquid equilibrium of water, carbon dioxide, and the binary system, water+carbon dioxide, from molecular simulation journal, April 2000

Thermodynamics of concentrated electrolyte mixtures. 5. A review of the thermodynamic properties of aqueous calcium chloride in the temperature range 273.15-373.15 K journal, January 1985

The missing term in effective pair potentials journal, November 1987

Solubility of CO 2 in Aqueous Solutions of CaCl 2 or MgCl 2 and in a Synthetic Formation Brine at Temperatures up to 423 K and Pressures up to 40 MPa journal, May 2013

The binary system H 2 O-CO 2 at high temperatures and pressures journal, November 1964

The Solubility of Carbon Dioxide in Calcium Chloride-Water Solutions at 75, 100, 120° and High Pressures ¹
journal, September 1945

Apparent molar volumes of aqueous calcium chloride to 250�C, 400 bars, and from molalities of 0.242 to 6.150
journal, September 1995

Interaction site models for carbon dioxide
journal, September 1981

Carbon Dioxide's Liquid-Vapor Coexistence Curve And Critical Properties as Predicted by a Simple Molecular Model
journal, August 1995

Water-Salt Phase Equilibria at Elevated Temperatures and Pressures: Model Development and Mixture Predictions
journal, April 1995

Exploring Ion–Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering
journal, April 2015

Accounting for electronic polarization in non-polarizable force fields
journal, January 2011

A Set of Molecular Models for Alkaline-Earth Cations in Aqueous Solution
journal, April 2012

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

Separation and Capture of CO ₂ from Large Stationary Sources and Sequestration in Geological Formations—Coalbeds and Deep Saline Aquifers
journal, June 2003

Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria
journal, March 1988

A general and efficient Monte Carlo method for sampling intramolecular degrees of freedom of branched and cyclic molecules
journal, October 2011

Isopiestic studies of aqueous solutions at elevated temperatures I. KCl, CaCl2, and MgCl2
journal, October 1978

Effective Interaction Potentials for Alkali and Alkaline Earth Metal Ions in SPC/E Water and Prediction of Mean Ion Activity Coefficients
journal, June 2006

Molecular simulation of the solubility of carbon dioxide in aqueous solutions of sodium chloride
journal, December 2004

Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
journal, July 1987

Ion-water interaction potentials derived from free energy perturbation simulations
journal, October 1990

A general purpose model for the condensed phases of water: TIP4P/2005
journal, December 2005

Modeling the Solubility of SO ₂ + CO ₂ Mixtures in Brine at Elevated Pressures and Temperatures
journal, July 2013

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

Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
journal, April 2013

Comment on ‘‘Mean force potential for the calcium–chloride ion pair in water’’ [J. Chem. Phys. 99, 4229 (1993)]
journal, February 1995

Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions
journal, May 2014

Simulations of vapor-liquid phase equilibrium and interfacial tension in the CO ₂ -H ₂ O-NaCl system
journal, March 2013

Vapor+liquid equilibrium of water, carbon dioxide, and the binary system, water+carbon dioxide, from molecular simulation
journal, April 2000

Thermodynamics of concentrated electrolyte mixtures. 5. A review of the thermodynamic properties of aqueous calcium chloride in the temperature range 273.15-373.15 K
journal, January 1985

The missing term in effective pair potentials
journal, November 1987

Solubility of CO ₂ in Aqueous Solutions of CaCl ₂ or MgCl ₂ and in a Synthetic Formation Brine at Temperatures up to 423 K and Pressures up to 40 MPa
journal, May 2013

The binary system H 2 O-CO 2 at high temperatures and pressures
journal, November 1964