DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
; ;
Publication Date:
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.
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
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.
@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}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1016/j.fluid.2015.05.036

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Prutton, C. F.; Savage, R. L.
  • Journal of the American Chemical Society, Vol. 67, Issue 9
  • DOI: 10.1021/ja01225a047

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

  • Oakes, Charles S.; Simonson, John M.; Bodnar, Robert J.
  • Journal of Solution Chemistry, Vol. 24, Issue 9
  • DOI: 10.1007/BF00973444

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

  • Harris, Jonathan G.; Yung, Kwong H.
  • The Journal of Physical Chemistry, Vol. 99, Issue 31
  • DOI: 10.1021/j100031a034

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

  • Economou, Ioannis G.; Peters, Cor J.; de Swaan Arons, Jakob
  • The Journal of Physical Chemistry, Vol. 99, Issue 16
  • DOI: 10.1021/j100016a064

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

  • Kohagen, Miriam; Pluhařová, Eva; Mason, Philip E.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 9
  • DOI: 10.1021/acs.jpclett.5b00060

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

  • Leontyev, Igor; Stuchebrukhov, Alexei
  • Physical Chemistry Chemical Physics, Vol. 13, Issue 7
  • DOI: 10.1039/c0cp01971b

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

  • Deublein, Stephan; Reiser, Steffen; Vrabec, Jadran
  • The Journal of Physical Chemistry B, Vol. 116, Issue 18
  • DOI: 10.1021/jp3013514

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

  • Rumpf, B.; Maurer, G.
  • Berichte der Bunsengesellschaft für physikalische Chemie, Vol. 97, Issue 1
  • DOI: 10.1002/bbpc.19930970116

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

  • White, Curt M.; Strazisar, Brian R.; Granite, Evan J.
  • Journal of the Air & Waste Management Association, Vol. 53, Issue 6
  • DOI: 10.1080/10473289.2003.10466206

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

  • Shah, Jindal K.; Maginn, Edward J.
  • The Journal of Chemical Physics, Vol. 135, Issue 13
  • DOI: 10.1063/1.3644939

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

  • Gavryushov, Sergei; Linse, Per
  • The Journal of Physical Chemistry B, Vol. 110, Issue 22
  • DOI: 10.1021/jp056871i

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

  • Abascal, J. L. F.; Vega, C.
  • The Journal of Chemical Physics, Vol. 123, Issue 23
  • DOI: 10.1063/1.2121687

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

  • Tan, Sugata P.; Yao, Yao; Piri, Mohammad
  • Industrial & Engineering Chemistry Research, Vol. 52, Issue 31
  • DOI: 10.1021/ie4017557

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

  • Moučka, Filip; Nezbeda, Ivo; Smith, William R.
  • The Journal of Chemical Physics, Vol. 138, Issue 15
  • DOI: 10.1063/1.4801322

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

  • Dang, Liem X.; Smith, David E.
  • The Journal of Chemical Physics, Vol. 102, Issue 8
  • DOI: 10.1063/1.468572

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

  • Kohagen, Miriam; Mason, Philip E.; Jungwirth, Pavel
  • The Journal of Physical Chemistry B, Vol. 118, Issue 28
  • DOI: 10.1021/jp5005693

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

  • Liu, Yang; Lafitte, Thomas; Panagiotopoulos, Athanassios Z.
  • AIChE Journal, Vol. 59, Issue 9
  • DOI: 10.1002/aic.14042

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

  • Ananthaswamy, J.; Atkinson, Gordon
  • Journal of Chemical & Engineering Data, Vol. 30, Issue 1
  • DOI: 10.1021/je00039a035

The missing term in effective pair potentials
journal, November 1987

  • Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P.
  • The Journal of Physical Chemistry, Vol. 91, Issue 24
  • DOI: 10.1021/j100308a038

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

  • Tong, Danlu; Trusler, J. P. Martin; Vega-Maza, David
  • Journal of Chemical & Engineering Data, Vol. 58, Issue 7
  • DOI: 10.1021/je400396s

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