Activity Coefficients and Solubility of CaCl 2 from Molecular Simulations
Abstract
Not provided.
- Authors:
-
- Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, United States
- Applied Thermodynamics, Department of Mechanical Engineering, Chemnitz University of Technology, Chemnitz, 09126, Germany
- Publication Date:
- Research Org.:
- Princeton Univ., NJ (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1801534
- DOE Contract Number:
- SC0002128
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical and Engineering Data
- Additional Journal Information:
- Journal Volume: 65; Journal Issue: 2; Journal ID: ISSN 0021-9568
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- Thermodynamics; Chemistry; Engineering
Citation Formats
Young, Jeffrey M., Tietz, Christopher, and Panagiotopoulos, Athanassios Z. Activity Coefficients and Solubility of CaCl 2 from Molecular Simulations. United States: N. p., 2019.
Web. doi:10.1021/acs.jced.9b00688.
Young, Jeffrey M., Tietz, Christopher, & Panagiotopoulos, Athanassios Z. Activity Coefficients and Solubility of CaCl 2 from Molecular Simulations. United States. https://doi.org/10.1021/acs.jced.9b00688
Young, Jeffrey M., Tietz, Christopher, and Panagiotopoulos, Athanassios Z. 2019.
"Activity Coefficients and Solubility of CaCl 2 from Molecular Simulations". United States. https://doi.org/10.1021/acs.jced.9b00688.
@article{osti_1801534,
title = {Activity Coefficients and Solubility of CaCl 2 from Molecular Simulations},
author = {Young, Jeffrey M. and Tietz, Christopher and Panagiotopoulos, Athanassios Z.},
abstractNote = {Not provided.},
doi = {10.1021/acs.jced.9b00688},
url = {https://www.osti.gov/biblio/1801534},
journal = {Journal of Chemical and Engineering Data},
issn = {0021-9568},
number = 2,
volume = 65,
place = {United States},
year = {Thu Oct 17 00:00:00 EDT 2019},
month = {Thu Oct 17 00:00:00 EDT 2019}
}
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Works referenced in this record:
A review on the use of calcium chloride in applied thermal engineering
journal, January 2015
- N'Tsoukpoe, Kokouvi Edem; Rammelberg, Holger Urs; Lele, Armand Fopah
- Applied Thermal Engineering, Vol. 75
Phase change behaviour of some latent heat storage media based on calcium chloride hexahydrate
journal, April 2009
- Carlsson, Bo
- Solar Energy, Vol. 83, Issue 4
Salt hydrates as latent heat storage materials:Thermophysical properties and costs
journal, February 2016
- Kenisarin, Murat; Mahkamov, Khamid
- Solar Energy Materials and Solar Cells, Vol. 145
Geochemical aspects of CO2 sequestration in deep saline aquifers: A review
journal, September 2015
- De Silva, G. P. D.; Ranjith, P. G.; Perera, M. S. A.
- Fuel, Vol. 155
Geological storage of CO2: What do we know, where are the gaps and what more needs to be done?
journal, July 2004
- Gale, John
- Energy, Vol. 29, Issue 9-10
Dominant forces in protein folding
journal, August 1990
- Dill, Ken A.
- Biochemistry, Vol. 29, Issue 31
Effect of calcium chloride on the conformation of proteins: Thermodynamic studies of some model compounds
journal, August 1987
- Bhat, R.; Ahluwalia, J. C.
- International Journal of Peptide and Protein Research, Vol. 30, Issue 2
Solubility of KF in water by molecular dynamics using the Kirkwood integration method
journal, September 2002
- Ferrario, Mauro; Ciccotti, Giovanni; Spohr, Eckhard
- The Journal of Chemical Physics, Vol. 117, Issue 10
Molecular Simulations of Aqueous Electrolyte Solubility: 1. The Expanded-Ensemble Osmotic Molecular Dynamics Method for the Solution Phase
journal, July 2005
- Lísal, Martin; Smith, William R.; Kolafa, Jiří
- The Journal of Physical Chemistry B, Vol. 109, Issue 26
Solubility of KF and NaCl in water by molecular simulation
journal, January 2007
- Sanz, E.; Vega, C.
- The Journal of Chemical Physics, Vol. 126, Issue 1
Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters
journal, October 2009
- Joung, In Suk; Cheatham, Thomas E.
- The Journal of Physical Chemistry B, Vol. 113, Issue 40
Molecular Simulation of Aqueous Electrolyte Solubility. 2. Osmotic Ensemble Monte Carlo Methodology for Free Energy and Solubility Calculations and Application to NaCl
journal, June 2011
- Moučka, Filip; Lísal, Martin; Škvor, Jiří
- The Journal of Physical Chemistry B, Vol. 115, Issue 24
Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid
journal, April 2012
- Moučka, Filip; Lísal, Martin; Smith, William R.
- The Journal of Physical Chemistry B, Vol. 116, Issue 18
Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests
journal, September 2013
- Moučka, Filip; Nezbeda, Ivo; Smith, William R.
- The Journal of Chemical Physics, Vol. 139, Issue 12
Solubility of NaCl in water by molecular simulation revisited
journal, June 2012
- Aragones, J. L.; Sanz, E.; Vega, C.
- The Journal of Chemical Physics, Vol. 136, Issue 24
Molecular dynamics study of salt–solution interface: Solubility and surface charge of salt in water
journal, April 2014
- Kobayashi, Kazuya; Liang, Yunfeng; Sakka, Tetsuo
- The Journal of Chemical Physics, Vol. 140, Issue 14
Molecular dynamic studies of the solubility of sodium chloride: fast calculations using seed crystalline cluster probe
journal, February 2015
- Wiebe, Heather; Louwersheimer, Johan; Weinberg, Noham
- Molecular Physics, Vol. 113, Issue 21
Direct Coexistence Methods to Determine the Solubility of Salts in Water from Numerical Simulations. Test Case NaCl
journal, June 2015
- Manzanilla-Granados, Héctor M.; Saint-Martín, Humberto; Fuentes-Azcatl, Raúl
- The Journal of Physical Chemistry B, Vol. 119, Issue 26
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations
journal, January 2015
- Mester, Zoltan; Panagiotopoulos, Athanassios Z.
- The Journal of Chemical Physics, Vol. 142, Issue 4
Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations
journal, July 2015
- Mester, Zoltan; Panagiotopoulos, Athanassios Z.
- The Journal of Chemical Physics, Vol. 143, Issue 4
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields
journal, March 2015
- Moučka, Filip; Nezbeda, Ivo; Smith, William R.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 4
On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures
journal, October 2016
- Espinosa, J. R.; Young, J. M.; Jiang, H.
- The Journal of Chemical Physics, Vol. 145, Issue 15
Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field
journal, November 2016
- Kolafa, Jiří
- The Journal of Chemical Physics, Vol. 145, Issue 20
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility
journal, March 2016
- Nezbeda, Ivo; Moučka, Filip; Smith, William R.
- Molecular Physics, Vol. 114, Issue 11
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route
journal, March 2016
- Benavides, A. L.; Aragones, J. L.; Vega, C.
- The Journal of Chemical Physics, Vol. 144, Issue 12
Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure
journal, February 2016
- Kohns, Maximilian; Reiser, Steffen; Horsch, Martin
- The Journal of Chemical Physics, Vol. 144, Issue 8
Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation
journal, October 2016
- Kohns, Maximilian; Schappals, Michael; Horsch, Martin
- Journal of Chemical & Engineering Data, Vol. 61, Issue 12
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions
journal, June 2018
- Smith, William R.; Nezbeda, Ivo; Kolafa, Jiří
- Fluid Phase Equilibria, Vol. 466
Ion-water interaction potentials derived from free energy perturbation simulations
journal, October 1990
- Ȧqvist, Johan
- The Journal of Physical Chemistry, Vol. 94, Issue 21
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
Empirical Force Fields for Biologically Active Divalent Metal Cations in Water †
journal, January 2006
- Babu, C. Satheesan; Lim, Carmay
- The Journal of Physical Chemistry A, Vol. 110, Issue 2
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
Rational Design of Particle Mesh Ewald Compatible Lennard-Jones Parameters for +2 Metal Cations in Explicit Solvent
journal, May 2013
- Li, Pengfei; Roberts, Benjamin P.; Chakravorty, Dhruva K.
- Journal of Chemical Theory and Computation, Vol. 9, Issue 6
Force fields for divalent cations based on single-ion and ion-pair properties
journal, January 2013
- Mamatkulov, Shavkat; Fyta, Maria; Netz, Roland R.
- The Journal of Chemical Physics, Vol. 138, Issue 2
A transferable ab initio based force field for aqueous ions
journal, March 2012
- Tazi, Sami; Molina, John J.; Rotenberg, Benjamin
- The Journal of Chemical Physics, Vol. 136, Issue 11
Optimized atomistic force fields for aqueous solutions of Magnesium and Calcium Chloride: Analysis, achievements and limitations
journal, October 2016
- Elfgen, Roman; Hülsmann, Marco; Krämer, Andreas
- The European Physical Journal Special Topics, Vol. 225, Issue 8-9
Is the Solution Activity Derivative Sufficient to Parametrize Ion–Ion Interactions? Ions for TIP5P Water
journal, April 2017
- Satarifard, Vahid; Kashefolgheta, Sadra; Vila Verde, Ana
- Journal of Chemical Theory and Computation, Vol. 13, Issue 5
A Kirkwood-Buff derived force field for alkaline earth halide salts
journal, June 2018
- Naleem, Nawavi; Bentenitis, Nikolaos; Smith, Paul E.
- The Journal of Chemical Physics, Vol. 148, Issue 22
Force Field Parametrization of Metal Ions from Statistical Learning Techniques
journal, December 2017
- Fracchia, Francesco; Del Frate, Gianluca; Mancini, Giordano
- Journal of Chemical Theory and Computation, Vol. 14, Issue 1
Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties
journal, February 2018
- Mamatkulov, Shavkat; Schwierz, Nadine
- The Journal of Chemical Physics, Vol. 148, Issue 7
Multisite Ion Models That Improve Coordination and Free Energy Calculations in Molecular Dynamics Simulations
journal, July 2013
- Saxena, Akansha; Sept, David
- Journal of Chemical Theory and Computation, Vol. 9, Issue 8
Multisite Ion Model in Concentrated Solutions of Divalent Cations (MgCl 2 and CaCl 2 ): Osmotic Pressure Calculations
journal, December 2014
- Saxena, Akansha; García, Angel E.
- The Journal of Physical Chemistry B, Vol. 119, Issue 1
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
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering
journal, June 2018
- Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán
- The Journal of Chemical Physics, Vol. 148, Issue 22
Molecular dynamics study on thermal dehydration process of epsomite (MgSO 4 ·7H 2 O)
journal, October 2013
- Zhang, Huaichen; Iype, Eldhose; Nedea, Silvia V.
- Molecular Simulation, Vol. 40, Issue 14
Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage
journal, January 2016
- Pathak, Amar Deep; Nedea, Silvia; van Duin, Adri C. T.
- Physical Chemistry Chemical Physics, Vol. 18, Issue 23
Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study
journal, July 2017
- Pathak, Amar Deep; Nedea, Silvia; Zondag, Herbert
- European Journal of Mechanics - B/Fluids, Vol. 64
Elucidating water dynamics in MgCl 2 hydrates from molecular dynamics simulation
journal, July 2017
- Huinink, Hendrik Pieter; Zahn, Dirk
- Solid State Sciences, Vol. 69
Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl 2 , antarcticite, and sinjarite
journal, June 2018
- Moučka, Filip; Kolafa, Jiří; Lísal, Martin
- The Journal of Chemical Physics, Vol. 148, Issue 22
Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations
journal, July 2018
- Bley, Michael; Duvail, Magali; Guilbaud, Philippe
- The Journal of Physical Chemistry B, Vol. 122, Issue 31
The nonmonotonic concentration dependence of the mean activity coefficient of electrolytes is a result of a balance between solvation and ion-ion correlations
journal, October 2010
- Vincze, Julianna; Valiskó, Mónika; Boda, Dezső
- The Journal of Chemical Physics, Vol. 133, Issue 15
Activity coefficients of individual ions in LaCl 3 from the II+IW theory
journal, January 2017
- Valiskó, Mónika; Boda, Dezső
- Molecular Physics, Vol. 115, Issue 9-12
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
System-Size Dependence of Electrolyte Activity Coefficients in Molecular Simulations
journal, October 2017
- Young, Jeffrey M.; Panagiotopoulos, Athanassios Z.
- The Journal of Physical Chemistry B, Vol. 122, Issue 13
Efficient estimation of free energy differences from Monte Carlo data
journal, October 1976
- Bennett, Charles H.
- Journal of Computational Physics, Vol. 22, Issue 2
397. The extent of dissociation of salts in water. Part VIII. An equation for the mean ionic activity coefficient of an electrolyte in water, and a revision of the dissociation constants of some sulphates
journal, January 1938
- Davies, Cecil W.
- Journal of the Chemical Society (Resumed)
GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers
journal, September 2015
- Abraham, Mark James; Murtola, Teemu; Schulz, Roland
- SoftwareX, Vol. 1-2
On Finite-Size Corrections to the Free Energy of Ionic Hydration
journal, July 1997
- Figueirido, Francisco; Del Buono, Gabriela S.; Levy, Ronald M.
- The Journal of Physical Chemistry B, Vol. 101, Issue 29
Ion sizes and finite-size corrections for ionic-solvation free energies
journal, December 1997
- Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E.
- The Journal of Chemical Physics, Vol. 107, Issue 21
Continuum Corrections to the Polarization and Thermodynamic Properties of Ewald Sum Simulations for Ions and Ion Pairs at Infinite Dilution
journal, July 1998
- Sakane, Shinichi; Ashbaugh, Henry S.; Wood, Robert H.
- The Journal of Physical Chemistry B, Vol. 102, Issue 29
Ewald artifacts in computer simulations of ionic solvation and ion–ion interaction: A continuum electrostatics study
journal, January 1999
- Hünenberger, Philippe H.; McCammon, J. Andrew
- The Journal of Chemical Physics, Vol. 110, Issue 4
System-size effects in ionic fluids under periodic boundary conditions
journal, December 2016
- Thompson, Jeff P.; Sanchez, Isaac C.
- The Journal of Chemical Physics, Vol. 145, Issue 21
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008
- Joung, In Suk; Cheatham, Thomas E.
- The Journal of Physical Chemistry B, Vol. 112, Issue 30
Replica-exchange Monte Carlo method for the isobaric–isothermal ensemble
journal, March 2001
- Okabe, Tsuneyasu; Kawata, Masaaki; Okamoto, Yuko
- Chemical Physics Letters, Vol. 335, Issue 5-6
The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions
journal, June 2018
- Nguyen, Mary; Rick, Steven W.
- The Journal of Chemical Physics, Vol. 148, Issue 22
Le dichlorure de calcium dihydraté
journal, May 1977
- Leclaire, A.; Borel, M. M.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 33, Issue 5
Crystal structure of calcium chloride tetrahydrate
journal, March 1973
- Thewalt, U.; Bugg, C. E.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 29, Issue 3
La forme β du dichlorure de calcium tétrahydraté
journal, March 1978
- Leclaire, A.; Borel, M. M.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 34, Issue 3
Liaisons hydrogène et coordination du calcium dans les cristaux de CaCl 2 .4H 2 Oα
journal, March 1979
- Leclaire, A.; Borel, M. M.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 35, Issue 3
La forme γ du dichlorure de calcium tétrahydraté
journal, November 1980
- Leclaire, A.; Borel, M. M.; Monier, J. C.
- Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 36, Issue 11
Calcium and strontium dichloride hexahydrates by neutron diffraction
journal, February 1986
- Agron, P. A.; Busing, W. R.
- Acta Crystallographica Section C Crystal Structure Communications, Vol. 42, Issue 2
Monte Carlo simulations of H2O–CaCl2 and H2O–CaCl2–CO2 mixtures
journal, January 2016
- Tsai, Evaline S.; Jiang, Hao; Panagiotopoulos, Athanassios Z.
- Fluid Phase Equilibria, Vol. 407
Thermodynamics of concentrated electrolyte mixtures. II. Densities and compressibilities of aqueous NaCl?CaCl2 at 25 �C
journal, December 1982
- Kumar, Anil; Atkinson, Gordon; Howell, Robert D.
- Journal of Solution Chemistry, Vol. 11, Issue 12
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
The activity and osmotic coefficients of aqueous calcium chloride at 298.15 K
journal, April 1977
- Staples, Bert R.; Nuttall, Ralph L.
- Journal of Physical and Chemical Reference Data, Vol. 6, Issue 2
Vapor pressures and isopiestic molalities of concentrated CaCl2(aq), CaBr2(aq), and NaCl(aq) to T=523 K
journal, September 2005
- Gruszkiewicz, Miroslaw S.; Simonson, John M.
- The Journal of Chemical Thermodynamics, Vol. 37, Issue 9
A potential model for sodium chloride solutions based on the TIP4P/2005 water model
journal, September 2017
- Benavides, A. L.; Portillo, M. A.; Chamorro, V. C.
- The Journal of Chemical Physics, Vol. 147, Issue 10
Microscopic Evidence for Liquid-Liquid Separation in Supersaturated CaCO3 Solutions
journal, August 2013
- Wallace, A. F.; Hedges, L. O.; Fernandez-Martinez, A.
- Science, Vol. 341, Issue 6148
The melting temperature of the most common models of water
journal, March 2005
- Vega, C.; Sanz, E.; Abascal, J. L. F.
- The Journal of Chemical Physics, Vol. 122, Issue 11