Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions

Panagiotopoulos, Athanassios Z.

doi:10.1063/5.0012102

Simulations of activities, solubilities, transport properties, and nucleation rates for aqueous electrolyte solutions

Journal Article · Tue Jul 07 00:00:00 EDT 2020 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/5.0012102· OSTI ID:1657500

^[1]

Princeton Univ., NJ (United States); Princeton University

This article reviews recent molecular simulation studies of "collective" properties of aqueous electrolyte solutions, specifically free energies and activity coefficients, solubilities, nucleation rates of crystals, and transport coefficients. These are important fundamental properties for biology and geoscience, but also relevant for many technological applications. Their determination from molecular-scale calculations requires large systems and long sampling times, as well as specialized sampling algorithms. As a result, such properties have not typically been taken into account during optimization of force field parameters; thus, they provide stringent tests for the transferability and range of applicability of proposed molecular models. There has been significant progress on simulation algorithms to enable the determination of these properties with good statistical uncertainties. Comparisons of simulation results to experimental data reveal deficiencies shared by many commonly used models. Moreover, there appear to exist specific tradeoffs within existing modeling frameworks, so that good prediction of some properties is linked to poor prediction for specific other properties. For example, non-polarizable models that utilize full charges on the ions generally fail to predict accurately both activity coefficients and solubilities; the concentration dependence of viscosity and diffusivity for these models is also incorrect. Scaled-charge models improve the dynamic properties and could also perform well for solubilities, but fail in the prediction of nucleation rates. Even models that do well at room temperature for some properties generally fail to capture their experimentally observed temperature dependence. Finally, the main conclusion from the present review is that qualitatively new physics will need to be incorporated in future models of electrolyte solutions to allow description of collective properties for broad ranges of concentrations, temperatures, and solvent conditions.

View Accepted Manuscript (DOE)

Research Organization:: Princeton Univ., NJ (United States)

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

Grant/Contract Number:: SC0002128

OSTI ID:: 1657500

Alternate ID(s):: OSTI ID: 1635730

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 1 Vol. 153; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (117)

Die Berechnung optischer und elektrostatischer Gitterpotentiale Ewald, P. P. Annalen der Physik, Vol. 369, Issue 3 https://doi.org/10.1002/andp.19213690304	journal	January 1921
Activity Coefficients of Concentrated Salt Solutions: A Monte Carlo Investigation Abbas, Zareen; Ahlberg, Elisabet Journal of Solution Chemistry, Vol. 48, Issue 8-9 https://doi.org/10.1007/s10953-019-00905-y	journal	August 2019
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling Torrie, G. M.; Valleau, J. P. Journal of Computational Physics, Vol. 23, Issue 2 https://doi.org/10.1016/0021-9991(77)90121-8	journal	February 1977
Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II Tosi, M. P.; Fumi, F. G. Journal of Physics and Chemistry of Solids, Vol. 25, Issue 1 https://doi.org/10.1016/0022-3697(64)90160-X	journal	January 1964
A polarizable model of water for molecular dynamics simulations of biomolecules Lamoureux, Guillaume; Harder, Edward; Vorobyov, Igor V. Chemical Physics Letters, Vol. 418, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.10.135	journal	January 2006
Evidence that crystal nucleation in aqueous NaCl solution Occurs by the two-step mechanism Chakraborty, Debashree; Patey, G. N. Chemical Physics Letters, Vol. 587 https://doi.org/10.1016/j.cplett.2013.09.054	journal	November 2013
Osmotic pressure of aqueous electrolyte solutions via molecular simulations of chemical potentials: Application to NaCl Smith, William R.; Moučka, Filip; Nezbeda, Ivo Fluid Phase Equilibria, Vol. 407 https://doi.org/10.1016/j.fluid.2015.05.012	journal	January 2016
Atomistic water models: Aqueous thermodynamic properties from ambient to supercritical conditions Shvab, I.; Sadus, Richard J. Fluid Phase Equilibria, Vol. 407 https://doi.org/10.1016/j.fluid.2015.07.040	journal	January 2016
Recent progress in the molecular simulation of thermodynamic properties of aqueous electrolyte solutions Smith, William R.; Nezbeda, Ivo; Kolafa, Jiří Fluid Phase Equilibria, Vol. 466 https://doi.org/10.1016/j.fluid.2018.03.006	journal	June 2018
Improved SPC force field of water based on the dielectric constant: SPC/ε Fuentes-Azcatl, Raúl; Mendoza, Noé; Alejandre, José Physica A: Statistical Mechanics and its Applications, Vol. 420 https://doi.org/10.1016/j.physa.2014.10.072	journal	February 2015
Molecular Modeling of Thermodynamic and Transport Properties for CO ₂ and Aqueous Brines Jiang, Hao; Economou, Ioannis G.; Panagiotopoulos, Athanassios Z. Accounts of Chemical Research, Vol. 50, Issue 4 https://doi.org/10.1021/acs.accounts.6b00632	journal	February 2017
In Silico Crystal Growth Rate Prediction for NaCl from Aqueous Solution Joswiak, Mark N.; Peters, Baron; Doherty, Michael F. Crystal Growth & Design, Vol. 18, Issue 10 https://doi.org/10.1021/acs.cgd.8b01184	journal	August 2018
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions Cisneros, Gerardo Andrés; Wikfeldt, Kjartan Thor; Ojamäe, Lars Chemical Reviews, Vol. 116, Issue 13 https://doi.org/10.1021/acs.chemrev.5b00644	journal	May 2016
Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations Sosso, Gabriele C.; Chen, Ji; Cox, Stephen J. Chemical Reviews, Vol. 116, Issue 12 https://doi.org/10.1021/acs.chemrev.5b00744	journal	May 2016
Activities in Aqueous Solutions of the Alkali Halide Salts from Molecular Simulation Kohns, Maximilian; Schappals, Michael; Horsch, Martin Journal of Chemical & Engineering Data, Vol. 61, Issue 12 https://doi.org/10.1021/acs.jced.6b00544	journal	October 2016
Activity Coefficients and Solubility of CaCl ₂ from Molecular Simulations Young, Jeffrey M.; Tietz, Christopher; Panagiotopoulos, Athanassios Z. Journal of Chemical & Engineering Data, Vol. 65, Issue 2 https://doi.org/10.1021/acs.jced.9b00688	journal	October 2019
Prediction of Alkanolamine p K _a Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations Noroozi, Javad; Smith, William R. Journal of Chemical & Engineering Data, Vol. 65, Issue 3 https://doi.org/10.1021/acs.jced.9b00927	journal	December 2019
Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility Dočkal, Jan; Lísal, Martin; Moučka, Filip Journal of Chemical Theory and Computation, Vol. 16, Issue 6 https://doi.org/10.1021/acs.jctc.0c00161	journal	May 2020
Chemical Potentials, Activity Coefficients, and Solubility in Aqueous NaCl Solutions: Prediction by Polarizable Force Fields Moučka, Filip; Nezbeda, Ivo; Smith, William R. Journal of Chemical Theory and Computation, Vol. 11, Issue 4 https://doi.org/10.1021/acs.jctc.5b00018	journal	March 2015
Reparametrized E3B (Explicit Three-Body) Water Model Using the TIP4P/2005 Model as a Reference Tainter, Craig J.; Shi, Liang; Skinner, James L. Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00117	journal	April 2015
Thermodynamic and Transport Properties of H ₂ O + NaCl from Polarizable Force Fields Jiang, Hao; Mester, Zoltan; Moultos, Othonas A. Journal of Chemical Theory and Computation, Vol. 11, Issue 8 https://doi.org/10.1021/acs.jctc.5b00421	journal	July 2015
Many-Body Interactions in Ice Pham, C. Huy; Reddy, Sandeep K.; Chen, Karl Journal of Chemical Theory and Computation, Vol. 13, Issue 4 https://doi.org/10.1021/acs.jctc.6b01248	journal	March 2017
Lennard-Jones Parameters Determined to Reproduce the Solubility of NaCl and KCl in SPC/E, TIP3P, and TIP4P/2005 Water Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki Journal of Chemical Theory and Computation, Vol. 16, Issue 4 https://doi.org/10.1021/acs.jctc.9b00941	journal	March 2020
An Efficient Molecular Simulation Methodology for Chemical Reaction Equilibria in Electrolyte Solutions: Application to CO ₂ Reactive Absorption Noroozi, Javad; Smith, William R. The Journal of Physical Chemistry A, Vol. 123, Issue 18 https://doi.org/10.1021/acs.jpca.9b00302	journal	April 2019
Sodium Chloride, NaCl/ϵ: New Force Field Fuentes-Azcatl, Raúl; Barbosa, Marcia C. The Journal of Physical Chemistry B, Vol. 120, Issue 9 https://doi.org/10.1021/acs.jpcb.5b12584	journal	February 2016
Birth of NaCl Crystals: Insights from Molecular Simulations Lanaro, G.; Patey, G. N. The Journal of Physical Chemistry B, Vol. 120, Issue 34 https://doi.org/10.1021/acs.jpcb.6b05291	journal	August 2016
Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water Jiang, Hao; Moultos, Othonas A.; Economou, Ioannis G. The Journal of Physical Chemistry B, Vol. 120, Issue 48 https://doi.org/10.1021/acs.jpcb.6b08205	journal	November 2016
Simulating Osmotic Equilibria: A New Tool for Calculating Activity Coefficients in Concentrated Aqueous Salt Solutions Bley, Michael; Duvail, Magali; Guilbaud, Philippe The Journal of Physical Chemistry B, Vol. 121, Issue 41 https://doi.org/10.1021/acs.jpcb.7b04011	journal	October 2017
Coarse-Grained Model of the Dynamics of Electrolyte Solutions Andreev, Marat; Chremos, Alexandros; de Pablo, Juan The Journal of Physical Chemistry B, Vol. 121, Issue 34 https://doi.org/10.1021/acs.jpcb.7b04297	journal	August 2017
System-Size Dependence of Electrolyte Activity Coefficients in Molecular Simulations Young, Jeffrey M.; Panagiotopoulos, Athanassios Z. The Journal of Physical Chemistry B, Vol. 122, Issue 13 https://doi.org/10.1021/acs.jpcb.7b09861	journal	October 2017
Influence of Ion Solvation on the Properties of Electrolyte Solutions Andreev, Marat; de Pablo, Juan J.; Chremos, Alexandros The Journal of Physical Chemistry B, Vol. 122, Issue 14 https://doi.org/10.1021/acs.jpcb.8b00518	journal	April 2018
Activity Coefficients of Aqueous Sodium, Calcium, and Europium Nitrate Solutions from Osmotic Equilibrium MD Simulations Bley, Michael; Duvail, Magali; Guilbaud, Philippe The Journal of Physical Chemistry B, Vol. 122, Issue 31 https://doi.org/10.1021/acs.jpcb.8b04950	journal	July 2018
Role of Salt, Pressure, and Water Activity on Homogeneous Ice Nucleation Espinosa, Jorge R.; Soria, Guiomar D.; Ramirez, Jorge The Journal of Physical Chemistry Letters, Vol. 8, Issue 18 https://doi.org/10.1021/acs.jpclett.7b01551	journal	September 2017
Viscosity B-Coefficients of Ions in Solution Jenkins, H. Donald B.; Marcus, Yizhak. Chemical Reviews, Vol. 95, Issue 8 https://doi.org/10.1021/cr00040a004	journal	December 1995
A Kirkwood-Buff Derived Force Field for Aqueous Alkali Halides Gee, Moon Bae; Cox, Nicholas R.; Jiao, Yuanfang Journal of Chemical Theory and Computation, Vol. 7, Issue 5 https://doi.org/10.1021/ct100517z	journal	April 2011
Molecular Force Field Development for Aqueous Electrolytes: 1. Incorporating Appropriate Experimental Data and the Inadequacy of Simple Electrolyte Force Fields Based on Lennard-Jones and Point Charge Interactions with Lorentz–Berthelot Rules Moučka, Filip; Nezbeda, Ivo; Smith, William R. Journal of Chemical Theory and Computation, Vol. 9, Issue 11 https://doi.org/10.1021/ct4006008	journal	October 2013
Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient Babin, Volodymyr; Leforestier, Claude; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 9, Issue 12 https://doi.org/10.1021/ct400863t	journal	November 2013
Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters Babin, Volodymyr; Medders, Gregory R.; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 4 https://doi.org/10.1021/ct500079y	journal	March 2014
Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties Medders, Gregory R.; Babin, Volodymyr; Paesani, Francesco Journal of Chemical Theory and Computation, Vol. 10, Issue 8 https://doi.org/10.1021/ct5004115	journal	July 2014
The missing term in effective pair potentials Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. The Journal of Physical Chemistry, Vol. 91, Issue 24 https://doi.org/10.1021/j100308a038	journal	November 1987
Computer Simulation of Crystallization from Solution Anwar, Jamshed; Boateng, Papa Kofi Journal of the American Chemical Society, Vol. 120, Issue 37 https://doi.org/10.1021/ja972750n	journal	September 1998
Nucleation of NaCl from Aqueous Solution: Critical Sizes, Ion-Attachment Kinetics, and Rates Zimmermann, Nils E. R.; Vorselaars, Bart; Quigley, David Journal of the American Chemical Society, Vol. 137, Issue 41 https://doi.org/10.1021/jacs.5b08098	journal	October 2015
The MARTINI Force Field: Coarse Grained Model for Biomolecular Simulations Marrink, Siewert J.; Risselada, H. Jelger; Yefimov, Serge The Journal of Physical Chemistry B, Vol. 111, Issue 27 https://doi.org/10.1021/jp071097f	journal	July 2007
Efflorescence Relative Humidity of Mixed Sodium Chloride and Sodium Sulfate Particles Gao, Yonggang; Yu, Liya E.; Chen, Shing Bor The Journal of Physical Chemistry A, Vol. 111, Issue 42 https://doi.org/10.1021/jp073186y	journal	October 2007
A Set of Molecular Models for Alkaline-Earth Cations in Aqueous Solution Deublein, Stephan; Reiser, Steffen; Vrabec, Jadran The Journal of Physical Chemistry B, Vol. 116, Issue 18 https://doi.org/10.1021/jp3013514	journal	April 2012
Molecular Simulation of Aqueous Electrolyte Solubility. 3. Alkali-Halide Salts and Their Mixtures in Water and in Hydrochloric Acid Moučka, Filip; Lísal, Martin; Smith, William R. The Journal of Physical Chemistry B, Vol. 116, Issue 18 https://doi.org/10.1021/jp301447z	journal	April 2012
Self-Diffusion and Viscosity in Electrolyte Solutions Kim, Jun Soo; Wu, Zhe; Morrow, Andrew R. The Journal of Physical Chemistry B, Vol. 116, Issue 39 https://doi.org/10.1021/jp306847t	journal	September 2012
Non-Polarizable Force Field of Water Based on the Dielectric Constant: TIP4P/ε Fuentes-Azcatl, Raúl; Alejandre, José The Journal of Physical Chemistry B, Vol. 118, Issue 5 https://doi.org/10.1021/jp410865y	journal	January 2014
Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations Joung, In Suk; Cheatham, Thomas E. The Journal of Physical Chemistry B, Vol. 112, Issue 30 https://doi.org/10.1021/jp8001614	journal	July 2008
Molecular Dynamics Simulations of the Dynamic and Energetic Properties of Alkali and Halide Ions Using Water-Model-Specific Ion Parameters Joung, In Suk; Cheatham, Thomas E. The Journal of Physical Chemistry B, Vol. 113, Issue 40 https://doi.org/10.1021/jp902584c	journal	October 2009
Free Energy of Ionic Hydration Hummer, Gerhard; Pratt, Lawrence R.; García, Angel E. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951011v	journal	January 1996
A Parameter as an Indicator for Water−Water Association in Solutions of Strong Electrolytes ^† Müller, K. J.; Hertz, H. G. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp951303w	journal	January 1996
Molecular Dynamics Simulation of Ion Mobility. 2. Alkali Metal and Halide Ions Using the SPC/E Model for Water at 25 °C ^† Lee, Song Hi; Rasaiah, Jayendran C. The Journal of Physical Chemistry, Vol. 100, Issue 4 https://doi.org/10.1021/jp953050c	journal	January 1996
Solvent Structure, Dynamics, and Ion Mobility in Aqueous Solutions at 25 °C Koneshan, S.; Rasaiah, Jayendran C.; Lynden-Bell, R. M. The Journal of Physical Chemistry B, Vol. 102, Issue 21 https://doi.org/10.1021/jp980642x	journal	May 1998
A Fixed Point Charge Model for Water Optimized to the Vapor−Liquid Coexistence Properties Errington, Jeffrey R.; Panagiotopoulos, Athanassios Z. The Journal of Physical Chemistry B, Vol. 102, Issue 38 https://doi.org/10.1021/jp982068v	journal	September 1998
How Crystals Nucleate and Grow in Aqueous NaCl Solution Chakraborty, Debashree; Patey, G. N. The Journal of Physical Chemistry Letters, Vol. 4, Issue 4 https://doi.org/10.1021/jz302065w	journal	January 2013
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Quantum-chemical insights from deep tensor neural networks Schütt, Kristof T.; Arbabzadah, Farhad; Chmiela, Stefan Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms13890	journal	January 2017
Accounting for electronic polarization in non-polarizable force fields Leontyev, Igor; Stuchebrukhov, Alexei Physical Chemistry Chemical Physics, Vol. 13, Issue 7 https://doi.org/10.1039/c0cp01971b	journal	January 2011
Simulating water with rigid non-polarizable models: a general perspective Vega, Carlos; Abascal, Jose L. F. Physical Chemistry Chemical Physics, Vol. 13, Issue 44 https://doi.org/10.1039/c1cp22168j	journal	January 2011
Models and mechanisms of Hofmeister effects in electrolyte solutions, and colloid and protein systems revisited Salis, Andrea; Ninham, Barry W. Chem. Soc. Rev., Vol. 43, Issue 21 https://doi.org/10.1039/c4cs00144c	journal	January 2014
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 Davies, Cecil W. Journal of the Chemical Society (Resumed) https://doi.org/10.1039/jr9380002093	journal	January 1938
A simple polarizable model of water based on classical Drude oscillators Lamoureux, Guillaume; MacKerell, Alexander D.; Roux, Benoı̂t The Journal of Chemical Physics, Vol. 119, Issue 10 https://doi.org/10.1063/1.1598191	journal	September 2003
Calculations on the ``Restricted Primitive Model'' for 1–1 Electrolyte Solutions Rasaiah, J. C.; Card, D. N.; Valleau, J. P. The Journal of Chemical Physics, Vol. 56, Issue 1 https://doi.org/10.1063/1.1676854	journal	January 1972
Improved simulation of liquid water by molecular dynamics Stillinger, Frank H.; Rahman, Aneesur The Journal of Chemical Physics, Vol. 60, Issue 4 https://doi.org/10.1063/1.1681229	journal	February 1974
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew Horn, Hans W.; Swope, William C.; Pitera, Jed W. The Journal of Chemical Physics, Vol. 120, Issue 20 https://doi.org/10.1063/1.1683075	journal	May 2004
Some Topics in the Theory of Fluids Widom, B. The Journal of Chemical Physics, Vol. 39, Issue 11 https://doi.org/10.1063/1.1734110	journal	December 1963
A general purpose model for the condensed phases of water: TIP4P/2005 Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 123, Issue 23 https://doi.org/10.1063/1.2121687	journal	December 2005
Simulating rare events in equilibrium or nonequilibrium stochastic systems Allen, Rosalind J.; Frenkel, Daan; ten Wolde, Pieter Rein The Journal of Chemical Physics, Vol. 124, Issue 2 https://doi.org/10.1063/1.2140273	journal	January 2006
Forward flux sampling-type schemes for simulating rare events: Efficiency analysis Allen, Rosalind J.; Frenkel, Daan; ten Wolde, Pieter Rein The Journal of Chemical Physics, Vol. 124, Issue 19 https://doi.org/10.1063/1.2198827	journal	May 2006
Solubility of KF and NaCl in water by molecular simulation Sanz, E.; Vega, C. The Journal of Chemical Physics, Vol. 126, Issue 1 https://doi.org/10.1063/1.2397683	journal	January 2007
Effective potentials for 1:1 electrolyte solutions incorporating dielectric saturation and repulsive hydration Lenart, Philip J.; Jusufi, Arben; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 126, Issue 4 https://doi.org/10.1063/1.2431169	journal	January 2007
Comparison of simple potential functions for simulating liquid water Jorgensen, William L.; Chandrasekhar, Jayaraman; Madura, Jeffry D. The Journal of Chemical Physics, Vol. 79, Issue 2 https://doi.org/10.1063/1.445869	journal	July 1983
New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres Frenkel, Daan; Ladd, Anthony J. C. The Journal of Chemical Physics, Vol. 81, Issue 7 https://doi.org/10.1063/1.448024	journal	October 1984
Computer simulations of NaCl association in polarizable water Smith, David E.; Dang, Liem X. The Journal of Chemical Physics, Vol. 100, Issue 5 https://doi.org/10.1063/1.466363	journal	March 1994
Solubility of NaCl in water by molecular simulation revisited Aragones, J. L.; Sanz, E.; Vega, C. The Journal of Chemical Physics, Vol. 136, Issue 24 https://doi.org/10.1063/1.4728163	journal	June 2012
Crystal lattice properties fully determine short-range interaction parameters for alkali and halide ions Mao, Albert H.; Pappu, Rohit V. The Journal of Chemical Physics, Vol. 137, Issue 6 https://doi.org/10.1063/1.4742068	journal	August 2012
Transition path sampling and the calculation of rate constants Dellago, Christoph; Bolhuis, Peter G.; Csajka, Félix S. The Journal of Chemical Physics, Vol. 108, Issue 5 https://doi.org/10.1063/1.475562	journal	February 1998
Force fields for divalent cations based on single-ion and ion-pair properties Mamatkulov, Shavkat; Fyta, Maria; Netz, Roland R. The Journal of Chemical Physics, Vol. 138, Issue 2 https://doi.org/10.1063/1.4772808	journal	January 2013
Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations Moučka, Filip; Nezbeda, Ivo; Smith, William R. The Journal of Chemical Physics, Vol. 138, Issue 15 https://doi.org/10.1063/1.4801322	journal	April 2013
A systematic development of a polarizable potential of water Kiss, Péter T.; Baranyai, András The Journal of Chemical Physics, Vol. 138, Issue 20 https://doi.org/10.1063/1.4807600	journal	May 2013
Molecular simulation of aqueous electrolytes: Water chemical potential results and Gibbs-Duhem equation consistency tests Moučka, Filip; Nezbeda, Ivo; Smith, William R. The Journal of Chemical Physics, Vol. 139, Issue 12 https://doi.org/10.1063/1.4821153	journal	September 2013
Molecular dispersion energy parameters for alkali and halide ions in aqueous solution Reiser, S.; Deublein, S.; Vrabec, J. The Journal of Chemical Physics, Vol. 140, Issue 4 https://doi.org/10.1063/1.4858392	journal	January 2014
A scaled-ionic-charge simulation model that reproduces enhanced and suppressed water diffusion in aqueous salt solutions Kann, Z. R.; Skinner, J. L. The Journal of Chemical Physics, Vol. 141, Issue 10 https://doi.org/10.1063/1.4894500	journal	September 2014
A new polarizable force field for alkali and halide ions Kiss, Péter T.; Baranyai, András The Journal of Chemical Physics, Vol. 141, Issue 11 https://doi.org/10.1063/1.4895129	journal	September 2014
Molecular simulation of thermodynamic and transport properties for the H ₂ O+NaCl system Orozco, Gustavo A.; Moultos, Othonas A.; Jiang, Hao The Journal of Chemical Physics, Vol. 141, Issue 23 https://doi.org/10.1063/1.4903928	journal	December 2014
Mean ionic activity coefficients in aqueous NaCl solutions from molecular dynamics simulations Mester, Zoltan; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 142, Issue 4 https://doi.org/10.1063/1.4906320	journal	January 2015
Temperature-dependent solubilities and mean ionic activity coefficients of alkali halides in water from molecular dynamics simulations Mester, Zoltan; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 143, Issue 4 https://doi.org/10.1063/1.4926840	journal	July 2015
Seeding approach to crystal nucleation Espinosa, Jorge R.; Vega, Carlos; Valeriani, Chantal The Journal of Chemical Physics, Vol. 144, Issue 3 https://doi.org/10.1063/1.4939641	journal	January 2016
Solvent activity in electrolyte solutions from molecular simulation of the osmotic pressure Kohns, Maximilian; Reiser, Steffen; Horsch, Martin The Journal of Chemical Physics, Vol. 144, Issue 8 https://doi.org/10.1063/1.4942500	journal	February 2016
Consensus on the solubility of NaCl in water from computer simulations using the chemical potential route Benavides, A. L.; Aragones, J. L.; Vega, C. The Journal of Chemical Physics, Vol. 144, Issue 12 https://doi.org/10.1063/1.4943780	journal	March 2016
Note: Activity coefficients and solubilities for the NaCl/ϵ force field Jiang, Hao; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 145, Issue 4 https://doi.org/10.1063/1.4959789	journal	July 2016
On the calculation of solubilities via direct coexistence simulations: Investigation of NaCl aqueous solutions and Lennard-Jones binary mixtures Espinosa, J. R.; Young, J. M.; Jiang, H. The Journal of Chemical Physics, Vol. 145, Issue 15 https://doi.org/10.1063/1.4964725	journal	October 2016
System-size effects in ionic fluids under periodic boundary conditions Thompson, Jeff P.; Sanchez, Isaac C. The Journal of Chemical Physics, Vol. 145, Issue 21 https://doi.org/10.1063/1.4968040	journal	December 2016
Solubility of NaCl in water and its melting point by molecular dynamics in the slab geometry and a new BK3-compatible force field Kolafa, Jiří The Journal of Chemical Physics, Vol. 145, Issue 20 https://doi.org/10.1063/1.4968045	journal	November 2016
Computational methodology for solubility prediction: Application to the sparingly soluble solutes Li, Lunna; Totton, Tim; Frenkel, Daan The Journal of Chemical Physics, Vol. 146, Issue 21 https://doi.org/10.1063/1.4983754	journal	June 2017
A potential model for sodium chloride solutions based on the TIP4P/2005 water model Benavides, A. L.; Portillo, M. A.; Chamorro, V. C. The Journal of Chemical Physics, Vol. 147, Issue 10 https://doi.org/10.1063/1.5001190	journal	September 2017
Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering Martinek, Tomas; Duboué-Dijon, Elise; Timr, Štěpán The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5006779	journal	June 2018
Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions Jiang, Hao; Haji-Akbari, Amir; Debenedetti, Pablo G. The Journal of Chemical Physics, Vol. 148, Issue 4 https://doi.org/10.1063/1.5016554	journal	January 2018
NaCl nucleation from brine in seeded simulations: Sources of uncertainty in rate estimates Zimmermann, Nils. E. R.; Vorselaars, Bart; Espinosa, Jorge R. The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5024009	journal	June 2018
Chemical potentials of alkaline earth metal halide aqueous electrolytes and solubility of their hydrates by molecular simulation: Application to CaCl ₂ , antarcticite, and sinjarite Moučka, Filip; Kolafa, Jiří; Lísal, Martin The Journal of Chemical Physics, Vol. 148, Issue 22 https://doi.org/10.1063/1.5024212	journal	June 2018
Computational methodology for solubility prediction: Application to sparingly soluble organic/inorganic materials Li, Lunna; Totton, Tim; Frenkel, Daan The Journal of Chemical Physics, Vol. 149, Issue 5 https://doi.org/10.1063/1.5040366	journal	August 2018
Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field Jiang, Hao; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 149, Issue 14 https://doi.org/10.1063/1.5053652	journal	October 2018
Nucleation in aqueous NaCl solutions shifts from 1-step to 2-step mechanism on crossing the spinodal Jiang, Hao; Debenedetti, Pablo G.; Panagiotopoulos, Athanassios Z. The Journal of Chemical Physics, Vol. 150, Issue 12 https://doi.org/10.1063/1.5084248	journal	March 2019
A force field of Li ⁺ , Na ⁺ , K ⁺ , Mg ²⁺ , Ca ²⁺ , Cl ⁻ , and SO42− in aqueous solution based on the TIP4P/2005 water model and scaled charges for the ions Zeron, I. M.; Abascal, J. L. F.; Vega, C. The Journal of Chemical Physics, Vol. 151, Issue 13 https://doi.org/10.1063/1.5121392	journal	October 2019
On the transferability of ion parameters to the TIP4P/2005 water model using molecular dynamics simulations Döpke, Max F.; Moultos, Othonas A.; Hartkamp, Remco The Journal of Chemical Physics, Vol. 152, Issue 2 https://doi.org/10.1063/1.5124448	journal	January 2020
Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook Hussain, Sarwar; Haji-Akbari, Amir The Journal of Chemical Physics, Vol. 152, Issue 6 https://doi.org/10.1063/1.5127780	journal	February 2020
Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces Joswiak, Mark N.; Doherty, Michael F.; Peters, Baron Proceedings of the National Academy of Sciences, Vol. 115, Issue 4 https://doi.org/10.1073/pnas.1713452115	journal	January 2018
Escaping free-energy minima Laio, A.; Parrinello, M. Proceedings of the National Academy of Sciences, Vol. 99, Issue 20 https://doi.org/10.1073/pnas.202427399	journal	September 2002
Recent progress in molecular simulation of aqueous electrolytes: force fields, chemical potentials and solubility Nezbeda, Ivo; Moučka, Filip; Smith, William R. Molecular Physics, Vol. 114, Issue 11 https://doi.org/10.1080/00268976.2016.1165296	journal	March 2016
Dynamic properties of aqueous electrolyte solutions from non-polarisable, polarisable, and scaled-charge models Yue, Shuwen; Panagiotopoulos, Athanassios Z. Molecular Physics, Vol. 117, Issue 23-24 https://doi.org/10.1080/00268976.2019.1645901	journal	August 2019
Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble Panagiotopoulos, Athanassios Z. Molecular Physics, Vol. 61, Issue 4 https://doi.org/10.1080/00268978700101491	journal	July 1987
Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria Panagiotopoulos, A. Z.; Quirke, N.; Stapleton, M. Molecular Physics, Vol. 63, Issue 4 https://doi.org/10.1080/00268978800100361	journal	March 1988
Simulation of Electrostatic Systems in Periodic Boundary Conditions. I. Lattice Sums and Dielectric Constants de Leeuw, S. W.; Perram, J. W.; Smith, E. R. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 373, Issue 1752 https://doi.org/10.1098/rspa.1980.0135	journal	October 1980
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces Behler, Jörg; Parrinello, Michele Physical Review Letters, Vol. 98, Issue 14 https://doi.org/10.1103/PhysRevLett.98.146401	journal	April 2007
Deep Potential: A General Representation of a Many-Body Potential Energy Surface Han, Jiequn; Zhang, Linfeng; Car, Roberto Communications in Computational Physics, Vol. 23, Issue 3 https://doi.org/10.4208/cicp.OA-2017-0213	journal	January 2018

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