Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system

Orozco, Gustavo A.; Moultos, Othonas A.; Jiang, Hao; Economou, Ioannis G.; Panagiotopoulos, Athanassios Z.

doi:10.1063/1.4903928

Title: Molecular simulation of thermodynamic and transport properties for the H ₂ O+NaCl system

Authors:

Orozco, Gustavo A. ^[1]; Moultos, Othonas A. ^[2]; Jiang, Hao ^[1];

^[2]; Panagiotopoulos, Athanassios Z. ^[1]

Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544, USA
Chemical Engineering Program, Texas A&,M University at Qatar, P.O. Box 23874, Doha, Qatar

Publication Date:: Sun Dec 21 00:00:00 EST 2014

Sponsoring Org.:: USDOE

OSTI Identifier:: 1226625

Grant/Contract Number:: SC0002128

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 141 Journal Issue: 23; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Orozco, Gustavo A., Moultos, Othonas A., Jiang, Hao, Economou, Ioannis G., and Panagiotopoulos, Athanassios Z. Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system.  United States: N. p., 2014. 
Web.  doi:10.1063/1.4903928.

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                    Orozco, Gustavo A., Moultos, Othonas A., Jiang, Hao, Economou, Ioannis G., & Panagiotopoulos, Athanassios Z. Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system.  United States.  https://doi.org/10.1063/1.4903928

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                    Orozco, Gustavo A., Moultos, Othonas A., Jiang, Hao, Economou, Ioannis G., and Panagiotopoulos, Athanassios Z. Sun .  
"Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system".  United States.  https://doi.org/10.1063/1.4903928.

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@article{osti_1226625,

  title        = {Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system},

  author       = {Orozco, Gustavo A. and Moultos, Othonas A. and Jiang, Hao and Economou, Ioannis G. and Panagiotopoulos, Athanassios Z.},

  abstractNote = {},

  doi          = {10.1063/1.4903928},

  journal      = {Journal of Chemical Physics},

  number       = 23,

  volume       = 141,

  place        = {United States},

  year         = {Sun Dec 21 00:00:00 EST 2014},

  month        = {Sun Dec 21 00:00:00 EST 2014}

}

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Title: Molecular simulation of thermodynamic and transport properties for the H 2 O+NaCl system

Citation Formats

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SAFT-VRE: Phase Behavior of Electrolyte Solutions with the Statistical Associating Fluid Theory for Potentials of Variable Range journal, November 1999

A systematic development of a polarizable potential of water journal, May 2013

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Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions journal, February 1984

Surface tension of the most popular models of water by using the test-area simulation method journal, April 2007

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

Effect of flexibility on surface tension and coexisting densities of water journal, May 2008

Computer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions journal, February 1993

GROMACS: A message-passing parallel molecular dynamics implementation journal, September 1995

Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems journal, June 1993

Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field journal, January 2010

Molecular dynamics with coupling to an external bath journal, October 1984

First-Principles Calculation of Transport Coefficients journal, December 1998

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

Gibbs ensemble simulation of mixed solvent electrolyte solutions journal, July 1993

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Title: Molecular simulation of thermodynamic and transport properties for the H ₂ O+NaCl system

Optimization of Intermolecular Potential Parameters for the CO ₂ /H ₂ O Mixture
journal, September 2014

SAFT-VRE: Phase Behavior of Electrolyte Solutions with the Statistical Associating Fluid Theory for Potentials of Variable Range
journal, November 1999

A systematic development of a polarizable potential of water
journal, May 2013

Computer simulation of aqueous Na-Cl electrolytes
journal, June 1994

Chemistry of salts in aqueous solutions: Applications, experiments, and theory
journal, April 2011

GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
journal, February 2008

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journal, March 1994

Prediction of the concentration dependence of the surface tension and density of salt solutions: atomistic simulations using Drude oscillator polarizable and nonpolarizable models
journal, January 2013

GROMACS 3.0: a package for molecular simulation and trajectory analysis
journal, August 2001

A method for the direct calculation of chemical potentials for dense chain systems
journal, August 1990

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995

Molecular Dynamics Simulations of Surface Tensions of Aqueous Electrolytic Solutions
journal, July 2004

A square-well equation of state for aqueous strong electrolyte solutions
journal, November 2009

Comparison of simple potential functions for simulating liquid water
journal, July 1983

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

The shear viscosity of rigid water models
journal, March 2010

A Fixed Point Charge Model for Water Optimized to the Vapor−Liquid Coexistence Properties
journal, September 1998

Interaction Models for Water in Relation to Protein Hydration
book, January 1981

Modeling aqueous electrolyte solutions. Part 2. Weak electrolytes
journal, May 2009

Surface Tensions in NaCl−Water−Air Systems from MD Simulations
journal, October 2007

Halide, Ammonium, and Alkali Metal Ion Parameters for Modeling Aqueous Solutions
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Modeling the [NTf ₂ ] Pyridinium Ionic Liquids Family and Their Mixtures with the Soft Statistical Associating Fluid Theory Equation of State
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Simulations of vapor-liquid phase equilibrium and interfacial tension in the CO ₂ -H ₂ O-NaCl system
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Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures
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Natural steric analysis: Ab initio van der Waals radii of atoms and ions
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Solubility of KF and NaCl in water by molecular simulation
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Concentration Effects in Aqueous NaCl Solutions. A Molecular Dynamics Simulation
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Energy component analysis for dilute aqueous solutions of lithium(1+), sodium(1+), fluoride(1-), and chloride(1-) ions
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Surface tension of the most popular models of water by using the test-area simulation method
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A molecular dynamics method for simulations in the canonical ensemble
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Multicomponent equations of state for electrolytes
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Water-Salt Phase Equilibria at Elevated Temperatures and Pressures: Model Development and Mixture Predictions
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Effect of flexibility on surface tension and coexisting densities of water
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Computer simulation of vapor-liquid equilibrium in mixed solvent electrolyte solutions
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GROMACS: A message-passing parallel molecular dynamics implementation
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Particle mesh Ewald: An N ⋅log( N ) method for Ewald sums in large systems
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Simulating Monovalent and Divalent Ions in Aqueous Solution Using a Drude Polarizable Force Field
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Molecular dynamics with coupling to an external bath
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First-Principles Calculation of Transport Coefficients
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Phase equilibria by simulation in the Gibbs ensemble: Alternative derivation, generalization and application to mixture and membrane equilibria
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Gibbs ensemble simulation of mixed solvent electrolyte solutions
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Molecular dynamics simulation of the effect of bond flexibility on the transport properties of water
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Equilibrium molecular dynamics calculation of the bulk viscosity of liquid water
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Calculation of the melting point of NaCl by molecular simulation
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Canonical dynamics: Equilibrium phase-space distributions
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Viscosity of NaCl Aqueous Solution under Supercritical Conditions: A Molecular Dynamics Simulation
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Na ⁺ –Cl ⁻ ion pair association in supercritical water
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Alkali halides in water: Ion–solvent correlations and ion–ion potentials of mean force at infinite dilution
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Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—I
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Thermodynamics of electrolytes. I. Theoretical basis and general equations
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Molecular force fields for aqueous electrolytes: SPC/E-compatible charged LJ sphere models and their limitations
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Ion hydration and structural properties of water in aqueous solutions at normal and supercooled conditions: a test of the structure making and breaking concept
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A transferable ab initio based force field for aqueous ions
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Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations
journal, July 2008

A smooth particle mesh Ewald method
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Application of Ewald summations to long-range dispersion forces
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The missing term in effective pair potentials
journal, November 1987