Molecular dynamics simulations and thermodynamic modeling of NaCl-KCl-ZnCl2 ternary system

Venkateswara Rao Manga, Stefan Bringuier, Joshua Paul, Saivenkataraman Jayaraman, Pierre Lucas, Pierre A Deymier, Krishna Muralidharan

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The NaCl-KCl-ZnCl2 ternary system is examined and modeled using the CALPHAD methodology in conjunction with molecular dynamics (MD) simulations. In particular, MD simulations are used for calculating liquid enthalpies of mixing as a function of composition for the ternary and its binary sub-systems. In addition, key structural features are obtained from MD that is then used for informing the employed two-sublattice ionic liquid model (Na+1, K+1: Cl-1, ZnCl2), which describes the ternary liquid phase. The structure of the simulated liquid systems show that Zn +2 cations primarily exhibit 4-fold coordination in addition to a smaller percentage of 5-fold followed by 3-fold coordination; in contrast, the coordination of both Na+ and K+ cations are distributed between 2- and 4-fold states. The optimized self-consistent thermodynamic model parameters show good agreement with MD data obtained in this work and available experimental literature data.

Original languageEnglish (US)
Pages (from-to)176-183
Number of pages8
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume46
DOIs
StatePublished - 2014

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Ternary systems
Molecular dynamics
Thermodynamics
Computer simulation
Cations
Liquids
Positive ions
Ionic Liquids
Ionic liquids
Enthalpy
Chemical analysis

Keywords

  • CALPHAD
  • Enthalpies of mixing
  • Molecular dynamics
  • Thermodynamic modeling

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications

Cite this

Molecular dynamics simulations and thermodynamic modeling of NaCl-KCl-ZnCl2 ternary system. / Manga, Venkateswara Rao; Bringuier, Stefan; Paul, Joshua; Jayaraman, Saivenkataraman; Lucas, Pierre; Deymier, Pierre A; Muralidharan, Krishna.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 46, 2014, p. 176-183.

Research output: Contribution to journalArticle

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AU - Paul, Joshua

AU - Jayaraman, Saivenkataraman

AU - Lucas, Pierre

AU - Deymier, Pierre A

AU - Muralidharan, Krishna

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AB - The NaCl-KCl-ZnCl2 ternary system is examined and modeled using the CALPHAD methodology in conjunction with molecular dynamics (MD) simulations. In particular, MD simulations are used for calculating liquid enthalpies of mixing as a function of composition for the ternary and its binary sub-systems. In addition, key structural features are obtained from MD that is then used for informing the employed two-sublattice ionic liquid model (Na+1, K+1: Cl-1, ZnCl2), which describes the ternary liquid phase. The structure of the simulated liquid systems show that Zn +2 cations primarily exhibit 4-fold coordination in addition to a smaller percentage of 5-fold followed by 3-fold coordination; in contrast, the coordination of both Na+ and K+ cations are distributed between 2- and 4-fold states. The optimized self-consistent thermodynamic model parameters show good agreement with MD data obtained in this work and available experimental literature data.

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