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Dynamic Cross Correlations in Molten Salts and Soft-Sphere Binary Liquid Mixtures. A Molecular Dynamics Study

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Molecular Liquids: New Perspectives in Physics and Chemistry

Part of the book series: NATO ASI Series ((ASIC,volume 379))

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Abstract

Self and distinct (or cross) time correlation functions and related diffusion coefficients of different binary liquid mixtures are studied by molecular dynamics simulation. Two kind of molten salts are considered, namely NaCl as representative of alkali halides and CuCl as representative of 1:1 superionic salts. The soft-sphere binary liquid mixtures that result when the Coulomb interaction between the ions is removed are also studied.

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References

  1. Friedman,H.L. and Mills,R. (1981) “Velocity cross correlations in binary mixtures of simple fluids”, J. Solution Chem. 10, 395.

    Article  CAS  Google Scholar 

  2. Friedman,H.L. (1985) A Course in Statiscal Mechanics (Chap. 11), Prentice-Hall, New Jersey.

    Google Scholar 

  3. Friedman,H.L. and Mills,R. (1986) “Hydrodynamic approximation for distinct diffusion coefficients”, J. Solution Chem. 15, 69.

    Article  CAS  Google Scholar 

  4. Zhong,E.C. and Friedman,H. L. (1987) “Limiting law for distinct diffusion coefficients in ionic solutions”, J. Solution Chem. 16, 337.

    Article  CAS  Google Scholar 

  5. Easteal,A.J., Woolf,L.A. and Mills,R. (1987) “Velocity cross correlation coefficients for the system acetonitrile-water at 278 K and 298 K”, Z. Phys. Chem. NF. 155, 69.

    Article  CAS  Google Scholar 

  6. Wood,M. D. and Friedman, H. L. (1987) “Brownian dynamics simulation of models for aqueous 1M NaCl arid 1/2M CuSO4 ”, Z. Phys. Chem. NF. 155,121.

    Article  CAS  Google Scholar 

  7. Zhong,E. C. and Friedman,H.L. (1988) “Self diffusion and distinct diffussion of ions in solution”, J. Phys. Chem. 92, 1695.

    Article  Google Scholar 

  8. Friedman,H.L. , Raineri,F.O. and Wood,M.D. (1989) “Distinct diffusion coefficients, probes of ion-ion interactions”, Chem. Scripta 29A, 49.

    CAS  Google Scholar 

  9. Raineri,F.O. and Friedman,H. L. (1989) “The role of reference frames in the molecular theory of diffusive transport in solutions”, J. Chem. Phys. 91, 5633.

    Article  CAS  Google Scholar 

  10. Raineri,F.O. and Friedman, H. L. (1989) “Velocity correlations in the molecular dynamics ensemble: Computation of the distinct diffusion coefficients”, J. Chem. Phys. 91, 5641.

    Google Scholar 

  11. van den Berg,H.P. and Hoheisel,C. (1990) “Distinct and self-terms of the mass-current correlation functions of binary atomic liquids”, Phys. Rev. A 42, 2090

    Article  Google Scholar 

  12. van den Berg,H.P. and Hoheisel,C. (1990) “Dynamic cross correlations in isotopic two component liquids: Molecular-dynamics calculation results compared with predictions of kinetic theory”, Phys. Rev. A 42, 3368.

    Article  Google Scholar 

  13. Padró,J.A., Trullàs,J. and Sesé,G. (1991) “Computer simulation study of the dynamic cross-correlations in liquids”, Mol. Phys. 72, 1035.

    Article  Google Scholar 

  14. Trullàs,J. and Padró,J.A. “Dynamic cross correlations in copper halide melts”, (to be published)

    Google Scholar 

  15. Stafford,A.J., Silbert,M., Trullàs,J. and Giró,A. (1990) “Potentials and correlation functions for copper halide and silver iodide melts: I. Static correlations”, J. Phys: Condensed Matter 2, 6631.

    Article  CAS  Google Scholar 

  16. Trullàs,J., Giró,A. and Silbert,M. (1990) “Potentials and correlation functions for copper halide and silver iodide melts: II. Time correlation functions and ionic transport properties”, J. Phys: Condensed Matter 2, 6643.

    Article  Google Scholar 

  17. Trullàs,J., Giró,A., Padró,J.A. and Silbert,M. (1991) “Charge ordering and size effects in sodium chloride and copper chloride melts. A computer simulation study”, Physica A 171, 384.

    Article  Google Scholar 

  18. Raineri,F.O. and Timmermenn,E. 0. (1986) “Velocity correlation functions in different reference frames”, J. Chem. Faraday. Trans. II 82, 1339.

    Article  CAS  Google Scholar 

  19. Woodcock,L.V. and Singer, K. (1971) “Thermodynamic and structural properties of liquid ionic salts obtained by Monte Carlo computation”,Trans. Faraday Soc. 67, 12.

    Article  CAS  Google Scholar 

  20. Fumi,F.G. and Tosi,M.P. (1964) “Ionic sizes and Born repulsive parameters in NaCl-type alkali halides” , J. Phys. Chem. Solids 25, 31.

    Article  CAS  Google Scholar 

  21. Sangster,M.J.L. and Dixon,M. (1976) “Interionic potentials in alkali halides and their use in simulations of molten salts”, Adv.Phys. 25, 247.

    Article  CAS  Google Scholar 

  22. Parrinello,M. Rahman,A. and Vashishta,P. (1983) “Structural transitions in superionic conductors”, Phys. Rev. Lett. 50, 1073. (and references therein).

    Article  CAS  Google Scholar 

  23. Hansen,J.P. and McDonald, I.R. (1986) Theory of simple liquids.2nd ed (Chap. 10), Academic Press, London.

    Google Scholar 

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© 1992 Springer Science+Business Media Dordrecht

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Trullàs, J., Padró, J.A. (1992). Dynamic Cross Correlations in Molten Salts and Soft-Sphere Binary Liquid Mixtures. A Molecular Dynamics Study. In: Teixeira-Dias, J.J.C. (eds) Molecular Liquids: New Perspectives in Physics and Chemistry. NATO ASI Series, vol 379. Springer, Dordrecht. https://doi.org/10.1007/978-94-011-2832-2_22

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  • DOI: https://doi.org/10.1007/978-94-011-2832-2_22

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-5258-0

  • Online ISBN: 978-94-011-2832-2

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