Application of molecular dynamics computations to the conformal ionic solution theory: Thermodynamics of binary molten salt mixtures

@article{Saboungi1976ApplicationOM,
  title={Application of molecular dynamics computations to the conformal ionic solution theory: Thermodynamics of binary molten salt mixtures},
  author={M. Saboungi and A. Rahman},
  journal={Journal of Chemical Physics},
  year={1976},
  volume={65},
  pages={2393-2399}
}
  • M. Saboungi, A. Rahman
  • Published 1976
  • Chemistry
  • Journal of Chemical Physics
  • An evaluation of the coefficient a (T,V) as defined in the equation for the excess Helmholtz free energy of mixing of binary solutions, ΔAmE=a (T,V)(λi−λj)2XiXj +..., derived from the conformal ionic solution theory is presented. This coefficient is shown to be negative and proportional to a fluctuation energy. The sign agrees with experimental calorimetric data of binary molten salt mixtures. A molecular dynamics computation of a (T,V) was made to compare theory and experiments. The calculated… CONTINUE READING
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