Description of intra-diffusion in liquid mixtures

  title={Description of intra-diffusion in liquid mixtures},
  author={Tatjana Merzliak and Irene Bartusseck and Siegfried Stapf and Mihai Adrian Voda and Bernhard Bl{\"u}mich and Andreas Pfennig},
Employing a previously derived model to describe intra-diffusion coefficients in liquid mixtures based on molecular simulations of spherical Lennard–Jones particles [T. Merzliak, A. Pfennig, Mol. Simul. 30 (7) (2004) 459–468], an improved set of coefficients was obtained from optimized molecular dynamics simulations. In these simulations, the thermodynamic states were planned with the help of optimal experimental design, which allows to reduce the number of simulations necessary for significant… CONTINUE READING


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