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Two models for calculation of intra-diffusion coefficients of homogeneous spherical liquid Lennard–Jones (LJ) molecules including mixtures with one self-associating component are proposed. We have chosen the model proposed in [T. Merzliak, A. Pfennig, Mol. Simul. 30(7) (2004) 459–468] suggested for calculation of intra-diffusion coefficients in liquid LJ mixtures, as starting point for deriving the...
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...
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