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Soret and mass diffusion measurements and molecular dynamics simulations of n-pentane-n-decane mixtures

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Leppla,  C.
MPI for Polymer Research, Max Planck Society;

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Wiegand,  Simone
MPI for Polymer Research, Max Planck Society;

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Citation

Perronace, A., Leppla, C., Leroy, F., Rousseau, B., & Wiegand, S. (2002). Soret and mass diffusion measurements and molecular dynamics simulations of n-pentane-n-decane mixtures. Journal of Chemical Physics, 116(9), 3718-3729.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-6671-7
Abstract
Soret coefficients and mass diffusion coefficients of three states of the n-pentane-n-decane mixture have been measured by thermal diffusion forced Rayleigh scattering (TDFRS) and are compared with molecular dynamics simulations values. Both equilibrium (EMD), synthetic (S-NEMD), and boundary driven (BD- NEMD) nonequilibrium techniques have been applied to compute the phenomenological and the transport coefficients relevant to the Soret effect. It is found that statistical error on cross- coefficients using equilibrium and dynamical S-NEMD is too high to enable any comparison with experiments, whereas stationary S-NEMD and BD-NEMD methods have statistical error less than approximate to35%. S-NEMD simulations have been carried out in the center-of-mass reference frame and the resulting transport coefficients transformed to the center-of-volume frame of reference. The mass diffusion coefficients are sensibly affected by this transformation and show the same weight fraction dependence as the experimental value, although a difference of roughly a factor of 1.4 is found. The Soret coefficients are, as expected, unaffected by the frame of reference transformation and a good agreement between experiment and simulations is found. (C) 2002 American Institute of Physics.