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

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.

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Perronace, A., Author
Leppla, C.1, Author           
Leroy, F., Author
Rousseau, B., Author
Wiegand, Simone1, Author           
Affiliations:
1MPI for Polymer Research, Max Planck Society, ou_1309545              

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 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.

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Language(s): eng - English
 Dates: 2002-03-01
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Type: No review
 Identifiers: eDoc: 28553
ISI: 000173888400023
Other: P-02-6
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Title: Journal of Chemical Physics
  Alternative Title : J. Chem. Phys.
Source Genre: Journal
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Pages: - Volume / Issue: 116 (9) Sequence Number: - Start / End Page: 3718 - 3729 Identifier: ISSN: 0021-9606