Jump to main content
Jump to site search

Issue 8, 2007
Previous Article Next Article

Transport properties of 2F ⇄ F2 in a temperature gradient as studied by molecular dynamics simulations

Author affiliations

Abstract

We calculate transport properties of a reacting mixture of F and F2 from results of non-equilibrium molecular dynamics simulations. The reaction investigated is controlled by thermal diffusion and is close to local chemical equilibrium. The simulations show that a formulation of the transport problem in terms of classical non-equilibrium thermodynamics theory is sound. The chemical reaction has a large effect on the magnitude and temperature dependence of the thermal conductivity and the interdiffusion coefficient. The increase in the thermal conductivity in the presence of the chemical reaction, can be understood as a response to an imposed temperature gradient, which reduces the entropy production. The heat of transfer for the Soret stationary state was more than 100 kJ mol−1, meaning that the Dufour and Soret effects are non-negligible in reacting mixtures. This sheds new light on the transport properties of reacting mixtures.

Graphical abstract: Transport properties of 2F ⇄ F2 in a temperature gradient as studied by molecular dynamics simulations

Back to tab navigation

Publication details

The article was received on 05 Oct 2006, accepted on 30 Nov 2006 and first published on 05 Jan 2007


Article type: Paper
DOI: 10.1039/B614530B
Citation: Phys. Chem. Chem. Phys., 2007,9, 969-981
  •   Request permissions

    Transport properties of 2F ⇄ F2 in a temperature gradient as studied by molecular dynamics simulations

    J. Xu, S. Kjelstrup, D. Bedeaux and J. Simon, Phys. Chem. Chem. Phys., 2007, 9, 969
    DOI: 10.1039/B614530B

Search articles by author

Spotlight

Advertisements