title: Transport properties of 2F <==> F2 in a temperature gradient as studied by molecular dynamics simulations.
abstract: We calculate transport properties of a reacting mixture of F and F(2) 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.
authors.affiliation: Department of Chemistry, Faculty of Natural Science and Technology, Norwegian University of Science and Technology, Trondheim, 7491, Norway.
authors.forename: Jing
authors.initials: J
authors.lastname: Xu
authors.forename: Signe
authors.initials: S
authors.lastname: Kjelstrup
authors.forename: Dick
authors.initials: D
authors.lastname: Bedeaux
authors.forename: Jean-Marc
authors.initials: JM
authors.lastname: Simon
mesh_terms: D003198:Computer Simulation; D004058:Diffusion; D005461:Fluorine / Q000737:chemistry*; D008956:Models, Chemical; D008968:Molecular Conformation; D013814:Thermal Conductivity; D013816:Thermodynamics
chemical_list: D005461:Fluorine