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Issue 39, 2010
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Mesoscopic non-equilibrium thermodynamics of non-isothermal reaction-diffusion

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Abstract

We show how the law of mass action can be derived from a thermodynamic basis, in the presence of temperature gradients, chemical potential gradients and hydrodynamic flow. The solution gives the law of mass action for the forward and the reverse contributions to the net chemical reaction. In addition we derive the fluctuation–dissipation theorem for the fluctuating contributions to the reaction rate, heat flux and mass fluxes. All these results arise without any other assumptions than those which are common in mesoscopic non-equilibrium thermodynamics; namely quasi-stationary transport across a high activation energy barrier, and local equilibrium along the reaction coordinate. Arrhenius-type behaviour of the kinetic coefficients is recovered. The thermal conductivity, Soret coefficient and diffusivity are significantly influenced by the presence of a chemical reaction. We thus demonstrate how chemical reactions can be fully reconciled with non-equilibrium thermodynamics.

Graphical abstract: Mesoscopic non-equilibrium thermodynamics of non-isothermal reaction-diffusion

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Publication details

The article was received on 20 Apr 2010, accepted on 16 Jun 2010 and first published on 27 Aug 2010


Article type: Paper
DOI: 10.1039/C0CP00289E
Citation: Phys. Chem. Chem. Phys., 2010,12, 12780-12793
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    Mesoscopic non-equilibrium thermodynamics of non-isothermal reaction-diffusion

    D. Bedeaux, I. Pagonabarraga, J. M. Ortiz de Zárate, J. V. Sengers and S. Kjelstrup, Phys. Chem. Chem. Phys., 2010, 12, 12780
    DOI: 10.1039/C0CP00289E

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