IWNET12
IWNET12
Fluctuating hydrodynamics for chemically reacting mixtures
I. Pagonabarraga1, D. Bedeaux2, J. M. Ortiz de Zárate3, J. V. Sengers4, S.
Kjelstrup2
1 Departamento de Fisica Fonamental, Universitat de Barcelona, 08028 Barcelona, Spain
2 Department of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway
3 Departamento de Física Aplicada I, Universidad Complutense, 28040 Madrid, Spain
4 Institute for Physical Science and Technology, University of Maryland, College Park, Maryland 20742
Abstract
The thermodynamic study of chemical reactions and activated processes can be consistently formulated in
the framework of non-equilibrium thermodynamics. The non-linear character of chemical reactions requires a
detailed analysis of the kinetics associated to how reactants convert into products to recover the law of mass
action. To this end, one needs an enhanced variable space, which we wil describe making use of Mesoscopic Non-
Equilibrium Thermodynamics1. We will show that this description allows for a proper coupling between the
non-linear kinetics of activated processes and spatial diusion and convection and how termal uctuations can
be also consistently accounted for. We will discuss that chemical reactions aect thermal transport properties
such as the thermal conductivity or the Soret coe cient2, and will analyze how this approach recovers the
anomalous behavior of equal time correlations3 in a chemical reacting system subject to thermal gradients.
References
[1] D. Reguera, J. M. Rubi and J. M. G. Vilar, The Mesoscopic Dynamics of Thermodynamic Systems J. Phys.
Chem. B 109, 21502 (2005)
[2] D. Bedeaux, I. Pagonabarraga, J. M. Ortiz de Zárate, S. Kjelstrup and J. V. Sengers, Mesoscopic non-
equilibrium thermodynamics of non-isothermal reaction-diusion, Phys. Chem. Chem. Phys. 12, 12780
(2010)
[3] D. Bedeaux, J. M. Ortiz de Zárate, I. Pagonabarraga, J. V. Sengers and S. Kjelstrup, Concentration uc-
tuations in non-isothermal reaction-diusion systems. II. The nonlinear case, J. Chem. Phys. 135, 124516
(2011)
E-mail: ignacio@ffn.ub.es