Comptes Rendus
no. 5
Nonisothermal diffusion–reaction with nonlinear Kramers kinetics
José M. Ortiz de Zárate1  ; Dick Bedeaux2, 3  ; Ignacio Pagonabarraga4  ; Jan V. Sengers5  ; Signe Kjelstrup2, 3
1 Departamento de Física Aplicada I, Universidad Complutense, 28040 Madrid, Spain
2 Department of Chemistry, Norwegian University of Science and Technology, Trondheim 7491, Norway
3 Department of Process & Energy, Technical University Delft, 2628CA Delft, The Netherlands
4 Departamento de Física Fonamental, Universitat de Barcelona, 08028 Barcelona, Spain
5 Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA
Comptes Rendus. Mécanique, Volume 339 (2011) no. 5, pp. 287-291.

Recently, we have started to develop mesoscopic nonequilibrium thermodynamics for a reaction far from equilibrium in the presence of a temperature gradient, so that the interplay between the chemical reaction, diffusion and thermal diffusion can be described within the same theoretical framework. In this article we show that the spatial symmetry properties of the deterministic solution, which were so characteristic for conditions close to equilibrium, are no longer valid far from equilibrium. This is expected to have some conceptual consequences for the spatial spectrum of the fluctuations of temperature and concentrations around their local equilibrium values.

Publié le :
DOI : 10.1016/j.crme.2011.03.003
Mots clés : Mesoscopic nonequilibrium thermodynamics, Nonisothermal chemical reactions, Soret effect, Temperature profiles, Flux profiles, Thermal diffusion
José M. Ortiz de Zárate 1 ; Dick Bedeaux 2, 3 ; Ignacio Pagonabarraga 4 ; Jan V. Sengers 5 ; Signe Kjelstrup 2, 3

1 Departamento de Física Aplicada I, Universidad Complutense, 28040 Madrid, Spain
2 Department of Chemistry, Norwegian University of Science and Technology, Trondheim 7491, Norway
3 Department of Process & Energy, Technical University Delft, 2628CA Delft, The Netherlands
4 Departamento de Física Fonamental, Universitat de Barcelona, 08028 Barcelona, Spain
5 Institute for Physical Science and Technology, University of Maryland, College Park, MD 20742, USA 
@article{CRMECA_2011__339_5_287_0,
     author = {Jos\'e M. Ortiz de Z\'arate and Dick Bedeaux and Ignacio Pagonabarraga and Jan V. Sengers and Signe Kjelstrup},
     title = {Nonisothermal diffusion{\textendash}reaction with nonlinear {Kramers} kinetics},
     journal = {Comptes Rendus. M\'ecanique},
     pages = {287--291},
     publisher = {Elsevier},
     volume = {339},
     number = {5},
     year = {2011},
     doi = {10.1016/j.crme.2011.03.003},
     language = {en},
}
TY  - JOUR
AU  - José M. Ortiz de Zárate
AU  - Dick Bedeaux
AU  - Ignacio Pagonabarraga
AU  - Jan V. Sengers
AU  - Signe Kjelstrup
TI  - Nonisothermal diffusion–reaction with nonlinear Kramers kinetics
JO  - Comptes Rendus. Mécanique
PY  - 2011
SP  - 287
EP  - 291
VL  - 339
IS  - 5
PB  - Elsevier
DO  - 10.1016/j.crme.2011.03.003
LA  - en
ID  - CRMECA_2011__339_5_287_0
ER  - 
%0 Journal Article
%A José M. Ortiz de Zárate
%A Dick Bedeaux
%A Ignacio Pagonabarraga
%A Jan V. Sengers
%A Signe Kjelstrup
%T Nonisothermal diffusion–reaction with nonlinear Kramers kinetics
%J Comptes Rendus. Mécanique
%D 2011
%P 287-291
%V 339
%N 5
%I Elsevier
%R 10.1016/j.crme.2011.03.003
%G en
%F CRMECA_2011__339_5_287_0
José M. Ortiz de Zárate; Dick Bedeaux; Ignacio Pagonabarraga; Jan V. Sengers; Signe Kjelstrup. Nonisothermal diffusion–reaction with nonlinear Kramers kinetics. Comptes Rendus. Mécanique, Volume 339 (2011) no. 5, pp. 287-291. doi : 10.1016/j.crme.2011.03.003. https://comptes-rendus.academie-sciences.fr/mecanique/articles/10.1016/j.crme.2011.03.003/

[1] J. Xu; S. Kjelstrup; D. Bedeaux; J.-M. Simon Transport properties of 2F=F2 in a temperature gradient as studied by molecular dynamics simulations, Phys. Chem. Chem. Phys., Volume 9 (2007), pp. 969-981

[2] S.R. de Groot; P. Mazur Non-Equilibrium Thermodynamics, Dover, London, 1985

[3] J.M. Ortiz de Zárate; J.V. Sengers; D. Bedeaux; S. Kjelstrup Concentration fluctuations in non-isothermal reaction–diffusion systems, J. Chem. Phys., Volume 127 (2007) no. 1–15, p. 034501

[4] M.L. Anderson; R.K. Boyd Nonequilibrium thermodynamics in chemical kinetics, Can. J. Chem., Volume 49 (1971), pp. 1001-1007

[5] M. Gitterman Hydrodynamics of reactive systems: Chemical reactions near the critical points, Physica A, Volume 388 (2009), pp. 1046-1056

[6] H.A. Kramers Brownian motion in a field of force and the diffusion model of chemical reactions, Physica, Volume 7 (1940), pp. 284-304

[7] D. Bedeaux; I. Pagonabarraga; J.M. Ortiz de Zárate; J.V. Sengers; S. Kjelstrup Mesoscopic non-equilibrium thermodynamics of non-isothermal reaction–diffusion, Phys. Chem. Chem. Phys., Volume 12 (2010), pp. 12780-12793

[8] D. Reguera; J.M. Rubí Kinetic equations for diffusion in the presence of entropic barriers, Phys. Rev. E, Volume 64 (2001) no. 1–8, p. 061106

[9] S. Kjelstrup; D. Barragan; D. Bedeaux Transport coefficients for heat and ion transport in Ca2+-ATPase isoforms, Biophys. J., Volume 96 (2009), pp. 4376-4386

[10] D. Reguera; J.M. Rubi; J.G.M. Vilar The mesoscopic dynamics of thermodynamic systems, J. Phys. Chem. B, Volume 109 (2005), pp. 21502-21515

[11] I. Pagonabarraga; A. Pérez-Madrid; J.M. Rubí Fluctuating hydrodynamics approach to chemical reactions, Physica A, Volume 237 (1997), pp. 205-219

[12] C.W. Gardiner Handbook of Stochastic Methods, Springer, Berlin, 1985

[13] N.G. van Kampen Stochastic Processes in Physics and Chemistry, North-Holland, Amsterdam, 1982

[14] J.M. Ortiz de Zárate; J.V. Sengers Nonequilibrium Fluctuations in Fluids and Fluid Mixtures, Elsevier, Amsterdam, 2006

Cité par Sources :

Commentaires - Politique

Ces articles pourraient vous intéresser

Fluctuating hydrodynamics and concentration fluctuations in ternary mixtures

José M. Ortiz de Zárate; Jorge Luis Hita; Jan V. Sengers

C. R. Méca (2013)