Thermodynamic approach in Chemical Complex Systems

1. Jacques Rieumont, R. Quintana & Phys.-Chem. Dept. Fac. of Chemistry, Havana University nieto@fq.uh.cu José M. Nieto Villar Thermodynamic approach in Chemical Complex Systems

2. Outline • The thermodynamic background. • The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism. • The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions.

3. 1. Thermodynamic background

4. 1.Thermodynamic background

5. 1.Thermodynamic background

6. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

7. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism A sensitivity technique was applied to the to GTF mechanism given a subset of 42 reaction steps and 22 components that still reproduce the oscillating behavior of the original model. We are concerned here with the question of the entropy production rate of each reaction steps as a sensitivity tool to discriminate the most important steps of a mechanism.

8. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

9. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

10. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

11. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

13. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

14. 2. The rate of entropy production as a discriminate function of the most important steps of chemical complex mechanism

15. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

16. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions From the thermodynamic point of view, Prigogine demonstrated that in the linear region, the rate of entropy production is a Lyapunov function. A rigorous treatment, in connection with the global stability of the stationary states in the linear region, was developed parallelly by Katchalsky. Far from the thermodynamic equilibrium, the global stability in the non-linear region, for example in the chemical reactions, is a topic that has not been resolved yet.

17. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

18. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

19. 3. The rate of a entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

20. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

21. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

22. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

23. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

24. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

25. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

26. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

27. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions

28. 3. The rate of entropy production as a Lyapunov function in oscillating and chaotic chemical reactions