UDK: 544.431.2+519.688
2014. - V. 28. - N 1(150). - P. 30-33
Ivan Igorevich Mitrichev, Andrey Vyacheslavovich Zhensa, Eleonora Moiseevna Kol'tsova,
We report the software development for thermodynamically consistent microkinetic mechanism construction. We consider an example of improvement of thermodynamically inconsistent mechanism of NO+CO reaction on platinum to the high degree of consistency in respect of free energy change with simultaneous improvement of fit for experimental conversion data. The proposed approach could be used in new kinetic mechanisms construction with the use of literature data when reaction step parameters are totally or partially undefined.
First page of the article:
catalytic reaction computer simulation interaction of NO and CO microkinetic modeling thermodynamic consistency каталитическая реакция, взаимодействие NO и CO компьютерное моделирование микрокинетическое моделирование термодинамическая непротиворечивость