"Reduction of detailed schemes for chemical transformations of formaldehyde and hydrogen oxidation reactions based on a sensitivity analysis of a mathematical model"
Nurislamova L.F. and Gubaydullin I.M.

Computer simulation plays an important role in the understanding of complex chemical reactions. The quality of simulation depends on the choice of chemical reaction schemes. Detailed kinetic schemes include tens of substances and hundreds of stages and are important for a complete and accurate description of processes in a wide range of temperatures and conditions. However, the use of such kinetic schemes requires significant computational cost. The reaction kinetics can be described using a much smaller number of stages without worsening the quality of simulation in a desired range of reaction conditions. In this paper an approach to simplify a mathematical model of chemical reactions by reducing the number of stages and substances is proposed on the basis of a sensitivity analysis of an objective function to changes in model parameters. The results of simulation are compared in the case of using a number of reduced and detailed schemes for formaldehyde and hydrogen oxidation reactions.

Keywords: sensitivity analysis, mathematical model of reaction, formaldehyde oxidation reaction, hydrogen oxidation reaction, reduction of chemical reaction mechanisms.

  • Nurislamova L.F. – Institute of Petrochemistry and Catalysis, Russian Academy of Sciences; prospekt Oktyabrya 141, Ufa, 450075, Russia; Graduate Student, e-mail: Nurislamova_LF@mail.ru
  • Gubaydullin I.M. – Institute of Petrochemistry and Catalysis, Russian Academy of Sciences; prospekt Oktyabrya 141, Ufa, 450075, Russia; Dr. Sci., Senior Scientist, e-mail: IrekMars@mail.ru