"Parallel constrained global optimization for mathematical modeling of chemical reaction kinetics"
Tikhonova M.V., Ryabov V.V., Spivak S.I., Gybaidullin I.M.

The application of constrained global optimization methods for solving inverse kinetic problems by reducing feasible domains is considered. The example of inhibited oxidation reaction for n-decane shows how the functional constraints can be used to take into account the correlation between physico-chemical values and the structural dependence between various reaction mechanisms. The parallel index method of constrained global optimization is used to solve the model identification problem. This method was previously successfully used for metal complex catalysis reactions in the unconstrained case.

Keywords: inverse kinetic problem, constrained global optimization, index method, rotated evolvents, parallel algorithms

Tikhonova M.V., e-mail: margarita.vl2011@gmail.com;   Ryabov V.V., e-mail: vasily.v.ryabov@gmail.com;   Spivak S.I., e-mail: s.spivak@bashnet.ru;   Gybaidullin I.M., e-mail: irekmars@mail.ru – Institute of Petrochemistry and Catalysis, Russian Academy of Sciences; prospekt Oktyabrya 141, Ufa, 450075, Russia;
Ryabov V.V., e-mail: vasily.v.ryabov@gmail.com – Lobachevsky State University of Nizhni Novgorod; prospect Gagarina 23, Nizhni Novgorod, 603950, Russia;
Spivak S.I., e-mail: s.spivak@bashnet.ru – Bashkir State University; ulitsa Validy 32., 450076, Ufa, Russia