Computer simulation of direct chemical kinetics tasks. (English) Zbl 1374.92171

Chernykh, I. G.; Stoyanovskaya, O. P.; Zasypkina, O. A.; Antonova, M. S.

Bull. Novosib. Comput. Cent., Ser. Numer. Anal. 15, 7-16 (2011).

Summary: A new technology for the simulation of physico-chemical processes in a reactive medium is proposed, which allows optimizing and adjusting kinetic schemes of chemical reactions. To implement the technology, a ChemPAK software tool, which is used to solve the primal problems of chemical kinetics, is developed. The proposed technological solution proved to be efficient in a series of studies. The schemes presented in the literature for the gas-phase pyrolysis of ethane and the Butlerov reaction of organic synthesis of sugars are considered along with their modifications. A high precision solver gives the possibility to simulate kinetics schemes with a high stiff value of ODE.

MSC:

92E20	Classical flows, reactions, etc. in chemistry
80A30	Chemical kinetics in thermodynamics and heat transfer
80M25	Other numerical methods (thermodynamics) (MSC2010)

Keywords:

chemical process; reaction steps; ordinary differential equation

Software:

ChemPAK; ReactOp; FLUENT