Vernikovskaya N.V.  

Mathematical modeling of catalytic processes in chemical reactors


N. V. Vernikovskaya BIC SB RAS, Novosibirsk Novosibirsk state university, Novosibirsk Novosibirsk state technical university, Novosibirsk

Heterogeneous catalytic processes are widely used both in chemical industry and for environmental protection. Along with traditional reactor configurations with mature mathematical models, novel technologies are developed. It is necessary to create new models for these novel reactors. On both occasions the resulting differential equations in partial derivatives (PDE) describing heat- and mass transfer, heat conduction and diffusion as well as catalytic reactions, are remarkable for strong nonlinearity and stiffness generated by catalytic reactions and different time scales of the processes correspondingly.These reasons lead to necessity of constructing the algorithm capable to both quickly and qualitatively carry out the large quantity of computing. The long experience of mathematical modeling of different heterogeneous catalytic processes in both traditional and novel reactors is presented. The different catalytic processes in such reactors, as tube reactor, reactor with monolith catalyst, fluidized bed reactor, two-bed reactor (Pt gauzes + oxide monolytic layer) and so on are considered. In order to solve the obtained systems of differential equations in partial derivatives both the method of lines and integro-interpolation method are used to discretize the systems of PDEs and to obtain the systems of ODEs. The combination of iteration technique and a second-order Rosenbrock method are employed for solving these ODEs systems. The verification of mathematical model, algorithm and program code is done in all cases by means of comparison numerical results with experimental data.

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