ReactOp® (Reactor Optimization) addresses the critical problems of reaction kinetics and reactor design: Kinetics evaluation - estimation of complex reaction rate parameters, based on available sets of experimental data; Simulation of chemical reactors and cascades of chemical reactors on the basis of relevant mathematical models, reactor mechanisms and operational conditions; Optimization of chemical reactors. Data: ReactOp allows handling of multi-response data i.e. concentrations, conversions, temperature, pressure, heat production rate, gas generation rate, etc. ReactOp provides an internal storage database. The database consists of project data sets containing initial and resultant information about particular tasks. Structure: ReactOp is based on Wizard - a proprietary software package that assists the user in solving reactor problems. Wizard accompanies user when he simulates chemical reactors, estimates kinetic parameters, optimizes chemical reactors, etc. Wizard provides the user with sequential directions and legends for a better understanding of the immediate procedure. Kinetics models: ReactOp supports three different types of reaction kinetics models: Models that obey the law of mass action (reaction rate is proportional to concentrations of reagents); Models that obey the generalized law of mass action (non-integer values of effective orders and stoichiometric coefficients); User programmed models. The first two types of models do not require programming. Customers have flexibility to program their own models in FORTRAN.

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  1. Chernykh, I. G.; Stoyanovskaya, O. P.; Zasypkina, O. A.; Antonova, M. S.: Computer simulation of direct chemical kinetics tasks (2011)