CatKin

CATKIN^® is an application for deriving expressions of overall rate equations and parameter estimation in complex heterogeneous catalytic reactions. It is a powerful tool that is based on up-to-date numerical methods and Graph theory.

Type of kinetic models:

CATKIN works with heterogeneous chemical kinetics. Three groups of kinetic models are available:

• Linear models;
  Linear models assume that the sum of coefficients at active sites and surface intermediates is equal to or less than 1. While inputting, the original automated procedure is used to derive reaction rate equations. Rate constants of fast reactions are excluded; for fast reversible reactions only equilibrium constants are taken into account.The procedure based on the Graph theory can be applied to Langmuir-Hinshelwood (Hougen-Watson) and Rideal-Ele where stoichiometric coefficients for intermediates are equal to one or zero. Moreover, it allows working with multi-path reactions.

•  Hougen - Watson models;
  Approximately 40 different, ready-to-use, Hougen-Watson models were implemented in CATKIN. These models describe reactions of molecularly or atomically adsorbed species at various limiting steps.

•  Nonstandard (user defined) models.
  The possibility is foreseen to use non-standard models in CATKIN.

Reactor Models

 CATKIN deals with mathematical models of bench scale fixed-bed reactors. Two kinds of models are used:

integral reactor;

differential reactor.

The model of the integral plug flow reactor is represented by ordinary differential equations. Models of a differential plug flow reactor or reactors with inner or outer recycle are algebraic ones. In both cases no programming is required

Experimental data

Such experimental responses as concentrations of components in outlet flow (integral reactor) or reaction rates (differential reactor) can be used for creation of a model.

Simulation

Up-to-date numerical methods are utilized for solving stiff and non-stiff ordinary equations. Results of simulation can be presented as plots and tables.

Estimation

With CATKIN you can estimate the best parameter values for nonlinear models.

The comprehensive statistical treatment and automated methods of stability analysis and multiplicity checking are implemented.

Main features of CATKIN:

• friendly user interface;

• wide range of kinetic mechanisms;

• automated procedure for simplifying kinetic models;

• comprehensive statistical treatment of solution results;

• analysis of multiplicity and stability of the solutions;

• up-to-date numerical methods.

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