CR (Catalytic Reactor)
 | Purpose of the program |  |
CR (Catalytic Reactor) is a component of the software for chemical engineering. CR is intended for simulation of fixed-bed catalytic reactors. It contains a set of pre-defined models of reactors. There are pseudo homogeneous and heterogeneous, steady-state and transient, one- and two- dimensional models. CR allows user to optimize design and performance of the industrial and bench-scale reactors, investigate wrong-way behavior of reactors and heat waves, locate hot spots and examine concentration and temperature distributions inside the bed. CR is based on up-to-date comprehensive mathematical models and numerical methods. The important feature of CR is the possibility to deal with multi-component gas or liquid flow and complex chemical reactions. | Type of kinetic models | |
CR allows application of complex multi-stage kinetics models. User should provide a single FORTRAN file for evaluation of rates of chemical reactions and heat production rate. This code is created in the CR development environment. Additional programming is not required. | Type of reactor's models | |
The following list of mathematical models of fixed-bed catalytic reactors is available: - pseudo-homogeneous one-dimensional steady-state model;
- pseudo-homogeneous one-dimensional transient model (regular space grid);
- pseudo-homogeneous one-dimensional transient model (adaptive space grid);
- pseudo-homogeneous two-dimensional steady-state model (regular space grid);
- heterogeneous one-dimensional transient model (regular space grid);
- heterogeneous one-dimensional transient model (adaptive space grid);
- heterogeneous one-dimensional transient model, accounting for catalyst aging (regular space grid);
- heterogeneous one-dimensional transient model, accounting for catalyst aging (adaptive space grid).
Mathematical models are based on mass balances and energy balance. They are represented by systems of partial differential equations. The models take into account pressure drop, mass and heat transfer between flow and catalyst bed, axial and radial profiles of concentrations and temperature, heat balance for coolant. | Correlations | |
Several well-known correlations are used for simulation of reactors. Among them there are correlations for evaluation of: - fluid density;
- fluid viscosity;
- friction factor;
- overall heat transfer coefficient.
User can replace any of these default correlations with its own one. | Simulation | |
To simulate a reactor, user can choose the reactor model, input values of parameters and add provide FORTRAN code for evaluation of source terms (chemical reaction rates and heat production rate). The software compiles the FORTRAN file and creates a binary code automatically. After that the values of the most of the model parameters could be changed without repeated recompiling. There is a useful opportunity to interrupt and continue computations. User can interrupt the simulation, change values of some parameters (for ex: direction of the fluid flow) and continue simulation. This is a way to simulate reverse flow processes. | Results | |
A list of responses depends on the problem. In a typical case such a list includes: - distribution of temperature of fluid;
- distribution of temperature of coolant;
- distribution of overall heat transfer coefficient;
- distribution of mass fractions of species;
- distribution of pressure;
- distribution of friction factor;
- distribution of superficial flow velocity;
- distribution of Reynolds number;
- distribution of fluid density;
- distribution of fluid viscosity;
- distribution of fluid molecular weight.
CR provides a variety of useful tools for presentation and analysis of results. User can: - view results presented as plots and tables;
- select curves for the current chart;
- add some curves from a file to the current chart (to compare results obtained by different models or numerical methods);
- use 'curve calculator' to create new responses for the current chart;
- zoom the plot;
- print the chart;
- change chart colors;
- set/delete labels on curves;
- transfer data to Excel or another Windows application.
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