ReactOp (Reactor Optimization)
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Purpose of the program |
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ReactOp (Reactor Optimization) is the ultimate tool for kinetics evaluation and
optimization of chemical reactors. Based on experimental data, a chemical reactor can be
optimized in three steps:
- evaluation of the kinetics model;
- creation of the reactor model;
- final optimization
ReactOp addresses the critical problems of reaction kinetics and reactor design:
- evaluation of possible stoichiometric equations of a complex chemical
reaction on the basis of available experimental data;
- kinetics evaluation - estimation of complex reaction rate parameters,
based on available sets of experimental data;
- simulation of chemical and cascades of chemical reactors on the basis of
relevant mathematical models, reactor mechanisms and operational conditions;
- optimization of chemical reactors.
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Data |
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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.
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Kinetic models |
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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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Reactor models |
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ReactOp deals with mathematical models of single and cascades of similar chemical reactors.
A complete library of chemical reactors including models of batch, continuous, semibatch and plug
flow reactors.For plug flow reactor, different directions of coolant and mixture flows are considered.
The gas phase reactor models take into account the dependency of gas velocity on
temperature and the number of moles of compounds.
User can derive new models of chemical reactors or reactor cascades from existing models
without programming by replacing the default chemical kinetic mechanism with a new one.
User has the full access to descriptions and FORTRAN source code of the library models.
Open architecture ensures modification of FORTRAN code and creation of new chemical
reactor models. All the necessary tools are available in the ReactOp environment.
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Structure |
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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.
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Reaction Wizard |
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This Wizard is aimed for evaluation of possible stoichiometric equations of a complex chemical
reaction on the basis of available experimental data. Reaction Wizard is of great value if no
information about possible reaction paths is available.
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Model Wizard |
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This Wizard has the ability to derive new reactor models. It is also capable of modifying
existing reactor models to create new ones. Full access to model descriptions and source FORTRAN
code is granted.
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Cascade Wizard |
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This Wizard is intended for deriving reactor cascade models from single reactors.
All cascade reactors should be of the same type. Flow connections between the reactors
can be cross-linked (i.e. connections do not necessarily have to be in series or parallels).
Full access to cascade descriptions and source FORTRAN code is granted.
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Experiment Wizard |
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This Wizard is responsible for storage of wide variety of experimental data.
Conditions of experiments are referred to as factors. They can be initial concentrations, pellet diameters,
inlet flow rates, etc. ReactOp works with constant and variable factors, for ex: the
reactor temperature may be presented as a table function of time.
Results of experiments are referred to as responses. Responses are considered as table functions
of time or length. They can be integral (concentrations) and/or derivative (heat production rate).
Partial data can be missed. Data from chromatography, heat flux calorimetry, reaction calorimetry,
or other equipment can be used as an input to ReactOp.
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Estimation Wizard |
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This Wizard is intended for estimation of the best values of parameters for non-linear models.
ReactOp allows the user to deal with single or multi-response experiments under different
operating conditions. For example: simultaneous treatment of isothermal and non-isothermal runs,
chromatography and calorimetry data is available. Methods of statistical and singular analysis
are implemented. These methods provide additional information concerning the precision of parameter
estimates.
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Optimization Wizard |
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This Wizard is intended for optimization of chemical reactors and reactor cascades.
Advisor minimizes the objective function of decision variables subjected to equality and
inequality constraint functions of the same variables. All variables may be lower and
upper bounded.
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Simulation Wizard |
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This Wizard is intended for simulation of single reactors and reactor cascades.
Up-to-date numerical methods of solving stiff and non-stiff ordinary differential and algebraic equations
are utilized. Simulation results can be presented as plots and tables.
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Modifications of ReactOp |
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Three modifications of ReactOp are available. ReactOp Standard that is available at
no charge for non-commercial use.
ReactOp Pro and ReactOp Cascade are the professional versions of the software.
The comparison table is given below.
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ReactOp Feature Comparison Table |
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