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  Home / SOFTWARE / BATCH REACTORS / BatchReactor

BatchReactor

Simulation of chemical reactors in batch mode

Reducing production costs, responding to environmental or safety regulations, saving time in scale-up phases and new products launch... BatchReactor allows chemists and process engineers to rely on a dedicated tool to achieve these challenges. BatchReactor offers a comprehensive list of features allowing simulation of almost all batch chemical reactors.

Features

 A detailed modeling of the reactor (heating/cooling system, condenser…).

 A reactional model fitted on available experimental results.

 A thermophysical model suited to the problem to be addressed.

 A reliable description of the production recipe.

 A user-friendly interface, fast calculations and easily exploitable results.

Industrial reactor simulation

BatchReactor is a simulator dedicated to chemical reactors running in batch mode. It is designed for chemists, technicians and process engineers who need a reliable and robust tool to reduce production cost, respond to environmental or safety regulations, save time in scale-up phases and reduce the time to market of new products.

In a flexible environment that allows detailed configuration of the reactor (including the heating or cooling device and condensers when required) and that relies on proven and efficient numerical methods, BatchReactor runs mass and energy balances and phase equilibria, and provides the time evolution of the process main operating variables: temperature, concentrations, reaction heat, condensed quantity, production quality and quantity...

BatchReactor demonstrates to be very useful for:
- evaluating the possibility of a new production in an existing reactor,
- running ‘what if’ studies such as loss of the cooling system,
- developing a strategy to control the reactor,
- reproducing lab experiments to pilot plant and production,
- operators training,
- evaluating the VOC emissions,
- keeping the knowledge gained on a synthesis by archiving its model,
- reducing batch times and product waste ...   
 

 

A very detailed representation of the reactor and associated equipment

Equipment technology: vessel, heat exchangers, condensers...each piece of equipment is associated with a set of parameters that accurately defines its behavior.

It is possible to work at constant cooling or heating and then refine the model by calculating exactly the amount of heat supplied to the reactor over time.  A large choice of thermal devices is available.



The equipment can be selected in the standard libraries or can be configured:
- Vessel bottoms: flat, hemispherical, ...
- Industrial or laboratory reactors
- Agitators: turbines, impellers, ...
- Immersed exchanger: coil, ...
- Wall exchangers: half-pipe coil, external jacket
- External exchangers with circulation
- Wall materials: glass-lined steel, ...
- Thermal fluids
- Induction heating

 

Simulis® Technologies allows user to manage the equipment and store the company standard equipment.  

If the reactor is equipped with a condenser, it is possible to set the condensation (partial, total or sub-cooled) but also to calculate exactly the quantity actually condensed over time. For shell and tube condensers, BatchReactor automatically calculates heat exchange coefficients.
A possible decanter can also be modeled in details (constant or variable level).The unit and regulation control systems (PID,...) for the various parameters are taken into consideration by BatchReactor.


Various reaction models and powerful kinetic fitting tool

Instantaneous, equilibrium, balanced, reversible or irreversible reactions can be described. Combined with the consideration of kinetic reaction laws (Arrhenius, Langmuir Hinshelwood, ...) they give BatchReactor all its power.
If not available, Simulis® Kinetics provides the parameters of the kinetic laws and/or the reactions heat required to model the reactor from experimental data obtained in the laboratory: concentration versus time; calorimetric (exchanged heat obtained from laboratory reactors).
Depending on the available tests, the identifiable parameters are automatically detected: pre-exponential factors, activation energies and orders of reactions. These parameters are obtained together with their confidence intervals to assess the relevance of the model.
 

A flexible and efficient thermodynamic package

For thermophysical properties, several modeling levels are possible. In the case of a liquid single-phase reactor, bulk properties may be sufficient. For multiphase systems or a more detailed analysis, BatchReactor automatically calculates the thermophysical properties of the phases in the reactor over time by taking advantage of the powerful thermophysical properties and phase equilibria calculator server of ProSim (Simulis Thermodynamics):
- a property database of more than 2,000 pure components (AIChE’s DIPPR® database)
- a large range of thermodynamic models for calculating mixtures properties and phase equilibria
- a set of services: estimation of properties, private databases, etc ...

 

  View the following documents:

>> Associated components database

>> Thermodynamic library


[Refer to Simulis® Thermodynamics flyer.]


Test alternative synthesis routes and new production strategies

The manufacturing recipe or operating mode can be described with successive steps. The description of complete scenarios is then possible.

At each step, different operating conditions can be defined:
•  isothermal (at fixed temperature or profile) with or without heating/cooling device description
•  adiabatic, with a given heat duty
•  with heat duty depending on the parameters of the thermal device.

At each step, it is possible to modify any of the operating parameters:
•  feeds and/or withdrawals (open, closed, flow, ...)
•  temperature, flow of thermal fluid
•  parameters of the mixing device
•  reflux, condensation system, turning off or on a decanter...
•  chemical reactions...
 

Steps are chained automatically with the detection of events described by the user which can be operation duration, but also: temperature, pressure, concentration in the reactor, production quantity, etc.

 

Easy-to-use interface, fast calculations and easily exploitable results

The intuitive graphical user interface allows to describe easily the different parameters of all models even the most complex.
Thanks to robust and efficient numerical methods, BatchReactor is particularly useful to solve complex cases: highly non ideal mixtures, processes with discontinuities (mixing interruption, valve opening or closing...).
The time-evolution of all the process variables is calculated: concentration, temperature, pressure, heat reaction of condensed quantity and composition, production yield and composition...
During the simulation, values ​​are displayed graphically making it a practical didactic tool. The results are provided in graphical format, exportable text, tables and graphics.
 

 

Application examples

 Acceleration of scale-up projects, from laboratory bench to pilot and full-scale plants
 Safety studies through simulation of breakdowns and of strongly exothermic reactions
 Evaluation of VOC emissions of production
 Cost reduction through optimization of operating conditions
 Perpetuation and diffusion of process knowledge through acquisition and storage of data
 Feasibility studies, in particular when considering an existing reactor for a new process
 Investment risk reduction through before hand representation of new equipment configurations

 

 


The main window

Describing the chemical reactions


Describing the reactions system


Results Display

Accurately represent your process with BatchReactor

Accurately represent your process

 

 

How is a chemical reaction defined?

By a reactional scheme (stoichiometric coefficients), a kinetic model and its parameters. If you do not know the kinetic parameter values, BatchReactor can calculate these parameters from experimental data (concentration or calorimetric data).

 

What is the level of detail in the reactor description?

Several levels of detail are possible. You choose how much detail to enter based on the needed accuracy and time available.  In the most detailed configuration, you can describe the vessel shape, type of agitator, heating/cooling system (partial pipes, jacket, external heat exchangers...) and the service fluid.

 

Does BatchReactor take into account all type of reactions?

BatchReactor includes several pre-coded kinetic models for liquid, liquid-vapor and liquid-solid reactions. Biochemical reactions are also taken into account. It is also possible to define a user defined kinetic model. The connection between the user model and the software is done through a Dynamic Link Library.

 

Can I test the software before acquiring it?

Yes. Evaluation versions are fully functional and limited to 30 days of use (from the installation date). No downloadable version of BatchReactor is available on the ProSim public web site so you will need to get in touch with the Sales Department (sales@prosim.net) who will organize this for you.

If you are a customer with a valid maintenance (MUTS services) agreement on another ProSim software, you can download BatchReactor from the secured ProSim Support web site and test it for 10 days.

 

Do you have any examples of industrial processes created with BatchReactor?

 

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BatchReactor is used by many companies around the world. Here is an example that will show use the basics of the software.

To view our application examples, click here