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.
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
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…
Intel (or equivalent) based PC with:
- 2 GB RAM or more (4 GB recommended).
- 32-bit or 64-bit operating system such as Microsoft Windows XP, Vista, Windows 7, Windows 8, Windows 10, Windows Server 2003, Windows Server 2008, Windows Server 2012, Windows Server 2016 (please consult for other systems).
- At least 2 GB free disk space after install for optimal desktop performance.
- Internet access to download the software and the license.
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 2,300 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 …
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.
- 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
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.
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).
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.