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| BatchReactor |
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Dynamic simulation of chemical reactors in batch mode |
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BatchReactor is a dynamic 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 provide the time evolution of the process main operating variables: temperature, concentrations, reaction heat, condensed quantity, production quality and quantity...
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A detailed representation of the installation
Within the BatchReactor environment, the user can configure the reactor and its associated devices (exchangers, condensers) in details. Many libraries of equipment (vessels, mixing devices, isolation systems, thermal fluids) are available and allow the representation of almost all systems or the testing of different type of installation.
Each piece of equipment is associated with a set of parameters that accurately define its behavior.
The condensing system can be described, with in particular, the ability to configure its geometry, to represent one or two condensation stages, to select the reflux ratio or to take into account a pressure control system.
A flexible and efficient thermodynamic package
BatchReactor computes physico-chemical properties of the mixture (vapor-liquid or liquid-liquid equilibrium, transport properties (viscosity, specific heat, thermal conductivity...)) with respect to time and the evolution of the mixture from the pure component properties.
For this, BatchReactor relies on:
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A property database for 1 700 components, based on AIChE's DIPPR® database and enriched with data from research projects conducted by ProSim's thermodynamic experts. A private database is also available to store specific component properties. |
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A full set of reaction kinetic models (instantaneous reactions, equilibrium reaction, controlled kinetic reactions (Arrhénius law...), complex reactions (Langmuir - Hinshelwood...)). |
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Numerous robust and reliable thermodynamic models: equations of state (Soave-Redlich-Kwong, Peng-Robinson, Lee-Kesler-Plöcker, BWRS, etc.), activity coefficient models (NRTL, UNIQUAC, UNIFAC, Wilson, etc.), combined models ((MHV2, PSRK, Engels, etc.)... |
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Kinetic parameters identification
BatchReactor integrates a useful kinetic identification tool to obtain the kinetic parameters (order, activation energy, frequency factor...) and / or the reaction heat of a model from calorimetric or concentration experimental data (link to the major automated calorimetric reactors). Experiment can be isothermal or not and can include reactive charges.
This module allows the user to choose a realistic reaction scheme (reversible or irreversible, successive...), to shorten experimental procedures, to obtain reaction speed and to analyze the reliability of the kinetic model thanks to confidence intervals provided for identified parameters.
Scenarios and operating condition representation
Just like on an industrial unit, the manufacturing recipe or operating scenarios can be described with successive steps, chained by automatic event detection. For each step, it is possible to define different operating conditions (isothermal, adiabatic, semi-batch mode) and specific running parameters.
Typically, scenarios allow an in-depth analysis of the impact of a modification on:
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feeds and side-streams (open, closed, flowrate variation...) |
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service fluid(s) characteristics (temperature, flowrate...) |
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stirring system parameters (shape, rotation speed...) |
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reflux policies |
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pressure policy (fixed, pre-defined profile, calculated...) |
Steps are chained automatically with the detection of events selected by the user: operation duration, temperature, pressure, concentration in the reactor, production quantity, etc.
Robust and efficient numerical methods
Thanks to robust and efficient numerical methods, BatchReactor is particularly useful for complex cases: highly non ideal mixtures, processes with discontinuities (stirring interruption, valve opening or closing...).
The time-evolution of all the process variables is calculated: component concentration, temperatures, pressures, reaction heat, condensed quantity and composition, production yield and composition...
At the end of the simulation, the results are provided in graphical format (evolution of the main parameters) or HTML, exportable text (simulation report, numerical results...).
Application examples
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Acceleration of scale-up projects, from laboratory bench to pilot and full-scale plants |
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Safety studies through simulation of breakdowns and of strongly exothermic reactions |
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Evaluation of VOC emissions of production |
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Cost reduction through optimization of operating conditions |
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Perpetuation and diffusion of process knowledge through acquisition and storage of data |
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Feasibility studies, in particular when considering an existing reactor for a new process |
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Investment risk reduction through before hand representation of new equipment configurations |
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Kinetic identification
Evolution of liquid composition
during simulation
Evolution of temperature and
condensed fractions in the condenser
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