Chemical Reactor Simulation

Chemical Reactor Simulation is an engineering application for the simulation of chemical reactors. It combines reaction kinetics, thermodynamics, material balances, energy balances, heat transfer, pressure-drop calculations, and membrane effects in a single practical tool.
The app supports batch reactors, continuous stirred-tank reactors (CSTR), plug-flow reactors (PFR), fed-batch reactors, and membrane reactors, with options for homogeneous and catalytic/packed-bed systems and both gas- and liquid-phase reactions.
Users can define one or more reactions, select reactants and products from the built-in chemical database, specify stoichiometric coefficients and reaction orders, and enter kinetic parameters. Arrhenius and constant-rate-coefficient formulations are supported, together with equilibrium and non-equilibrium reactions. Reaction rates can be formulated using concentration, partial pressure, or fugacity where applicable.
Feed composition can be specified using mole fractions, mass fractions, molar concentrations, or component molar flow rates, depending on the system. Multiple engineering units are available for input parameters and results.
The app incorporates the Peng–Robinson equation of state for thermodynamic calculations, including compressibility and fugacity calculations. Reactor simulations can account for isothermal, adiabatic, or reactor-wall heat-transfer conditions. Catalytic packed-bed calculations can include pressure drop using the Ergun equation, while membrane reactor simulations can account for component permeation.
Simulation results include reactor outlet conditions and, where applicable, profiles of temperature, pressure, composition, concentration, density, velocity, and reaction rate along reactor length or with time. Plot data can also be copied as tabulated numerical values for further analysis.
Key features
• Batch, CSTR, PFR, fed-batch and membrane reactors
• Homogeneous and catalytic/packed-bed reactions
• Gas- and liquid-phase systems
• Multiple simultaneous reactions
• Arrhenius and constant-rate-coefficient kinetics
• Equilibrium and non-equilibrium reactions
• Concentration-, partial-pressure- and fugacity-based kinetics
• Peng–Robinson thermodynamic calculations
• Isothermal, adiabatic and reactor-wall heat-transfer conditions
• Packed-bed pressure-drop calculations
• Membrane permeation calculations
• Multiple feed-composition bases and engineering units
• Graphical reactor profiles and tabulated results
• Copyable numerical plot data
• Light and dark themes
Chemical Reactor Simulation is intended as an engineering, educational, and preliminary design tool. Results depend on the selected models, property data, kinetic parameters, assumptions, and user inputs. Results should be independently verified before being used for safety-critical, industrial design, operational, regulatory, or commercial decisions.
Contact: [email protected]