What is DETCHEM?

DETCHEM is a package of software tools specifically designed for the modeling and simulation of reacting flows, in particular of heterogeneous systems. The name is derived from DETailed CHEMistry, which constitutes its fundamental potential: The use of elementary step reaction mechanisms in modeling surface and / or gas-phase chemistry.

In many applications, the huge number of chemical species and reactions makes the complete system simulation a prohibitive task for commercial CFD codes which are mostly written for general purpose applications. DETCHEM uses state of the art numerical algorithms for the solution of huge equations systems arising from the physico-chemical models for the simulation of special applications, and thus saving the computational time that otherwise could have been prohibitive with multi-purpose CFD software. Nowadays DETCHEM is widely used in academic as well as in industrial research, for example in the chemical, automotive, petrochemical and energy industries.

The core of DETCHEM is a collection of routines for the calculation of chemical reaction rates, species transport, and thermodynamic properties called the library modules. The reactor models are built on top of this library in a modular way covering a wide range of applications, such as:

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Catalytic reaction engineering
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Material synthesis
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Fuel / electrolysis cells
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Emission control

DETCHEM Software Package

The following are the programs of the DETCHEM software package. For some of them a fully featured 14 day trial version is available. On the first run of these programs you will be asked to read and accept the license agreement.

Product Description Download
Manual Manual for DETCHEM Manual PDF
EQUIL Equilibrium and adiabatic reactor temperature calculation.
GASPROBE Tool for evaluating the transport and kinetic properties of the chemical species participating in a gas-phase reaction mechanism.
SURFPROBE Tool for evaluating the transient and steady state surface coverages of various chemical species participating in a surface reaction mechanism.
BATCH Reactor model for simulating the behavior of an ideal batch reactor for gas-phase as well as for surface reactions.
MPTR Reactor model for simulating the behaviour of a tank reactor with gas-phase and multiple condensed phases.
CSTR Reactor model for simulating behavior of an continuous stirred tank reactor for gas-phase as well as surface reactions.
PLUG Reactor model for simulating the behavior of an ideal plug flow reactor for gas-phase as well as surface reactions.
STAG Transient one-dimensional model for the simulation of stagnation flow reactors with models for catalytic surface reactions, external and internal diffusion, and gas-phase reactions.
PBR Simulates a packed-bed reactor including a full-featured internal pellet resistance model (e.g., calculate effectiveness factor as a function of reactor length, or calculate internal pellet composition as a function of pore length). PBR is validated against experimental data and accurately captures radial heat transfer effects in a packed bed.
CHANNEL Two dimensional model based on boundary layer equations for simulating the behavior of tubular reactor for gas-phase as well as for surface reactions.
MONOLITH Transient code for simulating catalytic monoliths in 2D and 3D.
SOFC Two-dimensional solid-oxide fuel cell model for the simulation of button cell, planar cells as well as tubular cells for co-flow configuration.
RESERVOIR Transient single channel model.
DUO Interface to OpenFOAM to calculate coupled fluid and solid regions with additional detailed gas-phase or surface chemistry (e.g. coated foams). For the modeling of monoliths the flow in the channels can be handled in 1D or 2D optionally.

DETCHEM - Licenses

Free Trial License
For everyone interested in DETCHEM

Evaluation only

Available programs:

Full featured version limited to 14 days of use

Downloads Trial key
Academic License
For students and research institutions

Academic purposes only

All programs or individual offer

Support for initial setup

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Commercial License
For professionals and teams

Business usage

All programs or individual offer

Premium support for three years

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