DETCHEM Detailed Chemistry in CFD | Simulate reacting flows

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:

Catalytic reaction engineering

Material synthesis

Fuel / electrolysis cells

Emission control

DETCHEM Software Package

The following are the programs of the DETCHEM software package.

Product	Description
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.
PFR	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.