REACTION

REACTION, a system for automatically generating hydrocarbon combustion mechanisms has it roots in the original REACT program from 1995 written in C. In the early 2000's a C++ layer was added, including the ANALYSIS++ system, a system for machine learning (see for example, recognizing chemical regimes through clustering or for Phase optimized skeletal mechanisms for engine simulations) and JAVA applets and web services to produce decane and hexadecane mechanisms.

The current project is aimed at implementing the entire functionality of REACTION on a cloud-based system. Progress is currently focused on the implementations of the API accessing the REACT and REACTION C and C++ programs.

Some of the essential functionalities and the Applet version of REACTION can be seen in these presentations.

  1. Molecules:
    1. Thermodynamics : As a first guess, especially for thermodynamic data not found in the literature, benson rules provide a convenient estimate for the thermodynamic data needed for combustion simulations. This menu gives the benson table lookup values and also allows user corrections.
  2. Mechanisms:
    1. Dead End Analysis : This analysis a generated mechanism and determines those molecules which are not consumed by either the generated mechanisms itself or the base mechanism. This analysis is useful in the design of reaction pathways and determining the compatability between the base mechanism and the generated mechanism.
    2. Mechanism Comparisons : This analysis compares the isomers between two mechanisms. This gives a clue as to the commonalities between the mechanisms. It is also useful (and its main use) for establishing the correspondence list of molecules between the generated mechanism and the base mechanism. A list of corresponding molecules is needed to rename those molecules in the generated mechanism to names compatible with the base mechanism (note that when reading in a generated mechanism, usually a correspondence list is needed).