A canonical form of the complex reaction mechanism

A clear and relatively simple algorithm for generating a unique (canonical) form of the reaction mechanism is presented based on symbolic algebra and SMILES (Simplified Molecular Input Line Entry System)/USMILES (Unique SMILES)language. This algorithm allows comparing and/or merging of different mechanisms and is useful for modeling complex reactions such as combustion. A computer program for generating the canonical form of the mechanism, called CANMECH (CANonizedMECHanism), is available from the authors. The only required input to the program is the text file that translates species names used in the original mechanism to its SMILES counterparts or any other form, containing connectivity information. The algorithm is illustrated with example mechanisms in the CHEMKIN format.

► A new method of achieving a unique form of complex reaction mechanism is presented.
► The only input provided by the user in the two column text file with species names mapping.
► The tool reported enables one to compare and/or merge mechanism files from different sources.
► A submechanism (layer) can be extracted from a given mechanism, new mechanisms can be built from these layers.
► Example application of the code are presented.