Automatic reaction network using chemo-informatics
Nick M. Vandewiele, Kevin M. Van Geem, Marie‐Françoise Reyniers, Guy B Marin · Ghent University Academic Bibliography (Ghent University) · 2011
Large-scale detailed kinetic models find increasing use in the modeling of combustion processes, atmospheric chemistry, soot formation, and other areas of industrial or environmental interest.The enormous amount of reaction possibilities in these chemical processes lead to complex reaction networks consisting of hundreds of unique species and thousands of unique reactions.The manual construction of these networks is therefore in most cases impossible, and in the few cases it is possible it remains tedious and errorprone.Hence, automatic generation of a chemical reaction network is particularly useful for these complex reactive processes such as pyrolysis, gasification, oxidation, combustion, etc.