Obiettivo Computational modelling is an important tool to carry out in depth analysis of a complex reaction mechanism by generating reaction mechanism, defining possible reaction mechanism, determining the main reaction channels. The proposer of this project has elaborated a new type of computer modelling for complex reactions. This novel method enables to compile a so called Possible Mechanism based on the species space, the reduction of the possible mechanism by the use of complexity factors limiting the number of bond formation and bond-breaking in one elementary act and by thermochemical kinetic treatment. The resulting Reduced Possible Mechanism is use for the construction of so called Sequence Networks. This modelling approach has been successfully tried in liquid and gas phase oxidation processes e.g. the oxidation of ethylbenzene, the oxidation of methane. The project is aimed at determining the main reaction pathways of hydrocarbon pyrolysis and soot inception. It is intended to carry out following activities: - To collect research information of related species space, elementary reactions and rate parameters obtained from the experiments of the participants of the frame project No. JOU2-CT92-0055, entitled "Pressure effect on pyrolysis and soot inception" - To compute Possible Mechanisms based on the previous information. To compute a Possible Reduced Mechanism. To construct a Sequence Network, and define the main reaction pathways and the key species. - To mark out pathways, elementary reactions worth for further experimental and theoretical investigation. Expected achievements are the Possible Mechanism, the Reduced Possible Mechanism and the Sequence Network of the pyrolytic process including precursor formation and inception of soot. The policy to disseminate and exploit the result is envisaged in the form of publishing new findings in periodicals and on scientific meetings. Programma(i) IC-PECO/COPERNICUS - Scientific and technological cooperation between the European Community and European non-member countries, 1992- Argomento(i) 03 - CEEC participation in NON-NUCLEAR ENERGY (JOULE II) programme Invito a presentare proposte Data not available Meccanismo di finanziamento CSC - Cost-sharing contracts Coordinatore Università degli Studi di Napoli 'Federico II' Contributo UE Nessun dato Indirizzo Piazzale V.Tecchio 80125 Napoli Italia Mostra sulla mappa Costo totale Nessun dato Partecipanti (1) Classifica in ordine alfabetico Classifica per Contributo UE Espandi tutto Riduci tutto Central Research Institute for Chemistry - Hungarian Academy of Sciences Ungheria Contributo UE Nessun dato Indirizzo 1525 Budapest Mostra sulla mappa Costo totale Nessun dato
