alexa Conceptual Foundations Of Chemical Kinetic Modeling

Journal of Petroleum & Environmental Biotechnology
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6th International Conference on Petroleum Engineering
June 29-30, 2017|Madrid, Spain

Ivan A Gargurevich
Combustion & Process Technologies, California, USA
Posters & Accepted Abstracts: J Pet Environ Biotechnol
DOI: 10.4172/2157-7463-C1-032
Chemical engineers (primarily) and also other discipline engineers with a background in chemistry who have a need to understand the basic steps and concepts upon which the assembly of complex Detailed Chemical Kinetics Models (DCKM) were found. The aim is for the DCKM to become part of a chemical reactor model of a given physical configuration and size in order to make predictions of reactor performance and trace contaminant formation. The following topics are to be discussed in the presentation: (1) The fundamental steps in the assembly of complex chemical kinetic models composed of hundreds of elementary reaction; (2) Guidelines on how to generate the chemistry which is part of the DCKM, the most important consideration without the proper chemical steps, the final reactor modeling is useless as a predictive tool of reactor performance; (3) It is also necessary to present how to generate the thermo-chemical data for the reactions as well as chemical kinetic coefficients since these are a necessary data for reactor modeling; (4) Basic concepts of modern Computational Chemistry are introduced since it is a tool used to generate thermochemical data and reaction rate coefficients for elementary reactions. Most often experimental data is lacking or difficult to obtain; (5) Concepts of chemical kinetic model validation (independent of reactor size or configuration) as well as chemical reactor scale-up are also introduced; (6) Examples are provided for the development of combustion mechanisms for two simple fuels (methane, hydrogen sulfide) and a CVD catalyzed reaction.

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