Predictive modeling of combustion processes

Recently, there has been an increasing interest in improving the efficiency and lowering the emissions from operating combustors, e.g. internal combustion (IC) engines and gas turbines. Different fuels, additives etc. are used in these combustors to try to find the optimal operating conditions and fuel combination which gives the best results. This process is ad-hoc and costly, and the expertise gained on one system cannot easily be transfered to other situations. To improve this process a more fundamental understanding of chemistry and physical processes is required. The fundamental constants like rate coefficients of elementary reactions are readily transferable enabling us to use results from one set of experiments or calculations in a different situation. In our group we have taken this approach and developed the software Reaction Mechanism Generator (RMG), which generates chemical mechanism for oxidation and pyrolysis of a given fuel under a set of user-defined physical conditions. RMG uses group additivity values to generate thermochemistry of molecules and has a database of rate coefficients of elementary reactions. These two sets of data are used to generate chemical kinetic mechanism in a systematic manner. The reaction mechanisms generated by RMG are purely predictive and elementary rate coefficient from any reliable source can be added to RMG database to improve the quality of its predictions. The goal of my thesis was two fold, first to extend the capabilities and database of RMG and to release it as an open source software for the chemical kinetic community to use.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Chemical Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2009

Author dc:creator

• Sharma, Sandeep, Ph. D. Massachusetts Institute of Technology

Advisor dc:contributor.advisor

• William H. Green.

• Chemical Engineering.

Statement dc:rights

• M.I.T. theses are protected by copyright. They may be viewed from this source for any purpose, but reproduction or distribution in any format is prohibited without written permission. See provided URL for inquiries about permission.

Licence dc:rights.uri

• http://dspace.mit.edu/handle/1721.1/7582

Language dc:language.iso

eng

Handle dc:identifier.uri

http://hdl.handle.net/1721.1/54583

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/54583