Building robust chemical reaction mechanisms : next generation of automatic model construction software

Building proper reaction mechanisms is crucial to model the system dynamic properties for many industrial processes with complex chemical reaction phenomena. Because of the complexity of a reaction mechanism, computer-aided reaction mechanism generation software appeared in recent years to help people efficiently build large reaction mechanisms. However, the limitations of those programs, such as not being able to model different types of reaction systems and to provide sufficiently precise thermodynamic and kinetic parameters impede their broad usage in real reaction system modeling. Targeting the drawbacks in current first-generation reaction modeling software, this thesis presents the second-generation of reaction mechanism construction software, Reaction Mechanism Generator, (RMG). In RMG, a new reaction template method is proposed to help quickly and flexibly define different types of reaction families, so that users can easily characterize any reaction system of interest without modifying the software. Furthermore, this work also presents new functional group tree approaches to construct hierarchical structured thermodynamics and kinetics databases for managing a large number of parameters, so that people are able to quickly and precisely identify better kinetics for different reactions in the same reaction family and to easily extend and update the databases with the latest research results. This new data-model dramatically improves the interface between the chemistry and computer science, removing many of the ambiguities that have plagued the field of chemical kinetics for many years, and greatly facilitating the maintenance and documentation of both the software and the databases that provide the key inputs to any chemical kinetic model.

Department dc:contributor.department

Massachusetts Institute of Technology. Dept. of Chemical Engineering.

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2004

Author dc:creator

• Song, Jing, 1972-

Advisor dc:contributor.advisor

• William H. Green, Jr. and George Stephanopoulos.

• 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/1721.1/30058

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/30058