Enabling automatic generation of accurate kinetic models for complicated chemical systems

The past decades have seen much progress in predictive kinetic modeling. Reaction mechanisms have shown increased predictive capability, providing key insights into chemical transformations under conditions of interest. Coupled and integrated in multiscale-multiphysics models, reaction mechanisms help elucidate physical phenomena that are driven by chemical kinetics and are recognized as a necessary tool for chemical selection, reactor design and process optimization. These past kinetic modeling achievements have opened new opportunities for novel scientific applications in chemical kinetics community and encouraged kinetic modelers to study even more complex chemical systems. As one can expect, the system complexity significantly increases modeling cost in both reaction mechanism construction and simulation. Over the years we have seen formulation of various lumping strategies.

Name thesis:degree_name

Doctoral

Department dc:contributor.department

Massachusetts Institute of Technology. Department of Chemical Engineering

Grantor dc:publisher

Massachusetts Institute of Technology

Year dc:date.issued

2018

Author dc:creator

• Han, Kehang.

Advisor dc:contributor.advisor

• William H. Green.

• Chemical Engineering.

Statement dc:rights

• MIT theses are protected by copyright. They may be viewed, downloaded, or printed from this source but further reproduction or distribution in any format is prohibited without written permission.

Licence dc:rights.uri

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

Language dc:language.iso

eng

Handle dc:identifier.uri

https://hdl.handle.net/1721.1/121892

OAI identifier oai:identifier

oai:dspace.mit.edu:1721.1/121892