(153g) Building Models of Liquid Phase Kinetics and Separation: Hydrocarbon Autoxidation
AIChE Annual Meeting
2010 Annual Meeting
Computational Molecular Science and Engineering Forum
Industrial Applications of Computational Chemistry and Molecular Simulation II
Monday, November 8, 2010 - 5:20pm to 5:40pm
We present new methods for automatically generating and solving detailed kinetic models for liquid phase reactive systems, including solvation thermodynamics and diffusion kinetics. We also model phase separation of the reaction products. We further apply these methods to the autoxidation of a diesel fuel surrogate to investigate deposit formation.
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