Document Type
Dissertation
Degree
Doctor of Philosophy (PhD)
Major/Program
Chemistry
First Advisor's Name
Alexander Mebel
First Advisor's Committee Title
Committee Chair
Second Advisor's Name
Brian Raue
Second Advisor's Committee Title
Committee Member
Third Advisor's Name
David Chatfield
Third Advisor's Committee Title
Committee Member
Fourth Advisor's Name
Jeffrey Joens
Fourth Advisor's Committee Title
Committee Member
Fifth Advisor's Name
Bruce McCord
Fifth Advisor's Committee Title
Committee Member
Keywords
atomic, molecular and optical physics, biological and chemical physics, computational chemistry, engineering physics, fluid dynamics, heat transfer-combustion, non-linear dynamics, organic chemistry, petroleum engineering, other chemistry, physical chemistry, quantum physics, thermodynamics, transport phenomena
Date of Defense
3-20-2023
Abstract
The increasing global energy consumption rate highlights the importance of developing accurate computational models to design combustion devices such as turbine engines found in aircraft and generators. To improve existing flame ignition and propagation models, the fundamental reaction mechanisms, and kinetics of 10+ combustion-relevant hydrocarbon species (C3-C5) were explored using electronic structure theory and Rice-Ramsperger-Kassel-Marcus (RRKM) theory. These findings suggest that hydrogen abstractions from unsaturated C3-C5 hydrocarbons by O2 are slow, with rate constants at 1500 K ranging between 10–17 and 10–16 cm3 molecule–1 s –1. In contrast, the C3H5 + O reaction is fast and independent of pressure in the range of 30 Torr to 100 atm, with the total rate constant calculated between 1.0 – 1.8 × 10−10 cm3 molecule–1 s –1. This combined approach to understanding the molecularly complex multi-dimensional problem of combustion modeling gives insight into the interaction of chemical and physical processes occurring at different time scales.
Identifier
FIDC011089
ORCID
0000-0003-1038-6640
Recommended Citation
Alarcon, Juan Felipe, "Theoretical Chemical Kinetics of Oxidative Combustion" (2023). FIU Electronic Theses and Dissertations. 5243.
https://digitalcommons.fiu.edu/etd/5243
Included in
Atomic, Molecular and Optical Physics Commons, Biological and Chemical Physics Commons, Computational Chemistry Commons, Engineering Physics Commons, Fluid Dynamics Commons, Heat Transfer, Combustion Commons, Non-linear Dynamics Commons, Organic Chemistry Commons, Other Chemistry Commons, Petroleum Engineering Commons, Physical Chemistry Commons, Quantum Physics Commons, Thermodynamics Commons, Transport Phenomena Commons
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