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Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach.

Record Type:	Electronic resources : Monograph/item
Title/Author:	Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach./
Author:	Lockwood, Katherine Sophia.
Description:	1 online resource (789 pages)
Notes:	Source: Dissertations Abstracts International, Volume: 83-11, Section: B.
Contained By:	Dissertations Abstracts International83-11B.
Subject:	Mechanical engineering. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=29067079click for full text (PQDT)
ISBN:	9798438767428

Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach.
Lockwood, Katherine Sophia.

Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach. - 1 online resource (789 pages)

Source: Dissertations Abstracts International, Volume: 83-11, Section: B.

Thesis (Ph.D.)--University of Colorado at Boulder, 2022.

Includes bibliographical references

Biofuels remain an important renewable energy source in many sectors including transportation. Implementation of biofuels introduces new challenges because their reactivity differs from traditional petroleum-based fuels. Kinetic modeling can improve the fundamental understanding of biofuel combustion. Developing a kinetic model requires detailed knowledge about the thermochemistry and transport properties of each species, and a characterization of all elementary reactions and their associated rates. Validating kinetic models with experimental datasets helps explain nuances in the chemistry and build confidence in the models. This thesis explores the fundamental kinetics of various biofuels using a semi-automated approach to build theory-based kinetic sub-mechanisms. These mechanisms are utilized to connect fundamental chemistry to global combustion behavior. The proposed methodology is applied to explore various biofuel ignition trends, speciation behavior, and emissions, demonstrating its versatility and robustness.First, existing predictive kinetic tools are utilized to speed up two major bottlenecks associated with theory-based mechanism development: potential energy surface (PES) generation and reaction rate constant calculations. Specifically, an automated PES generator code is used to investigate uncertainties in the low-temperature oxidation pathways of tetrahydrofuran. Refinement of the preliminary PESs generated automatically result in higher accuracy energetics from which we can draw conclusions about keto-hydroperoxide formation. Next, an existing automated reaction rate constant calculation code is employed to help explain uncertainties in the unimolecular decomposition of propionic acid. The code is well suited to handle complex multi-well systems. Ultimately, it was revealed the propen-1-diol plays a large role in methyl ketene formation at low-temperatures.Second, the two semi-automation techniques are combined to present the full methodology. In brief, preliminary PESs are spawned automatically, then additional quantum chemistry methods are applied to calculate molecular structure information and energetics. These properties are used to generate temperature and pressure dependent rate constants, which are incorporated into existing chemical mechanisms and validated against experimental data. The outlined approach is useful for aid in novel fuel development as it allows connections between molecular structure and global combustion behavior to be made. Finally, the versatility of the method is demonstrated exploring the ignition behavior 2-butanol and the sooting propensity of the methyl-cyclohexene isomers.

Electronic reproduction.
Ann Arbor, Mich. :
ProQuest,
2023

Mode of access: World Wide Web

ISBN: 9798438767428Subjects--Topical Terms:

649730
Mechanical engineering.
Subjects--Index Terms:

BiofuelsIndex Terms--Genre/Form:

542853
Electronic books.

Investigating the Fundamental Kinetics of BiofuelCombustion Behavior via a Semi-Automated, Theory-based approach.
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500 $a Advisor: Labbe, Nicole J.
502 $a Thesis (Ph.D.)--University of Colorado at Boulder, 2022.
504 $a Includes bibliographical references
520 $a Biofuels remain an important renewable energy source in many sectors including transportation. Implementation of biofuels introduces new challenges because their reactivity differs from traditional petroleum-based fuels. Kinetic modeling can improve the fundamental understanding of biofuel combustion. Developing a kinetic model requires detailed knowledge about the thermochemistry and transport properties of each species, and a characterization of all elementary reactions and their associated rates. Validating kinetic models with experimental datasets helps explain nuances in the chemistry and build confidence in the models. This thesis explores the fundamental kinetics of various biofuels using a semi-automated approach to build theory-based kinetic sub-mechanisms. These mechanisms are utilized to connect fundamental chemistry to global combustion behavior. The proposed methodology is applied to explore various biofuel ignition trends, speciation behavior, and emissions, demonstrating its versatility and robustness.First, existing predictive kinetic tools are utilized to speed up two major bottlenecks associated with theory-based mechanism development: potential energy surface (PES) generation and reaction rate constant calculations. Specifically, an automated PES generator code is used to investigate uncertainties in the low-temperature oxidation pathways of tetrahydrofuran. Refinement of the preliminary PESs generated automatically result in higher accuracy energetics from which we can draw conclusions about keto-hydroperoxide formation. Next, an existing automated reaction rate constant calculation code is employed to help explain uncertainties in the unimolecular decomposition of propionic acid. The code is well suited to handle complex multi-well systems. Ultimately, it was revealed the propen-1-diol plays a large role in methyl ketene formation at low-temperatures.Second, the two semi-automation techniques are combined to present the full methodology. In brief, preliminary PESs are spawned automatically, then additional quantum chemistry methods are applied to calculate molecular structure information and energetics. These properties are used to generate temperature and pressure dependent rate constants, which are incorporated into existing chemical mechanisms and validated against experimental data. The outlined approach is useful for aid in novel fuel development as it allows connections between molecular structure and global combustion behavior to be made. Finally, the versatility of the method is demonstrated exploring the ignition behavior 2-butanol and the sooting propensity of the methyl-cyclohexene isomers.
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650 4 $a Thermodynamics. $3 517304
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653 $a Combustion
653 $a Computational chemistry
653 $a Ignition
653 $a Oxygenates
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