Doctoral Dissertations

Abstract

"Computational thermochemistry can be a complicated multistep process, but in recent years has become an equal partner with experiment. Many important molecules in combustion systems or in the atmosphere (such as short-lived radicals) are difficult to study experimentally. Predicting highly accurate thermochemistry is a key aspect in understanding these species. In this project, computational thermochemistry was developed into an automated streamlined procedure and then used to understand the methyl and ethyl peroxy families of radicals. This effort involved optimizing a standard workflow for computational thermochemistry. Computational thermochemistry generally requires numerous individual calculations whose cost and scalings vary widely. Conducting such tedious procedures manually can easily introduce errors. Here, a multifunctional code called EXATHERM was developed. A first generation with fixed procedures was implemented as a proof of principle and then a second generation that is more flexible was implemented via the module formalism of Python"--Abstract, page iv.

Advisor(s)

Dawes, Richard

Committee Member(s)

Whitefield, Philip D.
Parris, Paul Ernest, 1954-
Grubbs, Garry S.
Winiarz, Jeffrey G.

Department(s)

Chemistry

Degree Name

Ph. D. in Chemistry

Sponsor(s)

United States. Department of Energy. Division of Chemical Sciences
United States. Department of Energy. Argonne Site Office

Comments

The work at Argonne National Laboratory was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under Contract No. DE-AC02-06CH11357, through the Gas-Phase Chemical Physics Program (BR) and the Computational Chemical Sciences Program (DHB).

Publisher

Missouri University of Science and Technology

Publication Date

Summer 2019

Journal article titles appearing in thesis/dissertation

  • Reactive pathways in the bromobenzene-ammonia dimer cation radical: Evidence for a roaming halogen radical
  • An automated thermochemistry protocol based on explicity-correlated coupled-cluster theory: The methyl peroxy family

Pagination

x, 80 pages

Note about bibliography

Includes bibliographic references.

Rights

© 2019 Bradley Kenneth Welch, All rights reserved.

Document Type

Dissertation - Open Access

File Type

text

Language

English

Thesis Number

T 11606

Electronic OCLC #

1119723915

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