Merging ultrafast gas-phase diffraction experiment, theory, and machine learning for a new look at molecular dynamics
Abstract/Contents
- Abstract
- Understanding fundamental molecular behavior from first principles of quantum mechanics is crucial in developing a complete understanding of molecular dynamics and eventually chemical reactions. Chemistry is often defined by a change in molecular structure. Ultrafast gas phase diffraction is a primary probe of such fundamental molecular structure dynamics. This technique provides sufficient spatio-temporal resolution to produce ``molecular movies" of the quantum dynamics critical in chemical reactions. Directly inverting these measured diffraction patterns for the time-dependent molecular geometry directly has been intractable. This results in a so-called inverse problem. Traditionally, to explain the dynamics we employ complex \textit{ab initio} molecular dynamics simulations which we validate through comparisons to our measurement. This traditional methodology limits the capabilities of ultrafast gas-phase diffraction to the domain of dynamics that can be simulated, keeping much of the interesting and crucial molecular behavior out of reach. In this defense, I illustrate the strengths and weaknesses of traditional analysis methodologies through an investigation into the dissociative dynamics of nitrobenzene. This experiment was done at the SLAC MeV ultrafast electron diffraction facility. After, I introduce an analysis technique to retrieve the molecular geometry distribution $
Description
| Type of resource | text |
|---|---|
| Form | electronic resource; remote; computer; online resource |
| Extent | 1 online resource. |
| Place | California |
| Place | [Stanford, California] |
| Publisher | [Stanford University] |
| Copyright date | 2023; ©2023 |
| Publication date | 2023; 2023 |
| Issuance | monographic |
| Language | English |
Creators/Contributors
| Author | Hegazy, Kareem H |
|---|---|
| Degree supervisor | Bucksbaum, Philip H |
| Degree supervisor | Coffee, Ryan |
| Thesis advisor | Bucksbaum, Philip H |
| Thesis advisor | Coffee, Ryan |
| Thesis advisor | Dunne, Anthony Michael |
| Thesis advisor | Reis, David A, 1970- |
| Degree committee member | Dunne, Anthony Michael |
| Degree committee member | Reis, David A, 1970- |
| Associated with | Stanford University, School of Humanities and Sciences |
| Associated with | Stanford University, Department of Physics |
Subjects
| Genre | Theses |
|---|---|
| Genre | Text |
Bibliographic information
| Statement of responsibility | Kareem Hegazy. |
|---|---|
| Note | Submitted to the Department of Physics. |
| Thesis | Thesis Ph.D. Stanford University 2023. |
| Location | https://purl.stanford.edu/qz077fp1847 |
Access conditions
- Copyright
- © 2023 by Kareem H Hegazy
- License
- This work is licensed under a Creative Commons Attribution 3.0 Unported license (CC BY).
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