Molecular movies and geometry reconstruction using Coulomb explosion imaging
MetadataShow full item record
Coulomb explosion imaging is a technique of imaging the structure of small molecules in the gas phase and their ultrafast dynamics by inducing the rapid ionization and dissociation of the molecule into its constituent atomic fragments. The momentum vectors of the atomic fragments facilitate the retrieval of the molecule's structure, however, few attempts at geometry reconstruction appear in the published literature, whose vague methodology casts serious doubts on the geometry reconstructions that have been performed, and motivating the need for an investigation into the feasibility of geometry reconstruction. We develop a method for the fast and precise reconstruction of triatomic molecular geometries by casting the task as a nonlinear constrained optimization problem. We use this method to investigate the uncertainty in geometry reconstructions as a function of measurement uncertainty as well as the existence and nature of multiple solutions to the geometry reconstruction problem. We map out the conditions under which molecular geometries may be accurately reconstructed and propose a framework for reconstructing geometries, and therefore producing molecular movies using Coulomb explosion imaging.
Cite this version of the work
Ali Ramadhan (2017). Molecular movies and geometry reconstruction using Coulomb explosion imaging. UWSpace. http://hdl.handle.net/10012/12190
Showing items related by title, author, creator and subject.
Hybrid Path Integral Monte Carlo/Molecular Dynamics Approach for the Simulation of Rigid Rotating and Translating Molecules Lou, Xichen (University of Waterloo, 2020-01-23)The path integral formulation of quantum statistical mechanics  is widely used for formulating the partition function and diverse thermodynamic properties. The basic objective of this thesis is to present the benchmark ...
Development of Sensitive In Vitro Assays to Assess the Ocular Toxicity Potential of Chemicals and Ophthalmic Products McCanna, David J. (University of Waterloo, 2009-04-27)The utilization of in vitro tests with a tiered testing strategy for detection of mild ocular irritants can reduce the use of animals for testing, provide mechanistic data on toxic effects, and reduce the uncertainty ...
Analysis of heat shock-, sodium arsenite- and proteasome inhibitor-induced heat shock protein gene expression in Xenopus laevis Young, Jordan T.F. (University of Waterloo, 2009-05-01)Previous studies have focused on the effect of individual stressors on hsp gene expression in eukaryotic organisms. In the present study, I examined the effect of concurrent low doses of sodium arsenite and mild heat shock ...