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Articles 1 - 5 of 5
Full-Text Articles in Chemistry
Nanosecond Infrared Laser Ablation Dynamics, Achala Priyadarshani Deenamulla Kankanamalage
Nanosecond Infrared Laser Ablation Dynamics, Achala Priyadarshani Deenamulla Kankanamalage
LSU Doctoral Dissertations
Laser ablation dynamics encompasses studies of fundamental physical processes of mid infrared laser ablation. Understanding the mechanisms of IR laser desorption and ionization can lead to improvements in laser ablation-based techniques and expansion of their applications. Control of material removal ensures both accuracy and precision of the laser ablation-based techniques. The laser ablation mechanism in the studied wavelength region, is a process of water vaporization and photothermal disruption of tissue. Glycerol was used as the ablation target to establish the methods. Experiments were first aimed at developing methods to monitor material removal during ablation using a 2.94 µm wavelength mid-IR …
Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath
Computational Study Of The Reactions Of Heteroatomic Compounds On Ceo2, Suman Bhasker Ranganath
LSU Doctoral Dissertations
The mechanisms of ambient-temperature reactions of heteroatomic compounds catalyzed by ceria (CeO2), an archetypical reducible oxide, for enzyme mimetics, environmental protection, and chemical synthesis are investigated in this dissertation using theoretical methods. CeO2 is modeled with thermodynamically stable low-index surfaces exposed by commonly studied ceria thin films and nano particles. To understand phosphatase-like dephosphorylation activity, stable adsorption states and surface reactions of model phosphates are examined. Binding of the central P-atom to surface lattice oxygen (Olatt) supplemented by phosphoryl O-Ce interaction is the only stable adsorption state for the un-dissociated molecule. Deprotonation of phosphate monoesters, …
Adsorption And Reconfiguration Of Amphiphiles At Silica-Water Interfaces: Role Of Electrostatic Interactions, Van Der Waals Forces And Hydrogen Bonds, Yao Wu
LSU Doctoral Dissertations
The ability to explore and predict metastable structures of hybrid self-assemblies is of central importance for the next generation of advanced materials with novel properties. As compared to their thermodynamically stable forms, the kinetically stabilized materials show improved functionality potentially over their stable counterparts. The self-assembly processes usually originate from weak intermolecular interactions, involving a dynamic competition between attractive and repulsive interactions. These weak forces, including van der Waals (vdW), electrostatic interaction and the hydrogen bonding (H-bonding), can be tuned by external stimuli, e.g., confinement, temperature and ionization, and consequently driving hybrid materials into different configurations. It is challenging to …
Application Of X-Ray Grating Interferometry To Polymer/Flame Retardant Blends In Additive Manufacturing, Omoefe Joy Kio
Application Of X-Ray Grating Interferometry To Polymer/Flame Retardant Blends In Additive Manufacturing, Omoefe Joy Kio
LSU Doctoral Dissertations
X-ray grating interferometry is a nondestructive tool for visualizing the internal structures of samples. Image contrast can be generated from the absorption of X-rays, the change in phase of the beam and small-angle X-ray scattering (dark-field). The attenuation and differential phase data obtained complement each other to give the internal composition of a material and large-scale structural information. The dark-field signal reveals sub-pixel structural detail usually invisible to the attenuation and phase probe, with the potential to highlight size distribution detail in a fashion faster than conventional small-angle scattering techniques. This work applies X-ray grating interferometry to the study of …
Accelerated Broadband Spectra And Attosecond Charge Migration Simulations Using Real-Time Time-Dependent Density Functional Theory, Adam S. Bruner
Accelerated Broadband Spectra And Attosecond Charge Migration Simulations Using Real-Time Time-Dependent Density Functional Theory, Adam S. Bruner
LSU Doctoral Dissertations
In this dissertation, the calculations of light-matter interactions offer insight into the structure and dynamical response of electrons in molecular systems. Such information is useful for characterizing molecules, electronic structure, photochemistry, photomaterials, and a host of other applications. In the first part of this work, simulations of broadband absorption spectra are accelerated by the use of Pad´e approximanants of Fourier Transforms and dipole decomposition. Electronic absorption spectra from valence and core levels are obtained using time-dependent methods and compared to results from established perturbative techniques. In addition, core level absorption spectra are calculated for a nickel porphyrin and shown to …