Physical Sciences and Mathematics Commons^™

Computational Studies For Optimization And Design Of Extracting Agents For Separation Of Lanthanides And Actinides, Deborah Andrea Penchoff

Doctoral Dissertations

Rare earths and actinides are of great interest given their varied applications in energy conversion and storage, such as in catalysis and batteries, and for advanced technological applications related to optical and magnetic properties (including electronics and automotive), amongst others. Many of the rare earth elements are considered endangered species due to their unique properties which have no clear alternatives that will maintain performance for important applications. The optimal approach is to find readily available alternatives for critical materials to ensure a certain standard of living and quality of life for future generations, but it is very likely that reusing …

Probing The Size Dependent Chemical Properties Of Metals In Reduced Dimension, Xiangshi Yin

Doctoral Dissertations

Heterogeneously catalyzed reactions typically start with adsorption and dissociation of reactant molecules on the surface of a solid catalyst. In many instances, this is followed by surface diffusion of the adsorbed species, chemical reaction, and removal of the product molecule. According to the Sabatier principle, optimal catalytic performance requires that the bonding between the adsorbate molecule and the surface should neither be too strong nor too weak. This bonding strength is directly related to the catalyst’s surface electronic structure and hence, electronic structure modification would seem a promising approach for tuning catalytic activity.

There have been many studies along this …

Speciation Behavior Of Americium Higher Oxidation States For The Separation Of Americium From Curium, Catherine Lynn Riddle

UNLV Theses, Dissertations, Professional Papers, and Capstones

Several countries are currently expanding the use of nuclear energy as a method for the safe generation of carbon free energy and a number are evaluating starting up a nuclear power program. Closed fuel cycle technologies may be key to waste reduction and a sustainable nuclear energy future and to support the development of more efficient fuel cycles, the investigation of the chemical properties of key actinides is at the forefront of separations research. In this work the characterization of higher oxidation states of americium (Am) has been performed using spectroscopic methods. Americium in the formal oxidation state of Am(V) …

A Theoretical Study Of Interaction Of Nanoparticles With Biomolecule, Chunhui Liu

Dissertations, Master's Theses and Master's Reports - Open

Many types of materials at nanoscale are currently being used in everyday life. The production and use of such products based on engineered nanomaterials have raised concerns of the possible risks and hazards associated with these nanomaterials. In order to evaluate and gain a better understanding of their effects on living organisms, we have performed first-principles quantum mechanical calculations and molecular dynamics simulations. Specifically, we will investigate the interaction of nanomaterials including semiconducting quantum dots and metallic nanoparticles with various biological molecules, such as dopamine, DNA nucleobases and lipid membranes.

Firstly, interactions of semiconducting CdSe/CdS quantum dots (QDs) with the …

First-Principles Study Of The Electric Field Effect On The Water-Adsorbed Rutile Titanium Dioxide Surface, Abraham L. Hmiel

Legacy Theses & Dissertations (2009 - 2024)

TiO₂ is a semiconducting material that has been used extensively in many industrial applications, and recently has become a candidate for photocatalytic water splitting, fuel cell anode support materials, sensors, and other novel nanodevices. The interface of TiO2 with water, historically well-studied but still poorly understood, presents a ubiquitous environmental challenge towards the ultimate practical usefulness of these technologies. Ground-state density functional theory (DFT) calculations studying the characteristics of molecular adsorption on model surfaces have been studied for decades, showing constant improvement in the description of the energetics and electronic structure at interfaces. These simulations are invaluable in the …