Other Chemistry Commons^™

Ab Initio Methyl Linoleate Bond Dissociation Energies: First Principles Fishing For Wise Crack Products, Zachary Ryan Wilson

MSU Graduate Theses

With the prices of petroleum reflecting demand for this finite resource, attention has been turned to alternative sources of energy. Biodiesel, defined as fatty acid methyl esters (FAMEs), exhibits many of the same properties as conventional diesel but is derived from biological sources. FAMEs are subsequently thermally cracked to form more light-weight petrochemical products. I aim to further understand the thermal cracking procedure, at an atomic-level, in hopes that this may aid in future engineering of viable fuels. I studied the effective computational modeling of bond disassociations in the FAME methyl linoleate. Bond dissociation in a 44-reaction database with known …

A Computational Study Of Silver Doped Cdse Quantum Dots, Heather Gaebler

Theses and Dissertations (Comprehensive)

Due to quantum dot’s ability to emit photons when subjected to light of sufficient energy, they have become optimal candidates for biomedical research and for optoelectronic applications. Fascination towards quantum dots arises from the fact that their properties are easily fine-tuned through a variety of different techniques. Electronic doping is a popular technique used to control the properties of quantum dots through the addition of different elements.

Via density functional theory calculations, this work investigated how the structural energies and HOMO-LUMO gaps were altered by the addition of impurity atoms. First, interstitial and substitutional doping styles were investigated at 0 …