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Theses/Dissertations

Open Access Dissertations

Kinetics

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Full-Text Articles in Engineering

Determining Detailed Reaction Kinetics For Nitrogen-And Oxygen-Containing Fuels, Nicole Jeanne Labbe Feb 2013

Determining Detailed Reaction Kinetics For Nitrogen-And Oxygen-Containing Fuels, Nicole Jeanne Labbe

Open Access Dissertations

With the emergence of new biorenewable transportation fuels, the role of heteroatoms in combustion has increased tremendously. While petroleum-based fuels are primarily hydrocarbons, many biorenewable fuels contain heteroatoms such as oxygen and nitrogen, introducing new challenges associated with toxic emissions. A fundamental understanding of the chemical kinetics of combustion of these heteroatomic fuels is necessary to elucidate the pathways by which these toxic emissions are formed and may be achieved through the development of combustion models. Reaction sets, the core of these combustion models, may be assembled for individual fuels through a balance of employing vetted rate constants from prior ...


Tuning The Properties Of Metal-Ligand Complexes To Modify The Properties Of Supramolecular Materials, Ian Henderson May 2012

Tuning The Properties Of Metal-Ligand Complexes To Modify The Properties Of Supramolecular Materials, Ian Henderson

Open Access Dissertations

Supramolecular chemistry is the study of discreet molecules assembled into more complex structures though non-covalent interactions such as host-guest effects, pi-pi stacking, electrostatic effects, hydrogen bonding, and metal-ligand interactions. Using these interactions, complex hierarchical assembles can be created from relatively simple precursors.

Of the supramolecular interactions listed above, metal-ligand interactions are of particular interest due to the wide possible properties which they present. Factors such as the denticity, polarizability, steric hindrance, ligand structure, and the metal used (among others) contribute to a dramatic range in the physical properties of the metal-ligand complexes. Particularly affected by these factors are the kinetic ...


Developing Reactive Molecular Dynamics For Understanding Polymer Chemical Kinetics, Kenneth D. Smith May 2009

Developing Reactive Molecular Dynamics For Understanding Polymer Chemical Kinetics, Kenneth D. Smith

Open Access Dissertations

One of the challenges in understanding polymer flammability is the lack of information about microscopic events that lead to macroscopically observed species, and Reactive Molecular Dynamics is a promising approach to obtain this crucially needed information. The development of a predictive method for condensed-phase reaction kinetics can provide significant insight into polymer ammability, thus helping guide future synthesis of fire-resistant polymers. Through this dissertation, a new reactive forcefield, RMDff, and Reactive Molecular Dynamics program, RxnMD, have been developed and used to simulate such material chemistry. It is necessary to have accurate description of chemical kinetics to describe quantitative chemical kinetics ...