Engineering Commons^™

Molecular-Level Modeling Of Proton Transport In Aqueous Systems And Polymer Electrolyte Membranes: A Reactive Molecular Dynamics Study, Myvizhi Esai Selvan

Doctoral Dissertations

Proton exchange membrane (PEM) fuel cells are an eco-friendly power source that has great potential to reduce our oil dependence for our stationary and transportation applications. In order to make PEM fuel cells an economically viable option, further effort is needed to improve proton conduction under wide operating conditions and reduce the cost of production. Design and synthesis of novel membranes that have superior characteristics require a fundamental molecular-level understanding of the relationship between the polymer chemistry, water content and proton conduction. The performance of a fuel cell is influenced by the electrochemical and molecular/proton transport processes that occur at …

Halloysite Clay Nanotubes For Controlled Delivery Of Chemically Active Agents, Elshard Abdullayev

Doctoral Dissertations

In this work we explored the capabilities of halloysite nanotubes as capsules for encapsulation and controlled delivery of the chemically and biologically active substances. Halloysite is a two-layered aluminosilicate which has a predominantly hollow tubular structure in the submicron range and is chemically similar to kaolinite [1, 2].

In the first section of this work, we analyzed the structure of the halloysite nanotubes as well as its capability to encapsulate and deliver biologically and chemically active agents, similarities and differences between release characteristics of different agents and how these differences relate with their chemical structure. Models were used to describe …

An Adaptive Nonparametric Modeling Technique For Expanded Condition Monitoring Of Processes, Matthew John Humberstone

Doctoral Dissertations

New reactor designs and the license extensions of the current reactors has created new condition monitoring challenges. A major challenge is the creation of a data-based model for a reactor that has never been built or operated and has no historical data. This is the motivation behind the creation of a hybrid modeling technique based on first principle models that adapts to include operating reactor data as it becomes available.

An Adaptive Non-Parametric Model (ANPM) was developed for adaptive monitoring of small to medium size reactors (SMR) but would be applicable to all designs. Ideally, an adaptive model should have …

Molecular Simulations Of Adsorption And Diffusion In Metal-Organic Frameworks (Mofs), Ruichang Xiong

Doctoral Dissertations

Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have received great interest since they were first synthesized in the late 1990s. Practical applications of MOFs are continuously being discovered as a better understanding of the properties of materials adsorbed within the nanopores of MOFs emerges. One such potential application is as a component of an explosive-sensing system. Another potential application is for hydrogen storage.

This work is focused on tailoring MOFs to adsorb/desorb the explosive, RDX. Classical grand canonical Monte Carlo (GCMC) and molecular dynamic (MD) simulations have been performed to calculate adsorption isotherms and self-diffusivities of …

Multi-Scale Simulation Of Linear, Short-Chain Polyethylene Liquids Under Flow Conditions, Jun Mo Kim

Doctoral Dissertations

The rheological and structural properties of polymeric liquids cannot be condensed within a single numerical model. They should be described within hierarchical, multi-level numerical models in which each sub-model is responsible for different time and length scales; atomistic, mesoscopic, and continuum. In this study, the rheological and structural properties of linear, short-chain polyethylene liquids were investigated from the classical atomistic level to the mesoscopic and continuum levels of description. At the atomistic level of description, nonequilibrium molecular dynamics (NEMD) simulations of linear, short-chain polyethylene liquids spanning from C16H24 to C128H256 were performed to advance our knowledge of fundamental characteristic of …

Analysis Of Conjugated Polymer Nanotubules Formed By Template Wetting Nanofabrication, Steven D. Bearden Jr.

Doctoral Dissertations

Semiconducting and optoelectric conjugated polymers have potential in micro and nano-electronic applications. Their widely tunable physical conformations and orientations make these polymers ideal material for engineering small scale devices. The polymers have been incorporated into several electronic devices including light-emitting diodes, solar cells, and field-effect transistors. Widespread adoption of these materials will not be a reality until the issues of poor device performance, short lifespans, and device degradation are resolved.

Nanostructures have been demonstrated to have improvements in molecular ordering and electronic transport. In the work presented here, tubular nanostructures of conjugated polymers fabricated by the template wetting nanofabrication process …

The Functionalization Of Single Wall Carbon Nanotubes For Bioapplications, Pu Zhang

Doctoral Dissertations

"In the past few years, the functionalization of carbon nanotubes has received considerable attention due to their extraordinary mechanical, electrical, optical and thermal properties. Using single wall carbon nanotube as a platform in bioanalytical and biomedical applications has also been extensively studied. This dissertation consists of four papers. In the first paper, various methods to functionalize single wall carbon nanotubes with immobilized enzyme for bioanalytical application were investigated. It was found that the covalent functionalization method was not an ideal methodology for enzyme addition neither in terms of enzyme loading amount nor activity retention compared to other methods. Use of …

Identifying Multiple Steady States In The Design Of Reactive Distillation Processes, Thomas Karl Mills

Doctoral Dissertations

"Global homotopy continuation is used to identify multiple steady states in ideal reactive flash and reactive distillation systems involving a reaction of the form A+B [symbol for <--> C taking place in the liquid phase. The choice of specifications has an influence on the existence of multiple solutions for both the flash and the column. For the flash, specification of the heat input or withdrawal can give rise to multiplicities while specification of the split fraction does not. Specification of one internal energy balance variable and one external material balance variable does not produce multiplicities in the column; however, specification of …

Synthesis And Characterization Of Metal Decorated Bamboo Structured Carbon Nanotubes For Hydrogen Storage, Sean Charles Mickey

Doctoral Dissertations

"Although hydrogen has been considered as a viable alternative fuel, the storage systems used to contain the hydrogen must be improved for large scale use. A variety of conceivable storage options exist ranging from compressed gas, cryogenic liquid, chemical solid state storage, and adsorptive surfaces. Carbon nanotubes (CNTs) provide a potentially viable option for hydrogen storage applications as a high surface area, lightweight media for adsorptive storage, but do not efficiently store hydrogen at ambient temperatures. Metal hydrides, on the other hand, are able to store large weight percents of hydrogen in a chemical solid state, but generally have unfavorable …