Chemical Engineering Commons^™

Modeling Chemical Degradation And Proton Transport In Perfluorosulfonic Acid Ionomers, Milan Kumar

Doctoral Dissertations

The ionomer-membrane interface in a membrane electrode assembly connects the catalyst and membrane and allows hydrated protons to move between the catalyst and membrane. The continuous operation of the polymer membrane electrolyte fuel cell at high temperature and/or in frequent freeze/thaw cycles leads to membrane degradation and delamination of the interface, which lower the proton conductivity. In this dissertation, we modeled the chemical degradation and proton conductivity of perfluorosulfonic acid (PFSA) ionomers by ab initio calculations and macroscopic modeling. All ab initio calculations were performed using Gaussian 03 suites of program by employing B3LYP/6-311++G** method/basis set. The macroscopic modeling involves …

Bioreactor System Designs For Lipase-Catalyzed Synthesis Of Saccharide- Fatty Acid Esters In Solvent-Free Media, Ran Ye

Doctoral Dissertations

As nontoxic biobased surfactants derived from plant oils and cellulose or starch, saccharide-fatty acid esters are widely used in cosmetics, food, and pharmaceutical industries due to their biocompatibility, biodegradability as well as antimicrobial activity. Generally, saccharide-fatty acid esters are synthesized chemically under high pressure, temperature and the presence of alkaline or acid catalysts leading to low-quality products (chemo-degradation of double bonds and oxygenated moieties) and large amounts of byproducts. In contrast, biocatalytic synthesis enhances sustainability: near-ambient pressure and temperature, the absence of toxic, acids and bases catalysts, and improved selectivity of products. For lipase-catalyzed synthesis under nearly anhydrous conditions, the …

Dynamics Of Polymeric Solutions In Complex Kinematics Bulk And Free Surface Flows: Multiscale/Continuum Simulations And Experimental Studies, Arash Abedijaberi

Doctoral Dissertations

While rheological and microstructural complexities have posed tremendous challenges to researchers in developing first principles models and simulation techniques that can accurately and robustly predict the dynamical behaviour of polymeric flows, the past two decades have offered several significant advances towards accomplishing this goal. These accomplishments include: (1). Stable and accurate formulation of continuum-level viscoelastic constitutive models and their efficient implementation using operator splitting methods to explore steady and transient flows in complex geometries, (2). Prediction of rheology of polymer solutions and melts based on micromechanical models as well as highly parallel self-consistent multiscale simulations of non-homogeneous flows. The main …

Multi-Scale Modeling Of Polymeric Materials: An Atomistic And Coarse-Grained Molecular Dynamics Study, Qifei Wang

Doctoral Dissertations

Computational study of the structural, thermodynamic and transport properties of polymeric materials at equilibrium requires multi-scale modeling techniques due to processes occurring across a broad spectrum of time and length scales. Classical molecular-level simulation, such as Molecular Dynamics (MD), has proved very useful in the study of polymeric oligomers or short chains. However, there is a strong, nonlinear dependence of relaxation time with respect to chain length that requires the use of less computationally demanding techniques to describe the behavior of longer chains. As one of the mesoscale modeling techniques, Coarse-grained (CG) procedure has been developed recently to extend the …

Investigation Of Hydrodynamic Scaling Relationships In Shallow Spouted Beds, Irma Deytia Lima Rojas

Doctoral Dissertations

Important global hydrodynamic relationships for shallow spouted beds of high-density particles were characterized in terms of three features: minimum spouting velocity, overall bed pressure drop at minimum spouting velocity; and fountain height. Spouted bed literature is sparse for shallow beds (static particle depth to bed diameter ≤ 1) and beds with heavy particles (density > 3000 kg/m³). Correlations for such beds were developed here by varying column diameter, static bed height, particle diameter, particle density, gas density and gas flow in an ambient temperature and pressure bed.

The degree of correlation between each of the observed hydrodynamic features and …

Protein Engineering For The Enhanced Photo-Production Of Hydrogen By Cyanobacterial Photosystem I, Ifeyinwa Jane Iwuchukwu

Doctoral Dissertations

Photosystem I (PSI) from plants, algae, and cyanobacteria can mediate H2 evolution in vivo and in vitro. A simple, self-platinization procedure that permits stable PSI-mediated H2 evolution in vitro has been developed. The H2 evolution capabilities of PSI from Thermosynechococcus elongatus have been characterized. This organism utilizes cytochrome c6 (cyt c6) as the e- donor to P700. Using a solution-based, self-organized platinization of the PSI nanoparticles, this study demonstrates a sodium ascorbate-cyt-PSI-Pt-H2 electron transport and proton reduction system that yields light-dependent H2. The system was thermostable with H2 evolution increasing up to 55°C. In addition, stability studies have shown the …

Roles Of Non-Thermal Plasma In Gas-Phase Glycerol Dehydration Catalyzed By Supported Silicotungstic Acid, Lu Liu

Doctoral Dissertations

Acrolein is an indispensable chemical intermediate with a rising demand in recent years. The concern of the increase of propylene prices due to the shrinking supply of nonrenewable crude oil makes the acid-catalyzed gas-phase glycerol dehydration to acrolein a prime candidate for research. Our analysis showed that the sustainable acrolein production from glycerol was both technically and economically viable. Alumina2700^® (Al) and Silica1252^® (Si) loaded with silicotungstic acid (HSiW) possessed distinct features while provided equally good acrolein yield (73.86mol% and 74.05mol%, respectively) optimally.

Due to the unique non-equilibrium characteristics, non-thermal plasma (NTP) could promote a variety of chemical …

The Economic Potential Of The All-Vanadium Redox Flow Battery With A Focus On State Of Charge, Elizabeth Hope Mouron

Chancellor’s Honors Program Projects

No abstract provided.

Sustainability Analysis Of Personal Transportation For Near Urban Commuting, Michelle Everett, Michael Pickelsimer, Virginia Browning, William R. Henson, James R. Hall Jr., Yue Cao, Justin Ridenour, Theodore Ansink, James Wilson, Eugene Ng, Matthew Atchley, Scott Teeters, David Irick, Leon Tolbert, Chris Cherry, Robert Counce, Paul D. Frymier

Faculty Publications and Other Works -- Mechanical, Aerospace and Biomedical Engineering

The goal of this P3 project was to test three hypotheses: 1) there exists a vehicle or class of vehicles that can be effectively used to replace a car for near-urban commuting and short range transportation in cities of similar population, topology and traffic volume as Knoxville, TN with significantly less environmental impact than a typical automobile, 2) this vehicle has the appropriate capacity, convenience, and comfort such that people who are not likely to use other forms of alternate transportation will adopt it, and 3) between a fuel cell hybrid and fully battery electric, one of the two designs …

Design Of Equipment For The Study Of Non-Isothermal Flow In Polymer Fluid, Opeoluwa Oluwaseun Kolawole

Masters Theses

The polymer industry is an ever growing industry, and, as it grows, companies are continuously looking for ways to study and understand the behaviors of polymers in relation to the processing and production. This is to ensure the production of high quality products and to improve existing products.
An important parameter during polymer processing is temperature. Temperature control affects several rheological parameters such as viscosity, and in turn the quality of the final products. Frictional or viscous heating is a very important part of polymer processing and occurs in almost every polymer processing operation.
The objective of this research is …