Chemical Engineering Commons^™

Cluster Kinetics Modeling Of Glassforming Materials, Lisa Ann Brenskelle

LSU Doctoral Dissertations

In this work, a new model relating temperature and pressure to dielectric relaxation or viscosity of a glassformer is developed. The model is based upon cluster kinetics, reaction-like mechanisms describing interactions between glassformer monomers and their clusters. Mathematical solutions of population balance equations for monomer and cluster lead to molar concentrations in terms of rate coefficients of the reaction-like mechanisms. These are then related to viscosity or dielectric relaxation time through free volume theory. The resulting equations are tested against data for a variety of pure glassformers, fragile, non-fragile, large, and small molecules over a wide range of temperatures, pressures, …

A Comparison Of Alternating Minimization And Expectation Maximization Algorithms For Single Source Gamma Ray Tomography, R. Varma, S. Bhusarapu, J. A. O'Sullivan, M. (Muthanna) H. Al-Dahhan

Chemical and Biochemical Engineering Faculty Research & Creative Works

Lange and Carson (1984 J. Comput. Assist. Tomogr. 8 306-16) Defined Image Reconstruction for Transmission Tomography as a Maximum Likelihood Estimation Problem and Derived an Expectation Maximization (EM) Algorithm to Obtain the Maximum Likelihood Image Estimate. However, in the Maximization Step or M-Step of the EM Algorithm, an Approximation is Made in the Solution Which Can Affect the Image Quality, particularly in the Case of Domains with High Attenuating Material. O'Sullivan and Benac (2007 IEEE Trans. Med. Imaging 26 283-97) Reformulated the Maximum Likelihood Problem as a Double Minimization of an I-Divergence to Obtain a Family of Image Reconstruction Algorithms, …

Effect Of Hydrodynamic Multiplicity On Trickle Bed Reactor Performance, Werner Van Der Merwe, Willie Nicol, Muthanna H. Al-Dahhan

Chemical and Biochemical Engineering Faculty Research & Creative Works

Multiple Hydrodynamic States in Trickle Bed Reactors Have Been the Subject of Numerous Hydrodynamic Investigations. the Extent of Variation in the Hydrodynamic Parameters (Like Holdup and Pressure Drop) is Large and This Variation Can Be Expected to Have a Significant Impact on the Conversion in a Reaction System. This Study Presents Reaction Data for Α-Methyl Styrene Hydrogenation in a Trickle Bed Reactor over a Range of Conditions that Include Gas and Liquid Limitations. It is Seen that Liquid Flow Rate Variation Induced Hysteresis Has a Large Impact on the Conversion. for Gas-Limited Reactions, the Upper Branch of the Pressure Drop …

Sublethal And Killing Effects Of Atmospheric-Pressure, Nonthermal Plasma On Eukaryotic Microalgae In Aqueous Media, Ying Zhong Tang, Xin Pei Lu, Mounir Laroussi, Fred C. Dobbs

OES Faculty Publications

In-depth studies on the interaction of nonthermal plasmas with microorganisms usually focus on bacteria; only little attention has been given to their effects on more complex eukaryotic cells. We report here nonthermal plasma's effects on cell motility, viability staining, and morphology of eukaryotic microalgae, with three marine dinoflagellates and a marine diatom as major targets. The effects on motility and viability staining depended on the time of exposure to plasma and the species of microalgae. We observed a strong pH decrease in aqueous samples (marine and freshwater algal cultures, their culture media, and deionized water) after exposure to plasma, and …

Catalytic Wet Air Oxidation Of Mono Azo Dye Orange Ii: Catalyst Selection, Reaction Kinetics, And Modeling, Pinar Ozdural

Civil & Environmental Engineering Theses & Dissertations

Wastewaters generated as byproducts of dyeing processes are not treatable with conventional methods. It has been estimated that among the 900,000 tons of different dyes produced annually in the world, approximately 10–15% are lost in wastewater streams during manufacturing and processing operations. Once in rivers and streams, dyes cause major problems, such as reducing light penetration, or displaying toxic effects on aquatic life. Therefore, it is essential that dyes are removed from wastewaters before being discharged into the environment.

This study focuses on the catalytic wet air oxidation (CWAO) of Orange II, a mono azo dye used in large amounts …

Photocatalytic Oxidation Of Ethanol Using Macroporous Titania, Gibert Merle Magpantay

LSU Master's Theses

Photocatalytic oxidation (PCO) using TiO2 is a potential means of remediating poor indoor air quality that is attributed to low levels of volatile organic compounds (VOC). In this work, ethanol is chosen as a simple compound representative of VOC’s. The aim of this research is to establish a baseline for the photocatalytic activity of TiO2 in ethanol PCO as well as the photonic efficiency of the photoreactor. The PCO conversion could then be enhanced by using photocatalyst having a macroporous structure. A flat plate photoreactor, UV light delivery and a flow system was designed in this work to accomplish ethanol …

Characterization Of A Polymer Surface With Sequentially Immobilized Proteins, Anuradha Subramanian, Tarlan Mammedov, Karl E. Kador

Anuradha Subramanian Publications

To overcome the procoagulant processes on the surfaces of biomaterials, surface modifications have been undertaken to achieve hemocompatability characteristics that are comparable to the native endothelium. Our immediate goal in this paper is to design and develop strategies to inhibit thrombin activation on biomaterial surfaces. We will use biodurable polyurethane (PU) as the background polymer and synthesize biomaterial surfaces containing two immobilized recombinant proteins. To attain our objective, we have first undertaken the surface modification of biodurable polyurethane (chronoflex- AR) to enable the sequential immobilization of proteins via a bi-dentate bridge, a novel modification strategy. We have verified the creation …

Structure Property Relationships In Electron Donating Systems For Potential Photovoltaic Applications., Jonathan Moghal

Doctoral

Conjugated polymers are considered to be one-dimensional semiconductors. In conjugated polymers single and double bonds alternatively bond the carbon atoms along the polymer chain. The loosely bound electrons determine the electronic properties of conjugated polymers. In order to utilise the properties of conjugated polymers in terms of a photovoltaic (PV) device application an acceptor material must be added. The acceptor material used in this study is used in buckminsterfullerence (C60). C60 was selected for this purpose due to its size and the fact that it can accept up to six additional electrons. Ultrafast charge transfers from a conducting polymer onto …

Durability Of Perfluorosulfonic Acid And Hydrocarbon Membranes: Effect Of Humidity And Temperature, Vijay A. Sethuraman, John W. Weidner, Andrew T. Haug, Lesia V. Protsailo

Faculty Publications

The effect of humidity on the chemical stability of two types of membranes [i.e., perfluorosulfonic acid type (PFSA, Nafion 112) and biphenyl sulfone hydrocarbon type, (BPSH-35)] was studied by subjecting the membrane electrode assemblies (MEAs) to open-circuit voltage (OCV) decay and potential cycling tests at elevated temperatures and low inlet-gas relative humidities. The BPSH-35 membranes showed poor chemical stability in ex situ Fenton tests compared to that of Nafion membranes. However, under fuel cell conditions, BPSH-35 MEAs outperformed Nafion 112 MEAs in both the OCV decay and potential cycling tests. For both membranes, (i) at a given temperature, …

Enhanced Dielectric Properties In Single Crystal-Like Bifeo3 Thin Films Grown By Flux-Mediated Epitaxy, S.-H. Lim, M. Murakami, J. H. Yang, S.-Y. Young, Jason R. Hattrick-Simpers, M. Wuttig, L. G. Salamanca-Riba, I. Takeuchi

Faculty Publications

We have fabricated single crystal-like BiFeO₃ (BFO) thin films by flux-mediated epitaxy using pulsed laser deposition(PLD). The Bi–Cu–O flux composition and its thickness were optimized using composition spread, thickness gradient, and temperature gradient libraries. The optimized BFO thin films grown with this technique showed larger grain size of ∼2μm and higher dielectric constant in the range of 260–340 than those for standard PLD grown films. In addition, the leakage current density of the films was reduced by two orders of magnitude compared to that of standard PLD grown films.

The Role Of Filler-Matrix Interaction On Viscoelastic Response Of Biomimetic Nanocomposite Hydrogels, Alireza S. Sarvestani, Xuezhong He, Esmaiel Jabbari

Faculty Publications

The effect of a glutamic acid (negatively charged) peptide (Glu6), which mimics the terminal region of the osteonectin glycoprotein of bone on the shear modulus of a synthetic hydorgel/apatite nanocomposite, was investigated. One end of the synthesized peptide was functionalized with an acrylate group (Ac-Glu6) to covalently attach the peptide to the hydrogel phase of the composite matrix. The addition of Ac-Glu6 to hydroxyapatite (HA) nanoparticles (50 nm in size) resulted in significant reinforcement of the shear modulus of the nanocomposite (~100% increase in elastic shear modulus). The reinforcement effect of the Glu6 peptide, a sequence in the terminal region …

Parameter Estimation And Life Modeling Of Lithium-Ion Cells, Shriram Santhanagopalan, Qi Zhang, Karthikeyan Kumaresan, Ralph E. White

Faculty Publications

Lithium-ion pouch cells were cycled at five different temperatures (5, 15, 25, 35, and 45°C ), and rate capability studies were performed after every hundred cycles. The data were used with a simple physics-based model to estimate parameters that capture the capacity fade in the cell, with cycling. The weight of active material within each electrode was estimated as a function of time, using rate capability data at the C/33 rate. The C-rate for these cells is 1.656 A. The capacity fade due to the loss of active material and that due to the loss of cyclable lithium …

Thermal Model For A Li-Ion Cell, Karthikeyan Kumaresan, Godfrey Sikha, Ralph E. White

Faculty Publications

A thermal model for a lithium-ion cell is presented and used to predict discharge performance at different operating temperatures. The results from the simulations are compared to experimental data obtained from lithium-ion pouch cells. The model includes a set of parameters (and their concentration and temperature dependencies) that has been obtained for a lithium-ion cell composed of a mesocarbon microbead anode, LiCoO₂ cathode in 1 M LiPF₆ salt, in a mixture of ethylene carbonate, propylene carbonate, ethyl-methyl carbonate, and diethyl carbonate electrolyte. The parameter set was obtained by comparing the model predictions to the experimental discharge profiles obtained …

Analytical Expression For The Impedance Response For A Lithium-Ion Cell, Godfrey Sikha, Ralph E. White

Faculty Publications

An analytical expression to predict the impedance response of a dual insertion electrode cell (insertion electrodes separated by an ionically conducting membrane) is presented. The expression accounts for the reaction kinetics and double-layer adsorption processes at the electrode-electrolyte interface, transport of electroactive species in the electrolyte phase, and insertion of species in the solid phase of the insertion electrodes. The accuracy of the analytical expression is validated by comparing the impedance response predicted by the expression to the corresponding numerical solution. The analytical expression is used to predict the impedance response of a lithium-ion cell consisting of a porous LiCoO …

A Mathematical Model For A Lithium–Sulfur Cell, Karthikeyan Kumaresan, Yuriy Mikhaylik, Ralph E. White

Faculty Publications

A mathematical model is presented for a complete lithium–sulfur cell. The model includes various electrochemical and chemical (precipitation) reactions, multicomponent transport phenomena in the electrolyte, and the charge transfer within and between solid and liquid phases. A change in the porosity of the porous cathode and separator due to precipitation reactions is also included in the model. The model is used to explain the physical reasons for the two-stage discharge profiles that are typically obtained for lithium–sulfur cells.

Vibrations For Improving Multiphase Contact, Yogesh G. Waghmare

LSU Doctoral Dissertations

Present work demonstrates the use of vibrations to enhance performance of two multi-phase contacting systems: a bubble column for gas-liquid contacting (physical absorption) and a Piston Oscillating Monolith Reactor (POMR) for gas-liquid-solid contacting (catalytic reactions). In a bubble column reactor, enhancements of mass transfer coefficient and gas hold up were experimentally studied for the air-water system. Mass transfer coefficient enhancements up to 500% and gas hold-up improvements up to 200% were achieved under the application of low amplitude (0.5-2.5 mm) vibration at low frequencies (0-25 Hz). A fundamental theory was developed from first principles to explain these enhancements. The theory …

Novel Catalysts For The Production Of Co- And Co2-Free Hydrogen And Carbon Nanotubes By Non-Oxidative Dehydrogenation Of Hydrocarbons, Wenqin Shen

University of Kentucky Doctoral Dissertations

Non-oxidative dehydrogenation of hydrocarbons is an attractive alternative route for the production of CO- and CO₂-free hydrogen. It will satisfy a major requirement for successful utilization of polymer electrolyte membrane (PEM) fuel cells (< 10 ppm CO) and sequestering carbon as a potentially valuable by-product, carbon nanotubes (CNTs). Due to the deposition of carbon on the surface of catalyst particles during the reaction, catalyst performance, life-time, and purification of the generated carbon product, are significant issues to solve in order to make the process practically feasible. The scope of this thesis includes: the development of novel Fe, Ni, and Fe-Ni catalysts supported on a Mg(Al)O support to achieve improved catalytic performance with easily-purified CNTs; evaluation of catalysts for ethane/methane dehydrogenation at moderate reaction temperatures; and study of activation and deactivation mechanisms by a variety of characterization techniques including TEM, HRTEM, XRD, Mössbauer spectroscopy, and x-ray absorption fine structure (XAFS) spectroscopy. The Mg(Al)O support was prepared by calcination of synthetic MgAl-hydrotalcite with a Mg to Al ratio of 5. The catalysts were prepared either by conventional incipient wetness method or by a novel nanoparticle impregnation method, where the monodisperse catalyst nanoparticles were prepared in advance by thermal decomposition of a metal-organic complex in an organic-phase solution and then dispersed onto the Mg(Al)O support. Dehydrogenation of undiluted methane was conducted in a fix-bed plug-flow reactor. Before reaction, the catalysts were activated by reduction in hydrogen. Fe-based catalysts exhibit a higher hydrogen yield at temperature above 600ºC compared with monometallic Ni catalyst. FeNi-9 nm/Mg(Al)O, Fe-10 nm/Mg(Al)O and Fe-5 nm/ Mg(Al)O nanoparticle catalysts show much improved performance and longer life-times compared with the corresponding FeNi IW/Mg(Al)O and Fe IW/Mg(Al)O catalysts prepared by incipient wetness. 10 nm is the optimum particle size for methane dehydrogenation. Addition of Ni to Fe forming a bimetallic FeNi alloy catalyst enhances the catalytic performance at the temperatures below 650ºC. Metallic Fe, Ni, FeNi alloy and Fe-Ni-C alloy, unstable iron carbide are all catalytically active components. Catalysts deactivation is due to the carbon encapsulation. The carbon products are in the form of stack-cone CNTs (SCNTs) and multi-walled CNTs (MWNTs), depending on the reaction temperature and catalyst composition. The growth of CNTs follows a tip growth mechanism and the purity of cleaned CNTs is more than 99.5%.

Surfactant And Metal Sorption Studies By Functionalized Membranes And Quartz Crystal Microbalance, Abhay R. Ladhe

University of Kentucky Doctoral Dissertations

Functionalized membranes provide an elegant platform for selective separations and sorptions. In this dissertation, application of functionalized membranes for surfactant and metal sorption studies are discussed. Sorption behavior of surfactants is also studied using quartz crystal microbalance (QCM) and other techniques.

Adsorption of the ethoxylated surfactants on polymeric materials (cotton and polyester) and model gold surface was quantified from a non-aqueous siloxane based solvent (D5) and water. The role of ethylene oxide group and the effect of nature of polymeric materials on adsorption behavior was quantified and established. In the case of gold-water interface, the adsorption data was fitted to …

Identification Of Polycyclic Aromatic Hydrocarbons In The Supercritical Pyrolysis Products Of Synthetic Jet Fuel S-8 And Methylcyclohexane, Jorge Oswaldo Ona Ruales

LSU Doctoral Dissertations

Inside the pre-combustor fuel lines of future high-speed aircraft, at supercritical conditions, hydrocarbon fuels react to form polycyclic aromatic hydrocarbons (PAH) and eventually solid deposits. These deposits can block fuel lines and lead to undesirable effects for the aircraft operation. To elucidate the pathways that lead to the formation of PAH (and ultimately, solids formation), the identification of the PAH products generated by the reactions is critical. In this context, two fuels have been analyzed: synthetic jet fuel S-8 and methylcyclohexane. Synthetic jet fuel S-8 is important due to its non-petroleum origin. Methylcyclohexane is important due to its endothermic behavior. …

Adsorption And Photochemical Transformation Of Polycyclic Aromatic Hydrocarbons On Atmospheric Water Films, Jing Chen

LSU Doctoral Dissertations

Atmospheric water films affect the processing of chemicals in the atmosphere and have potential effects on human health and the environment. In this work, adsorption and photochemical transformations of gas-phase PAHs were studied in a flow-tube photo-reactor with a view to understanding the behavior of gas-phase PAHs occurring in thin water films such as those of aerosols and fog. Naphthalene and phenanthrene were chosen as model PAHs for this study. Bulk water-air and air-to-interface partition constants of naphthalene and phenanthrene were estimated from the experiments based on the dependence of the equilibrium uptake on the water film thickness. Theoretical computations …

Multiscale Dynamic Monte Carlo / Continuum Modeling Of Drying And Curing In Sol-Gel Silica Films, Xin Li

University of Kentucky Doctoral Dissertations

Modeling the competition between drying and curing processes in polymerizing films is of great importance to many existing and developing materials synthesis processes. These processes involve multiple length and time scales ranging from molecular to macroscopic, and are challenging to fully model in situations where the polymerization is non-ideal, such as sol-gel silica thin film formation. A comprehensive model of sol-gel silica film formation should link macroscopic flow and drying (controlled by process parameters) to film microstructure (which dictates the properties of the films).

This dissertation describes a multiscale model in which dynamic Monte Carlo (DMC) polymerization simulations are coupled …

Plasma Medicine, Mounir Laroussi, Alexander Fridman

Electrical & Computer Engineering Faculty Publications

Recent demonstrations of plasma technology in the treatment of living cells, tissues, and organs are creating a newfield at the intersection of plasma science and technology with biology and medicine - Plasma Medicine.

Reservoir Characterization Using Seismic Inversion Data, Subhash Kalla

LSU Doctoral Dissertations

Reservoir architecture may be inferred from analogs and geologic concepts, seismic surveys, and well data. Stochastically inverted seismic data are uninformative about meter-scale features, but aid downscaling by constraining coarse-scale interval properties such as total thickness and average porosity. Well data reveal detailed facies and vertical trends (and may indicate lateral trends), but cannot specify intrawell stratal geometry. Consistent geomodels can be generated for flow simulation by systematically considering the precision and density of different data. Because seismic inversion, conceptual stacking, and lateral variability of the facies are uncertain, stochastic ensembles of geomodels are needed to capture variability.

In this …

Model-Based Framework For Alloy Electrodeposition Processes, Miguel Eduardo Estrada

LSU Master's Theses

The electrodeposition of iron-group alloys has been widely studied due to their interest as materials used for their magnetic and thermo-physical properties. Models such as ternary NiCoFe and quaternary NiCoFeCu multilayer alloys have been previously developed to simulate mass transfer and reaction kinetics. The reactions involved in the models contain kinetic parameters such as rate constants and inverse Tafel slopes which are estimated using trial and error techniques. The previous models are limited to a set of kinetic parameters for each change in concentrations of the electrolyte. Although deposition behaviors such as anomalous codeposition are captured, functionalities to use the …

Evaluation Of Sweep Efficiency Of A Mature Co2 Flood In Little Creek Field, Mississippi, Didem Senocak

LSU Master's Theses

CO2 displacement is the most widely used EOR process, but poor sweep efficiency and large CO2 utilization rates are limitations to the economic and technical success of CO2 floods. Developing a methodology to maximize the sweep efficiency and minimize the CO2 utilization rate would greatly improve the economics of these fields. This thesis evaluates the sweep efficiency of a successful, late-in-life, continuous injection CO2 flood at the Little Creek Field, Mississippi. In this work, we evaluate several heterogeneity measures in terms of recovery efficiency and utilization rate. Core studies available from 41% of the wells in the field were used …

Experimental Study Of A Foam Flow In Horizontal Pipes: Two Flow Regimes And Its Implications, Miodrag Bogdanovic

LSU Master's Theses

Although foam has been widely used in many scientific and engineering applications, the current understanding of foam rheology in pipes is still very limited because of its complex nature. This experimental study, for the first time, investigates the flow rheology of foams in pipes by placing a special emphasis on two distinct foam flow regimes. A wide range of experimental conditions are examined in this study, which include five different surfactant formulations (Cedepal FA-406, Petrostep CG-50, Stepanform 1050, Aquet TD-600, and Ultra-Palmolive), three different surfactant concentrations (0.1, 1, and 5 wt %), two different pipe diameters (0.5 and 1 inch …

Sulphur Removal Using Regenerable Sorbents Of Rare Earth/Transition Metal Oxides, Vikram Reddy Kalakota

LSU Master's Theses

Hot gas desulfurization of gases from primary gasifier can be accomplished using sorbents composed Zn, calcium and transition metal oxide sorbents. The problem with metal oxide sorbents alone is that they are easily reduced at high temperature above 873 K to metallic state under reducing atmosphere decreasing their desulfurization capacity. Sorbents studied for hot gas desulfurization were based on Ce/La/M (M = transition metal) oxides and Ce/La/RE (RE = a rare earth) oxide. Sorbents were prepared using sol-gel method and the rare earth oxides were doped with transition metals using incipient wetness impregnation. Sulfidation experiments were carried out at 873 …