Chemical Engineering Commons^™

Surface Modifications Of Polymers Via Acidic Solutions, Brittany Stanley, Kenya Wallace

Research Horizons Day Posters

No abstract provided.

A Metal-Free Approach To Biaryl Compounds: Carbon-Carbon Bond Formation From Diaryliodonium Salts And Aryl Triolborates, Kuruppu Lilanthi Jayatissa

Dissertations and Theses

Biaryl moieties are important structural motifs in many industries, including pharmaceutical, agrochemical, energy and technology. The development of novel and efficient methods to synthesize these carbon-carbon bonds is at the forefront of synthetic methodology. Since Ullmann’s first report of stoichiometric Cu-mediated homo-coupling of aryl halides, there has been a dramatic evolution in transition metal catalyzed biaryl cross-coupling reactions.

Our work focuses on the discovery and development of an unprecedented reagent combination for metal-free cross-coupling. It is hypothesized that direct carbon-carbon bond formation occurs via a triaryl-λ³-iodane and that electrophile/nucleophile pairing is critical for success in the reaction. Proof-of-concept …

Parameter Estimation For Towed Cable Systems Using Moving Horizon Estimation, Liang Sun, Jeremy Castagno, John Hedengren, Randall Beard

Faculty Publications

This paper presents a strategy for optimal estimation of parameters for towed cable systems using moving horizon estimation (MHE). The main contributions of the work include a novel formulation of MHE using a dead-band that explicitly rejects measurement noise, real-time implementation results, and the investigation of time-varying stochastic disturbances as well as unknown yet constant disturbances. Further analysis is conducted on the observability and sensitivity of key parameters to determine which parameters can be estimated by the proposed approach using real-time streaming data from experiments. In addition to the real-time results, an offline multiobjective optimization is conducted to reveal the …

Mechanism And Kinetics Of Homogeneous Catalysis, Silei Xiong

Open Access Dissertations

A model-based approach using a diverse set of data including monomer consumption, evolution of molecular weight, and end-group analysis was employed to determine each of the reaction specific rate constants involved in 1-hexene polymerization process catalyzed by a family of group IV single-site catalysts. The primary set of elementary reaction steps included initiation, normal propagation, misinsertion, recovery from misinsertion, monomer independent and dependent chain transfer. Robust determination of kinetic constants and reaction mechanisms for a series of Group IV amine bis-phenolate complexes led to the development of several structure−activity relationships.^ For some of the catalysts of the bis-phenolate family the …

Optimal Design Of Hybrid Renewable Energy Systems, Alphonse Hakizimana, Joseph Scott

Chemical and Biomolecular Graduate Research Symposium

Utilization of renewable energy sources such as wind and solar can overcome environmental threats associated with fossil fuels. But expensive power producing and storage components are required to harness and store renewable energy. In addition renewable sources are intermittent, thus unreliable when used independently.

Alternative Sample Loading Preparation For Thermal Ionization Mass Spectrometry, Scott M. Husson, Brian Powell, Glenn Fugate, David Locklair, Joseph Mannion

Chemical and Biomolecular Graduate Research Symposium

This contribution describes a new sample loading method for Thermal Ionization Mass Spectrometry (TIMS), which is used in nuclear safeguards and non-proliferation efforts worldwide and is known as the “gold standard” in isotopic ratio measurements of plutonium. TIMS analysis is used to determine grades of nuclear material and the extent of enrichment at production sites. The current sample loading method for TIMS analysis is known as “bead-loading”. While it provides the lowest detection limit of any known method for plutonium analysis, bead-loading is a difficult, time consuming, and expensive method that results in up to 20% sample loss. The major …

Micro‐Textured Boron Nitride Nanoplatelet Modified Polyethylene Films, Ozgun Ozdemir, Amod A. Ogale

Chemical and Biomolecular Graduate Research Symposium

Linear low density polyethylene (LLDPE) micro‐textured films filled with boron nitride nanoplatelets (BNN) were produced by continuous melt extrusion. Nanoparticles displayed a significant extent of dispersion inside the matrix. The addition of BNN led to more than 10‐fold increase of the in‐plane thermal conductivity (TC) of the nanocomposite (7.7 W/m.K vs 0.3 W/m.K for pure LLDPE), and 1.3‐fold increase of through thickness TC. To increase the surface area available for convective heat transfer, micro‐textured films (T‐BNN) were produced from a micro‐patterned die. Nanoplatelets were aligned parallel to the film machine direction. Film stiffness and tensile strength are comparable to the …

Cellulose Nanofiber Composite Membranes For Water Purification, Nithinart Chitpong, Scott M. Husson

Chemical and Biomolecular Graduate Research Symposium

Global water demand continues to increase because of population growth, urbanization, and climate change. Since there are limited natural water resources, water purification systems play a critical societal role. Membrane technologies are used widely to improve water quality for beneficial use. Therefore, the development of new membranes is an active area of research in the water purification field.

Effect Of Co Adsorption And Coverage On Ethanol Production From Syngas, Anuradha Gundamaraju, Ming He, David A. Bruce

Chemical and Biomolecular Graduate Research Symposium

Concern over ever decreasing oil supplies, increasing levels of pollution and energy independence have been the primary driving forces behind significant efforts focused on the development of new technologies capable of increasing the production of alternative fuels. To-date, ethanol and to a lesser extent biodiesel have been the only alternative fuels or fuel additives to gain widespread use and be synthesized on a commercial scale. Currently, most of the World’s ethanol is produced from renewable biomass. The biomass feedstocks and fermentation broths used in ethanol production contain high amounts of water, and therefore, the energy efficiency of the process is …

Density Functional Theory Simulations Of Mofs Encapsulated-Catalyzed Systems, Jiazhou Zhu, Rachel B. Getman

Chemical and Biomolecular Graduate Research Symposium

The research is mainly on Computational Design of Highly Selective Transition Metal Catalysts Encapsulated by Metal-­‐Organic Frameworks for Butane Oxidation to 1-­‐Butanol. Metal Organic Framework (MOF) grown over a heterogeneous catalyst. Pores of framework allow only certain molecules of correct size, orientation, or chemical properties to access catalyst. The framework will force molecule into desired orientation where only the terminal atoms will “see” the catalyst. In our simulation we would like to use the helium ring to simulate the MOFs pores, since He is inert and exhibits the no chemical reactivity. The reaction we are looking into is butane oxidation …

Modification Of Liposome Release Characteristics With Metal Nanoparticles, Saptarshi Chakraborty, Christopher L. Kitchens

Chemical and Biomolecular Graduate Research Symposium

Gold nanoparticles have been getting increasing amount of attention due to their stability, optical properties and low toxicity in the field of consumer products and biomedicines. Gold nanoparticles with various surface chemistries have been synthesized in order to take advantage of the size, shape and morphology dependent properties of the nanoparticles which vary greatly from the bulk properties. These properties of gold nanoparticles have made them attractive in optical sensing, targeted drug delivery, bio imaging, chemical, catalytic and photo thermal applications. These surface functionalized nanoparticles were used to study nanoparticle-lipid bilayer interactions using lipid bilayer permeability studies, where permeability of …

Polymer Sensors For The Quantification Of Waterborne Uranium, C E. Duval, A F. Seliman, T A. Devol, S M. Husson

Chemical and Biomolecular Graduate Research Symposium

No abstract provided.

Development Of Anti-Fouling, Anti-Microbial Membranes By Chemical Patterning, Steven Weinman, Na Li, Viatcheslav Freger, Moshe Herzberg, Scott Husson

Chemical and Biomolecular Graduate Research Symposium

Over 1 billion people lack access to clean drinking water. Membranes are a tool that can help provide clean water to these people. However, treatment of impaired waters for beneficial use exposes the membranes to feed waters containing biological and abiotic species, which leads to fouling and loss of membrane productivity over time. Since reduction in flux due to fouling is one of the largest costs associated with membrane processes in water treatment, new coatings that limit fouling would have significant economic and societal impacts. Developing these advanced coatings is the focus of our work.

Carbon Fibers Derived From Bi-Component Precursors, Jing Jin, Amod A. Ogale

Chemical and Biomolecular Graduate Research Symposium

No abstract provided.

Conducting Polymer Microstructures And Composites For Supercapacitors, Kryssia P. Diaz-Orellana, Mark E. Roberts

Chemical and Biomolecular Graduate Research Symposium

To increase the performance of conducting polymer electrodes for supercapacitors by controlling polymer assembly, ion transport, electron transfer, and redox processes. The electrode morphology and electrochemical performance are studied.

Dendrimer-Guest Interactions: Challenging Conventional Wisdom, Ryan S. Defever, Sapna Sarupria

Chemical and Biomolecular Graduate Research Symposium

Solutions to many future challenges - including water purification, drug delivery, and energy storage - will require innovative new materials. Dendrimers are a class of materials with wide-ranging applications whose behavior is not fully understood. In many potential applications, dendrimers interact with small molecules. Our work focuses on describing the fundamental mechanisms governing the interactions between dendrimers and hydrocarbons using molecular modeling and computer simulations. A common view of dendrimer host-guest interactions is that the guest molecules are encapsulated in protected interior voids within the dendrimer structure. Our results present an alternative picture and show that the association of a …

Effect Of Process Variables On Mechanical And Transport Properties Of Carbon Fibers From Mesophase Pitch, Victor Bermudez, Amod Ogale

Chemical and Biomolecular Graduate Research Symposium

To obtain mesophase pitch-based carbon fibers with improved mechanical strength while retaining superior electrical and thermal properties by

i) Systematic investigation of the relationship between DDR versus longitudinal and transverse microstructure of mesophase MP fibers; and

ii) Developing a novel type of microstructure

Heterogeneous Catalysis Of Aqueous Phase Reforming Of Glycerol With First Principle Calculations And Molecular Dynamics Simulations, Tianjun Xie, Rachel B. Getman

Chemical and Biomolecular Graduate Research Symposium

No abstract provided.

Functional Clay Nanotubes And Composites, Yafei Zhao

Doctoral Dissertations

Tubular nanomaterials and their composites have been extensively studied in recent years in the fields of physics, chemistry, biology, and biomedicine. Carbon nanotube is the most commonly studied tubular nanomaterial; however, toxicity and high cost make it less attractive in industry and thus restricts its applications. Halloysite nanotubes, which are available in abundance in the United States as well as in other countries around the world, is a low-cost, unique and versatile aluminosilicate mineral with a chemical formula of Al4Si4O10(OH)8·nH2O. Basically, the halloysite tube diameter is around 50 nm and the length varies with different locations ranging from 0.4-1.5 μm. …

Investigating A Pilot Area In The Williston Basin Three Forks Formation To Determine The Optimal Inter-Well Spacing And Hydraulic Fracture Length To Maximize Economic Recovery, Adhikeshavan Ravee

Graduate Theses & Non-Theses

The objective of this work is to determine optimal inter-well spacing and hydraulic fracture length of the Three Forks assets in the Williston Basin operated by SM Energy. SM Energy is an independent exploration and production company with operations across North America, mainly in Texas and North Dakota. SM Energy recently switched to infill drilling development in their North Dakota assets and is interested in knowing the economically optimal number of wells that can be drilled per two-section drilling unit.

A simulation approach was taken in this research to address SM Energy’s issue. For research purposes a small pilot area …