Physical Sciences and Mathematics Commons^™

Elucidating The Pd Active Sites Of Bimetallic Gold-Palladium Catalysts Using Chemisorption And Titration Techniques, Andrew T. Boucher

Electronic Theses and Dissertations

A bimetallic nanoparticle catalyst combines two different metals on an oxide support, which can increase the selectivity towards useful products that may be too tightly bound to a monometallic catalyst. To explore the surface properties of such a system, we made a group of four PdAu bimetallic catalysts with varying gold mass loadings to compare with a parent Pd catalyst. The parent catalyst was synthesized using ion exchange, and gold was added to this parent Pd catalyst using incipient wetness impregnation (IWI) to create four bimetallic catalysts. All catalysts were characterized using H₂ and CO chemisorption in tandem with …

Addressing Learning Gaps In Acid-Base Chemistry Using Novel Three-Dimensional Models With Learning Module, Gabrielle Marie Grimes

Theses and Dissertations

Teaching scientific concepts is very complex and includes the discussion and use of different models that support students’ understanding of particle-level interactions and behavior of chemical phenomena. The presented research describes the development of three-dimensional acid-base models and an accompanying learning module to support students’ understanding of the autoionization of water, acidic strength, pH, and Ka in aqueous acid-base chemistry. The model set includes acid and base models embedded with magnets and removable hydrogen atoms or hydroxide groups to model particle-level interactions. The magnetic models allow students to investigate particle-level processes with student-built models of aqueous acid and base systems. …

Studying The Stability Of Collagen/Heparin Coatings To Be Used In Cell Therapy Applications, Gavin Mussino

Biological Sciences Undergraduate Honors Theses

This honors thesis aims to investigate the reusability and performance of cell coatings for cell therapy applications. Cell therapy, which involves the use of human cells to repair or replace damaged tissues, holds immense potential for medical advancements. However, ensuring the survival and functionality of transplanted cells remains a significant challenge. We focused on studying the effectiveness of coatings applied to cells for improved cell growth and viability. The research project involved the preparation of the coatings using a layer-by-layer method and the subsequent seeding of cells. The coated cells were then subjected to a series of experiments to assess …

Leveraging Non-Covalent Interactions Between Small Organic Molecules And Inorganic Scaffolds In The Design Of Advanced Materials, Jonathan Lefton

Chemistry Theses and Dissertations

Powder diffraction is a powerful tool for studying crystal structures, especially as it relates to interactions of small organic molecules with inorganic compounds. The first part of this dissertation involves small organic ligands interacting with metal-organic framework, MOF-74. The first and simplest iteration involves the crystal structure solution of a neat, liquid loading of n-propylmercaptan to the open metal sites within the MOF-74 pores. Later studies investigate the leveraging of a similarly sized bitopic ligand in the solution loading of 1,2-ethanedithiol, which results in the amorphization of MOF-74. Having no crystallinity, amorphous or severely defected materials can be a …

The Investigation Of Singlet Fission From The Perspective Of Hierarchy Of Pure States (Hops), Tao (James) Chen

Chemistry Theses and Dissertations

This thesis provides a preliminary investigation of singlet fission from the perspective of Hierarchy of pure states (HOPS), which provides a numerical exact solution for the investigation of a series of open quantum systems. Since the inception of the concept of singlet fission about half a century ago, this photo-physical process has attracted the attention of a multitude of researchers and has been extensively studied theoretically and experimentally. However, these previous methods for the investigation of singlet fission focus more or less on tackling the underlying mechanisms of singlet fission from the perspective of perturbation. So far, the HOPS method …

The Investigation Of Singlet Fission From The Perspective Of Hierarchy Of Pure States (Hops), Tao (James) Chen

Chemistry Theses and Dissertations

This thesis provides a preliminary investigation of singlet fission from the perspective of Hierarchy of pure states (HOPS), which provides a numerical exact solution for the investigation of a series of open quantum systems. Since the inception of the concept of singlet fission about half a century ago, this photo-physical process has attracted the attention of a multitude of researchers and has been extensively studied theoretically and experimentally. However, these previous methods for the investigation of singlet fission focus more or less on tackling the underlying mechanisms of singlet fission from the perspective of perturbation. So far, the HOPS method …

Implementation And Assessment Of A Course-Based Undergraduate Research Experience (Cure) In General Chemistry, Alissa Potts

College of Science and Health Theses and Dissertations

Course-based undergraduate research experiences (CUREs) are growing in popularity in the chemistry community to replace traditional laboratory courses. This approach creates a research experience for a larger number of students than traditional research mentorship experiences offered at universities. CUREs can help students take ownership of projects, learn to design and troubleshoot experimental setups, problem-solve experiments that don’t have a “known answer”, and gain confidence in the laboratory. To assess the effectiveness of a general chemistry laboratory-based CURE course with DePaul students, the Experimental Design Ability Test (EDAT) and the Meaningful Learning in the Laboratory Instrument (MLLI) survey were given to …

New Methods For Core-Hole Spectroscopy Based On Coupled Cluster Theory, Megan Simons

Chemistry Theses and Dissertations

X-ray absorption spectra (XAS) is a method used to investigate atomic local structure and electronic states. Coupled cluster method is a numerical method used for describing many-body systems and electron correlation in a wavefunction. When equation-of-motion coupled cluster is used in XAS calculations, the ground state is applied to the excitation operator, which excites or ionizes the electron. This causes a large orbital relaxation error, normally ~5 eV, which leads to the need for triple excitations in order to obtain accurate results.

This dissertation introduces a coupled cluster method that uses "transition potential" reference orbitals to reduce the orbital relaxation …

The Novel Chlorination Of Zirconium Metal And Its Application To A Recycling Protocol For Zircaloy Cladding From Spent Nuclear Fuel Rods, Breanna K. Vestal

Doctoral Dissertations

A novel protocol has been developed for the chemical removal of zirconium alloy (Zircaloy) cladding from spent nuclear fuel rods and subsequent isolation and purification of nuclear-grade zirconium chloride derived therefrom. This protocol is based on the chemistry developed from two new scientific findings.

First, two new oxidative chlorination reactions have been discovered for zirconium metal. In both solvents, zirconium can be quantitatively chlorinated at temperatures less than 150°C, with the operative equations seen below. In sulfur monochloride, the reaction is completed in 2 – 4 hours via surface etching, exhibiting 0^th order kinetic behavior. The elemental sulfur byproduct …

Synthesis And Characterization Of Rhenium 2,2′-Pyridylnaphthyridine Metal Complexes, Benjamin F. Solomon

Honors Theses

Rhenium (Re) is a group 7 heavy 5d transition metal in the same family as manganese (Mn) and technetium (Tc). Re-carbonyl complexes are known to be catalysts for many different kinds of reactions from C-C bond formation to reduction reactions like CO₂ reduction (CO₂RR)^1,2. With this in mind, we have prepared a set of six Re-carbonyl complexes of 2,2′-pyridyl-1,6-naphthyridine (1,6- pynap) and 2,2′-pyridyl-1,8-naphthyridine (1,8-pynap), a redox non-innocent ligand containing a bpy moiety as well as an additional aryl nitrogen binding location at which another metal-ligand bond could form. We have synthesized these complexes as precursors …

Microscale Chemical Manipulation And Imaging Using Photoactive Molecules And Light, Uroob Haris

Chemistry Theses and Dissertations

Chemical manipulation with light has been an active and growing area of research with important implications in materials science, biotechnology, and environmental science. From early investigations of light sensitive materials for photography in the 19^th century, to printing billions of transistors on a semiconductor chip in present day, scientists have gained a deep understanding of photochemistry and the processes that allow us to harness light for everyday applications. In this work, we explore microscale fabrication and molecular imaging using light and photoactive molecules as foundational tools. We develop a visible-light mediated technique for high resolution microscale chemical lithography comprising …

Exploring Protein Conformations And Functions Through Molecular Dynamics Simulations And Machine Learning, Hao Tian

Chemistry Theses and Dissertations

Proteins are essential biomacromolecules that perform a variety of critical functions in living organisms. The tertiary structure of a protein plays a crucial role in its biological activity as it determines how the protein interacts with other molecules. Consequently, understanding protein conformation and function is an important area of research with implications in medicine, biotechnology, and other fields.

The first part of this dissertation focuses on protein allostery, a process by which proteins transmit perturbations caused by binding at one site to a distal site, thereby regulating activity. With the development of computational methods like molecular dynamics simulations and machine …

Modeling Excited State Processes In Molecular Aggregates By Constructing An Adaptive Basis For The Hierarchy Of Pure States, Leonel Varvelo

Chemistry Theses and Dissertations

Simulating excitation energy transfer (EET) in molecular materials is of crucial importance for the development of and understanding of materials such as organic photovoltaics and photosynthetic systems and further development of novel materials. The Hierarchy of Pure States (HOPS) is an exact framework for the time evolution of an open quantum system in which a hierarchy of stochastic wave functions are propagated in time. The adaptive HOPS (adHOPS) method achieves size-invariant scaling with the number of simulated molecules for sufficiently large aggregates by using an adaptive basis that moves with the excitation through the material. To demonstrate the power of …