Chemistry Commons^™

Advancement Of Predictive Modeling Of Zeta Potentials (Ζ) In Metal Oxide Nanoparticles With Correlation Intensity Index (Cii), Andrey A. Toropov, Natalia Sizochenko, Alla P. Toropova, Danuta Leszczynska, Jerzy Leszczynski

Articles

It was expected that index of the ideality of correlation (IIC) and correlation intensity index (CII) could be used as possible tools to improve the predictive power of the quantitative model for zeta potential of nanoparticles. In this paper, we test how the statistical quality of quantitative structure-activity models for zeta potentials (ζ, a common measurement that reflects surface charge and stability of nanomaterial) could be improved with the use of these two indexes. Our hypothesis was tested using the benchmark data set that consists of 87 measurements of zeta potentials in water. We used quasi-SMILES molecular representation to take …

Chemical Synthesis And Biological Evaluation Of Benzimidazoles As Chemotherapeutics, Leonard Barasa

Theses and Dissertations

Nitrogen-containing heterocycles are among the most important structural motifs of chemical substances, which are well represented among natural products, and pharmaceuticals. The presence of nitrogen in heterocycles help to modulates physicochemical properties and the pKa profile of therapeutic leads.

Benzimidazole is a heterocyclic structure and a privileged scaffold that is routinely used during drug discovery efforts. The benzimidazole scaffold has structural similarity to purine which makes it a useful structural motif for the development of pharmaceutical or biological interesting molecules. Benzimidazole derivatives possess a wide variety of biological activities, including anti-bacterial, anti-cancer, and anti-inflammatory activities. Development of synthetic methods to …

Mechanism Of Nickel Phyllosilicate Formation By Laser Ablation In Liquid, Mallory G. John, Katharine M. Tibbetts

Chemistry Publications

No abstract provided.

High-Pressure Infiltration−Expulsion Of Aqueous Nacl In Planar Hydrophobic Nanopores, S. Zamfir, F. Moucka, D. Bratko

Chemistry Publications

Pressure-driven permeation of water in a poorly wettable material results in a conversion of mechanical work into surface free energy representing a new form of energy storage, or absorption. When water is replaced by a concentrated electrolyte solution, the storage capacity of a nanoporous medium becomes comparable to high-end supercapacitors. The addition of salt can also reduce the hysteresis of the infiltration/expulsion cycle. Our molecular simulations provide a theoretical perspective into the mechanisms involved in the process, and underlying structures and interactions in compressed nanoconfined solutions. Specifically, we consider aqueous NaCl in planar confinements of widths of 1.0 nm and …

From Neutral Aniline To Aniline Trication: A Computational And Experimental Study, G. L. Gutsev, H. A. López Peña, S. L. Mcpherson, Derrick Ampadu Boateng, B. R. Ramachandran, L. G. Gutsev, Katharine M. Tibbetts

Chemistry Publications

We report density functional theory computations and photoionization mass spectrometry measurements of aniline and its positively charged ions. The geometrical structures and properties of the neutral, singly, doubly, and triply positively charged aniline are computed using density functional theory with the generalized gradient approximation. At each charge, there are multiple isomers closely spaced in total energy. Whereas the lowest energy states of both neutral and cation have the same topology C₆H₅–NH₂, the dication and trication have the C₅NH₅–CH₂ topology with the nitrogen atom in the meta and para positions, …

Nanotoxicity Of Zrs3 Probed In A Bioluminescence Test On E. Coli Bacteria: The Effect Of Evolving H2s, Olga Zakharova, Alexander Gusev, Jehad Abourahma, Nataliia S. Vorobeva, Dmitry V. Sokolov, Dmitry S. Muratov, Denis V. Kuznetsov, Alexander Sinitskii

Department of Chemistry: Faculty Publications

Materials from a large family of transition metal trichalcogenides (TMTCs) attract considerable attention because of their potential applications in electronics, optoelectronics and energy storage, but information on their toxicity is lacking. In this study, we investigated the toxicity of ZrS3, a prominent TMTC material, toward photoluminescent E. coli bacteria in a bioluminescence test. We found that freshly prepared ZrS3 suspensions in physiological saline solution with concentrations as high as 1 g/L did not exhibit any toxic effects on the bacteria. However, ZrS3 suspensions that were stored for 24 h prior to the bioluminescence tests were very toxic to the bacteria …

Influence Of Conformational Restriction On The Antibacterial Activity And Ribosomal Selectivity Of Aminoglycoside Antibiotics, Michael Gabriel Pirrone

Wayne State University Dissertations

The ever-increasing threat posed by multidrug-resistant infectious bacteria necessitates

the development of novel antibiotics. Aminoglycoside antibiotics are growing in interest due to

their broad spectrum of activity, lack of known drug related allergies, low manufacturing cost,

and their well-studied mechanism of action. The simplification of rational drug design due to the

well-studied mechanism of action is the key to overcoming the issues presented by these drugs,

namely ototoxicity and nephrotoxicity.

A study of the effect of the conformation of the aminoglycoside ring I side chain is

described wherein it was discovered that an increase in a particular conformation augments the …

Preservation Of Soil Macro-Nutrients By Varying Plant Species, Harrison Pierce Hall

Natural Sciences Student Research Presentations

Conventional farming relies on the importing of fertilizers to make up for removed nutrients through conventional farming methods. The import of these nutrients is not sustainable. Alternative methods to conventional farming may allow us to shift to a more sustainable, or less destructive method of managing soil nutrients.

The Fabrication And Properties Of Magnetorheological Elastomers Employing Bio-Inspired Dopamine Modified Carbonyl Iron Particles, Yanfen Zhou, Lele Li, Wenyue Li, Shipeng Wen, Liang Jiang, Stephen Jerrams, Jianwei Ma, Shaojuan Chen

Articles

To obtain magnetorheological elastomers (MREs) with improved mechanical properties and exhibiting an enhanced magnetorheological (MR) effect, bio-inspired dopamine modification has been used to improve the functionality at the surface of carbonyl iron (CI) particles. Various techniques including x-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and transmission electron microscopy (TEM) were used to confirm that a polydopamine (PDA) layer of about 27.5 nm had been successfully deposited on the surface of the carbonyl iron particles prior to their inclusion in the MRE composites. The magnetic properties of PDA modified CI particles were shown to be almost the same as those …

Determination Of Lithium Ions In E-Cigarettes Using Inductively Coupled Plasma Optical Emission Spectroscopy (Icp-Oes) Technique, Kevin Folk, Rebecca Leibold, Ola Abuhamdeh, Mallorie Boron

Undergraduate Research Posters 2020

Electronic cigarettes (e-cigarettes) are nicotine devices that is made up of a power source (battery) and a heating element that both work to stimulate the vaporization of a flavored solution. This is then inhaled by the user. While e-cigarettes lack many of the toxic chemicals in tobacco cigarettes, their effects to human health remain unknown. This study aims to determine whether harmful oxidants are produced in electronic cigarettes using lithium batteries. For this purpose, reactive oxygen species (ROS) reactivity in the disposable components of Electronic Nicotine Delivery Systems (ENDS) associated with e-cigarette aerosols was analyzed by comparing new lithium ion …

Quantitative Nmr-Based Biomedical Metabolomics: Current Status And Applications, Alexandra A. Crook, Robert Powers

Department of Chemistry: Faculty Publications

Nuclear Magnetic Resonance (NMR) spectroscopy is a quantitative analytical tool commonly utilized for metabolomics analysis. Quantitative NMR (qNMR) is a field of NMR spectroscopy dedicated to the measurement of analytes through signal intensity and its linear relationship with analyte concentration. Metabolomics-based NMR exploits this quantitative relationship to identify and measure biomarkers within complex biological samples such as serum, plasma, and urine. In this review of quantitative NMR-based metabolomics, the advancements and limitations of current techniques for metabolite quantification will be evaluated as well as the applications of qNMR in biomedical metabolomics. While qNMR is limited by sensitivity and dynamic range, …

Methods Ofmaking And Using Lignin Derivatives, Mark Alan Helle, Chin Li Cheung

Department of Chemistry: Faculty Publications

Materials and methods for preparing reactive lignin and for preparing a bio-based adhesive are described herein.

Polarization-Independent Metasurface Lens Based On Binary Phase Fresnel Zone Plate, Jonathan Baine, Jing Tang, Xing Li

Department of Chemistry: Faculty Publications

Based on the binary phase Fresnel zone plate (FZP), a polarization-independent metasurface lens that is able to focus incident light with any polarization state, including circular, linear, and elliptical polarizations, has been proposed and investigated. We demonstrate that the metasurface lens consisting of metal subwavelength slits can operate in a wide bandwidth in the visible range, and has a higher focusing efficiency than that of an amplitude FZP lens without phase modulation. A multi-focus FZP metasurface lens has also been designed and investigated. The proposed lens can provide potential applications in integrated nanophotonic devices without polarization limitations.

Electron Density Reconstruction Of Lipids In The 𝐇𝐈𝐈 Phase, Plinio Rosales Lopez, David A. Ruiter, Paul Harper

Summer Research

Lipids are molecules that contain hydrocarbons and are the building blocks of the structure of biological cells. The lipids we study have a polar head (hydrophilic), a nonpolar tail (lipophilic) and are oil soluble. From a biophysical perspective, it is of great interest to study the electron density of these lipids in order to observe different characteristics like the phase change of the lipid structure. The electron density of the hexagonal phase (HII) was modeled this summer. This research has implications in finding a synthetic substitute for lung proteins. In addition, this research has implications in the biological field in …

Combating The Whitewashing And Male Bias Of The Chemistry Curriculum, Elizabeth Gorton, Harold Gee Iii, Herbert R. Fynewever

Summer Research

There are many more significant chemists of color and female chemists. Most textbooks don't include them, because the curriculum is based toward a white male perspective.

First Ionization Energy As The Asymptotic Limit Of The Average Local Electron Energy, Amer M. El-Samman, Egor Ospadov, Viktor N. Staroverov

Chemistry Publications

The first vertical ionization energy of an atom or molecule is encoded in the rate of exponential decay of the exact natural orbitals. For natural orbitals represented in terms of Gaussian basis functions, this property does not hold even approximately. We show that it is nevertheless possible to deduce the first ionization energy from the long-range behavior of Gaussian-basis-set wavefunc- tions by evaluating the asymptotic limit of a quantity called the average local electron energy (ALEE), provided that the most diffuse functions of the basis set have suitable shape and location. The ALEE method exposes subtle qualitative differences between seemingly …

Asymptotic Behavior Of The Average Local Ionization Energy In Finite Basis Sets, Amer M. El-Samman, Viktor N. Staroverov

Chemistry Publications

The average local ionization energy (ALIE) has important applications in several areas of electronic structure theory. Theoretically, the ALIE should asymptotically approach the first vertical ionization energy (IE) of the system, as implied by the rate of exponential decay of the electron density; for one-determinantal wavefunctions, this IE is the negative of the highest-occupied orbital energy. In practice, finite-basis-set representations of the ALIE exhibit seemingly irregular and sometimes dramatic deviations from the expected asymptotic behavior. We analyze the long-range behavior of the ALIE in finite basis sets and explain the puzzling observations. The findings have implications for practical calculations of …

Solid State Chemi-Resistors: A Promising Solution Of Heavy Metals In Africa, Munirat Idris

Africa Western Collaborations Day 2020 Abstracts

No abstract provided.

Expression And Cell Surface Re-Engineering Of Thrombomodulin On Macrophages, Mallorie L. Boron

ETD Archive

Thrombomodulin (TM) is a transmembrane glycoprotein that is primarily expressed on the surface of endothelial cells, where it serves as a receptor of thrombin for protein C activation, which regulates coagulation and inflammation. Research has revealed that TM is also expressed in immune cells, including monocytes and macrophages, however, its function is unclear. In this dissertation study, the TM expression in THP-1 monocytes upon their differentiation to macrophages was profiled. Due to the beneficial roles of TM, the protein has caught the attention to be used as a therapeutic. A recombinant form of TM can be expressed that contains EGF-like …

Determination Of Dynorphins And Tnf- A By Lc-Ms/Ms In Biological Samples: Applicable To Studying Inflammatory Mechanisms, Karthik Chandu

ETD Archive

Dynorphins are endogenous opioid peptides that have been implicated as initiators ofimmune and inflammatory response through upregulation ofinflammatory cytokine and chemokine production, as well having a role in glutamate-induced neuro-inflammation and neurotoxicity. Being extremely potent peptides, the physiologic concentrations of dynorphins are very low ranging from 0.16 pg/mL during the absence of a stimulus to 23.5 pg/mL when stimulated in disease condition. Previously published HPLC-mass spectrometry techniques have insufficient detection capabilities for quantification and detection ofdynorphins. As a result, immunoassay quantification has been the most utilized technique for analysis of dynorphins in physiologic samples. Although being sensitive, immunoassays have some …

Computational Modeling Of Coumarin Acidity, George Du Laney, Leah Knoor, Mark Muyskens

Summer Research

This summer’s research focused on the photoacidic behavior of hydroxylated coumarins.

A photoacid has two primary pKa values : ground state (pKa ) and excited state (pKa *). Computational modeling was used to predict these values.

Exploring The Scope And Limitations Of The Oxidative Deamination Of N-Acetyl Neuraminic Acid, Mohammed Bakr Hawsawi

Wayne State University Dissertations

Sialic acids are molecules of importance in the fields of carbohydrate chemistry and glycoscience, and their diversity make them even more attractive to scientific research. Modifications of sialic acid derivatives may lead to several biological and chemical features that can be utilized for medicinal purposes. The modern drug therapy is dependent on the chemical discoveries of potent and effective molecules. N-Acetyl neuraminic acid is the parent and most common molecule in sialic acid family that received considerable attention in glycochemical research. This dissertation explores the scope as well as the limitations of the Zbiral oxidative deamination of N-acetyl neuraminic acid …

Majestic - Prappe Metals Data, Brian Majestic

Chemistry and Biochemistry: Data Sets

No abstract provided.

In Situ Cultivation Of Potential Pah Degrading Bacteria From Coastal Sediment, Kyle Benkel

Honors Undergraduate Theses

Oil spills can introduce potentially carcinogenic pollutants, such as polycyclic aromatic hydrocarbons (PAHs), into coastal environments. Bioremediation uses the natural microorganisms in the environment to remove these pollutants. Traditional studies of these organisms are limited in the types of bacteria isolated due to the limitations of traditional culturing methods. In this study, diffusion chambers were used to culture and isolate potential PAH degrading bacteria from the coastal sediment obtained from the Chandeleur Islands. The diffusion chambers trapped bacteria in agar that contained 1 ppm benzo[a]pyrene. The bacteria were isolated from the diffusion chambers, and the 16S rRNA gene was sequenced …

Detection Of A Peptide Hormone - Somatostatin - Label-Free Split-Aptameric Probes, Charles A. Dowis

Honors Undergraduate Theses

Peptide hormones are important biomolecules that transduce downstream effects such as cell proliferation, regulation, and gene expression. Their levels have been upregulated in various disorders such as cancer, yet detection methods are lacking. We designed two split aptamer-based assays for the detection of a peptide hormone – Somatostatin (SST) – with different signal readouts: fluorescent readout based on light-up aptamers and the colorimetric readout of ABTS peroxidation from a G-quadruplex. We used an already selected split-aptamer –SSTA5–for SST for our designs and we had expected the developed detection systems to exhibit detection and quantification capabilities that would hopefully allow their …

Development Of A Computer Algorithm For Generation Of Primers For Nucleic Acid Sequence Based Amplification (Nasba), Rohit Karnati

Honors Undergraduate Theses

Nucleic acid sequence based amplification (NASBA) is a primer based isothermal method of RNA/DNA amplification. Currently, primer design for NASBA has been restricted to hand creating sequences of oligonucleotides that must follow a set of rules to be compatible for the amplification process. This process of hand-creating primers is prone to error and time intensive. The detection of mutants, post amplification, also offers a benefit in point of care scenarios and the design of hybridization probes for sequences in the region of amplification is also an erroneous and time intensive process. By creating a program to design primers and hybridization …

Synthesis Of Polyacrylic Acid - Dopamine Nanoparticles As Radical Scavengers For Antioxidant Applications, Russell D. Cox

Honors Undergraduate Theses

The antioxidant activity of novel drugs has been of increasing interest in recent years. Free radicals are linked as a cause to many diseases such as atherosclerosis and cancer,1 so development of drugs that can scavenge and break down free radicals is needed. One such potential solution is using dopamine, which is water-soluble and an antioxidant. However, the tendency of antioxidant drugs reacting undesirably with proteins and other biochemical compounds is a big issue for the drugs' antioxidant potential. One solution is by encapsulating the antioxidant compound in biocompatible polymer nanoparticles. In this project, dopamine is bound to the polymer …

Chemometric Analysis Of Multidimensional Fluorescence Data Recorded From Benzo[A]Pyrene Metabolites In Shpol'skii Like Matrixes, Mohammadreza Chehelamirani

Electronic Theses and Dissertations, 2020-2023

This dissertation extends the application of Shpol'skii spectroscopy to polar metabolites in polar organic solvents. For the first-time, we reported experimental evidence on the line-narrowing effect caused by primary alcohols on the spectral features of PAH metabolites at 77 K and 4.2 K. The effect of primary alcohols (RCH2OH) on the 77 K and 4.2 K fluorescence characteristics of PAH metabolites showed the best spectral narrowing when matching the length of the alkyl group (R) of the primary alcohol to the length of the n-alkane that best fitted the dimensions of the parent PAH. The spectral narrowing and the fluorescence …

Thermal Atomic Layer Deposition Of Silver Metal Films: Synthesis And Characterization Of Thermally Stable Silver Metal Precursors, Harshani Jayabahu Arachchilage

Wayne State University Dissertations

ABSTRACT

THERMAL ATOMIC LAYER DEPOSITION OF SILVER METAL FILMS: SYNTHESIS AND CHARACTERIZATION OF THERMALLY STABLE SILVER METAL PRECURSORS

by

HARSHANI JAYABAHU ARACHCHILAGE

August 2020

Advisor: Professor Charles H. Winter

Major: Chemistry (Inorganic)

Degree: Doctor of Philosophy

Traditional film deposition techniques such as PVD and CVD are widely used in the microelectronics industry. However, the lack of thickness control and conformality requirements limit these techniques for current and future applications. By contrast, ALD offers the deposition of ultra-thin conformal films with accurate thickness control due to the self-limiting growth behavior. Ag metal has the lowest resistivity (1.59 µΩ cm) of all …

Cr Reprograms Acetyl-Coa Metabolism And Induces Long-Chain Acyl-Coa Dehydrogenase And Crat Expression, Volha Mezhnina, Ryan Pearce, Allan Poe, Nikkhil Velingkaar, Artem Astafev, Oghogho P. Ebeigbe, Kuldeep Makwana, Yana Sandlers, Roman V. Kondratov

Chemistry Faculty Publications

© 2020 The Authors. Aging Cell published by the Anatomical Society and John Wiley & Sons Ltd. Calorie restriction (CR), an age delaying diet, affects fat oxidation through poorly understood mechanisms. We investigated the effect of CR on fat metabolism gene expression and intermediate metabolites of fatty acid oxidation in the liver. We found that CR changed the liver acylcarnitine profile: acetylcarnitine, short-chain acylcarnitines, and long-chain 3-hydroxy-acylcarnitines increased, and several long-chain acylcarnitines decreased. Acetyl-CoA and short-chain acyl-CoAs were also increased in CR. CR did not affect the expression of CPT1 and upregulated the expression of long-chain and very-long-chain Acyl-CoA dehydrogenases …