Physical Sciences and Mathematics Commons^™

Design Of Multi-Principal Element Materials Using A Combination Of First-Principles Calculations And Machine Learning, Zhaohan Zhang

McKelvey School of Engineering Theses & Dissertations

Multiple-principal element materials, including alloys (MPEAs), oxides and other compounds combine several elements on a sub-lattice, which increases the configurational entropy and contributes to their thermodynamic stability. The vast combinatorial design space of multi-principal element materials gives rise to diverse microstructures and unprecedent combination of properties. It also poses a challenge—how to rapidly screen MPEAs with stability and properties for targeted applications. Furthermore, fundamental composition-structure-property relationships in MPEAs are currently missing. In this dissertation, I have used MPEAs as a representative system and investigated the role of chemical composition on their phase-stability and mechanical properties. With a combination of first-principles …

Enantioselective Synthesis Of Enantioisotopomers With Quantitative Chiral Analysis By Chiral Tag Rotational Spectroscopy, Mitchell D. Mills, Reilly E. Sonstrom, Zoua Pa Vang, Justin L. Neill, Haley N. Scolati, Channing T. West, Brooks H. Pate, Joseph R. Clark

Chemistry Faculty Research and Publications

Fundamental to the synthesis of enantioenriched chiral molecules is the ability to assign absolute configuration at each stereogenic center, and to determine the enantiomeric excess for each compound. While determination of enantiomeric excess and absolute configuration is often considered routine in many facets of asymmetric synthesis, the same determinations for enantioisotopomers remains a formidable challenge. Here, we report the first highly enantioselective metal-catalyzed synthesis of enantioisotopomers that are chiral by virtue of deuterium substitution along with the first general spectroscopic technique for assignment of the absolute configuration and quantitative determination of the enantiomeric excess of isotopically chiral molecules. Chiral tag …

Synthesis And Physicochemical Characterization Of Noncentrosymmetric Quaternary Sulfides With Potential Nonlinear Optical Applications, Andrew J. Craig

Electronic Theses and Dissertations

In this work, several new quaternary sulfides were synthesized and investigated for their potential applications in optics. Chapter 1 provides an overview of nonlinear optical (NLO) materials in general, including their applications, ideal characteristics, current deficiencies, and strategies for the discovery of new candidate NLO materials, particularly those for use in the infrared (IR). Two families of compounds are investigated in this work, including Ln₃LiTS₇ (3-1-1-7) compounds and I₄-II-IV₂-VI₇ (4-1-2-7) diamond-like semiconductors (DLSs). All products were synthesized via traditional high-temperature, solid-state synthesis and their structures were solved and refined through single crystal …

Theory Of Aqueous Solvation: Uninterrupted, Cyclic Hydrogen-Bonding Essential For Accurate Keto-Enol Energies And Grotthuss Tautomerism Of Acetone, Mark Recznik

Electronic Theses and Dissertations

Keto-enol tautomerization (KET) is a fundamental process impacting a range of molecular phenomena in organic and biochemistry. However, the accurate computation of solution-phase KET energies remains a challenge, even for prototypical acetone.

In Part I, keto-enol tautomers of acetone were incorporated into solvent clusters that interact via uninterrupted, cyclic hydrogen-bonding (UCHB) networks. An empirical model was created to predict accurate KET energies, E_taut, of simple carbonyl compounds. Based on the availability of experimental data and structural simplicity, acetone was selected as a prototype. A discrete-continuum strategy was employed – accounting simultaneously for local noncovalent interactions and bulk-phase effects …

Lc-Ms/Tof Characterization And Stability Study Of Artesunate In Different Solvent Systems, Kogila Oke, Amos Mugweru

College of Science & Mathematics Departmental Research

Artemisinin (ART) is a sesquiterpene lactone and a popular malaria drug used in many parts of the world. Artesunate (ARTS) is a semi-synthetic derivative of ART with improved pharmacokinetic properties. However, the half-life of ARTS is less than an hour in vivo. The analysis of this drug in vitro in different solvent systems using LC-MS/TOF showed a solvent-driven breakdown. ARTS breakdown formed several derivatives, including dihydroartemisinin (DHA), artemether (ARTM) and DHA-dimer among others, at different rates in different solvent composition systems. The change in temperature from room temperature to physiological temperature (37 °C) was found to enhance the rate of …

Lc-Ms/Tof Characterization And Stability Study Of Artesunate In Different Solvent Systems, Kogila Oke, Amos Mugweru

College of Science & Mathematics Departmental Research

Artemisinin (ART) is a sesquiterpene lactone and a popular malaria drug used in many parts of the world. Artesunate (ARTS) is a semi-synthetic derivative of ART with improved pharmacokinetic properties. However, the half-life of ARTS is less than an hour in vivo. The analysis of this drug in vitro in different solvent systems using LC-MS/TOF showed a solvent-driven breakdown. ARTS breakdown formed several derivatives, including dihydroartemisinin (DHA), artemether (ARTM) and DHA-dimer among others, at different rates in different solvent composition systems. The change in temperature from room temperature to physiological temperature (37 °C) was found to enhance the rate of …

Design And Surface Modification Of Noble Metal-Based Nanocatalysts, Xuchun Wang

Electronic Thesis and Dissertation Repository

This thesis investigates approaches to modifying the surface structure of noble metal-based nanocatalysts. Noble metal-based nanocatalysts, such as Pt and Pd, play a significant role in heterogeneous catalysis due to their capabilities in activating the cleavage or formation of chemical bonds, but still suffer from the high-cost issue and unsatisfied catalytic performance due to too strong or too weak adsorption of intermediates. Considering the surface specificity of heterogeneous catalysis, Bi, a cheap metal, was used to modify the surface of Pt- and Pd-based nanocatalysts. This thesis aims to unveil the role of Bi in improving their catalytic performance from both …

Quantification Of Spent Coffee Ground Extracts By Roast And Brew Method, And Their Utility In A Green Synthesis Of Gold And Silver Nanoparticles, Brian G Yust, Niny Z Rao, Evan T Schwarzmann, Madisyn H Peoples

College of Life Sciences Faculty Papers

Nanotechnology has become increasingly important in modern society, and nanoparticles are routinely used in many areas of technology, industry, and commercial products. Many species of nanoparticle (NP) are typically synthesized using toxic or hazardous chemicals, making these methods less environmentally friendly. Consequently, there has been growing interest in green synthesis methods, which avoid unnecessary exposure to toxic chemicals and reduce harmful waste. Synthesis methods which utilize food waste products are particularly attractive because they add value and a secondary use for material which would otherwise be disposed of. Here, we show that spent coffee grounds (SCGs) that have already been …

Solid Electrolytes And Interface Design For High-Performance All-Solid-State Batteries, Shumin Zhang

Electronic Thesis and Dissertation Repository

All-solid-state batteries (ASSBs), in which solid superionic conductors are used as electrolytes to transport ions between cathode and anode, have been regarded as one of the most promising candidates for the next-generation energy storage technologies in electric vehicles (EVs), grid applications, etc. The advances of ASSBs over conventional lithium-ion batteries (LIBs) come from their inherent safety and high energy density, which benefits from the use of nonflammable solid electrolytes (SEs) to potentially enable metal anodes (such as Li metal or Na metal) and high-voltage cathode active materials (CAM) in ASSBs. Since that, the research and design of SEs have been …

Subtype-Selective Positive Modulation Of KCa2.3 Channels Increases Cilia Length, Young-Woo Nam, Rajasekharreddy Pala, Naglaa Salem El-Sayed, Denisse Laren-Henriquez, Farideh Amirrad, Grace Yang, Mohammad Asikur Rahman, Razan Orfali, Myles Downey, Keykavous Parang, Surya M. Nauli, Miao Zhang

Pharmacy Faculty Articles and Research

Small-conductance Ca²⁺-activated potassium (K_Ca2.x) channels are gated exclusively by intracellular Ca²⁺. The activation of K_Ca2.3 channels induces hyperpolarization, which augments Ca²⁺ signaling in endothelial cells. Cilia are specialized Ca²⁺ signaling compartments. Here, we identified compound 4 that potentiates human K_Ca2.3 channels selectively. The subtype selectivity of compound 4 for human K_Ca2.3 over rat K_Ca2.2a channels relies on an isoleucine residue in the HA/HB helices. Positive modulation of K_Ca2.3 channels by compound 4 increased flow-induced Ca²⁺ signaling and cilia length, while negative …

Purifications Of Iraqi Petroleum Using Ceramic Ball Nano Cobalt Nickel Ferrite Filter, Huda Jabbar, Enas Muhi, Tahseen Hussien

Karbala International Journal of Modern Science

Iraqi petroleum, especially from the Al-Ahdab, has a big problem resulting from its high percentage of heavy metals. In this paper, heavy metals were reduced or removed from Iraqi petroleum using a Ceramic Ball Nano Cobalt Nickel Ferrite Filter (BCNF), synthesized by combining kaolin and palm frond in a 30% ratio with Co0.8Ni0.2Fe2O4 nanoparticles in a various ratios (5, 10, 15, and 20%). The sol-gel technique prepared Co0.8Ni0.2Fe2O4 nanoparticles. The structure and magnetic properties of the material are described using X-RD, FT-IR, and VSM techniques. In addition, the water ab-sorption ratio and apparent porosity were assessed. The results show that …

Studying The Physical And Biological Characteristics Of Denture Base Resin Pmma Reinforced With Zro2 And Tio2 Nanoparticles, Fatin A. Asim, Entessar H.A. Al-Mosaweb, Wafaa A. Hussain

Karbala International Journal of Modern Science

Polymethyl methacrylate (PMMA) suffers from poor mechanical properties that limit its application in the bio-medical field. In this study, PMMA was reinforced with zirconium dioxide (ZrO2) and titanium dioxide (TiO2) nanopar-ticles; subsequently, the hardness, porosity, biocompatibility, bacterial adhesion, and colonization of the reinforced PMMA with various oxide nanoparticles were characterized. The results of this study indicated that reinforced material inhibits bacterial growth and decreases bacterial adhesion by decreasing porosity and increasing PMMA hardness. Based on the findings, 3 wt% PMMA-ZrO2 and 3 wt% PMMA-ZrO2 -TiO2 composites significantly inhibited bacterial growth and adherence while maintaining hemolysis PT and INR and enhancing …

C60 Hydrofullerene Induced Autophagy And Ameliorated Gfap In H2o2 Treated Human Malignant Glioblastoma U-373 Cell Line, Aryan M. Faraj, Can A. Agca, Victor S. Nedzvetsky, Artem A. Tykhomyrov

Karbala International Journal of Modern Science

Glioblastoma is one of the most combative astrocytoma that is resistant to chemotherapy and radiotherapy. This resistance makes it very difficult to treat. However, researches have shown that nanoparticles especially C60 hydrofullerene have antioxidant and anticancer activity. The effect of C60 hydrofullerene in cancer has been extensively studied; however, the potential regulation of autophagy and modulation of the Glial Fibrillary Acidic Protein (GFAP) gene has not been addressed in glioblastomas. Glioblastoma U-373 cell was treated with 0.5 µM of C60 hydrofullerene and/or 1 mM of hydrogen peroxide (H2O2) for 24 hours. This study demonstrated that C60 hydrofullerene and H2O2 significantly …

Improving Prediction Of Arabic Fake News Using Fuzzy Logic And Modified Random Forest Model, Tahseen A. Wotaifi, Ban N. Dhannoon

Karbala International Journal of Modern Science

Throughout the last few years, the world is witnessing the so-called age of social media, as there is a complete dependence on these sites for following up on events and activities. The problem is that the misinformation or fake news is always released at the appropriate time, so this false news spreads quickly and takes a very wide resonance. Although several studies are performed to determine English fake news, the identification of Arabic misinformation remains underdeveloped. This study aims to build an improved learning model for detecting fake news in the Arabic language. Unlike previous studies that depended on analyzing …

Synthesized Zinc Nanoparticles Via Pulsed Laser Ablation: Characterization And Antibacterial Activity, Sahar Naji Rashid, Kadhim A. Aadim, Awatif Sabir Jasim, Arshad Mahdi Hamad

Karbala International Journal of Modern Science

The pulsed laser ablation of a metallic target in the liquid (PLAL) is a modern and good method for creating a variety of nanomaterials that have piqued the interest of researchers in the last decade. It is used in this work to prepare zinc na-noparticles and zinc oxide nanoparticles (ZnPNs and ZnO NPs) using Nd: YAG laser with the two wavelengths (532 nm) and (355 nm) using the energies (600 mJ) and (500 mJ) respectively, and the number of the pulse (500, 600, 700, 800, and 900 Pulses); for each wavelength used in this work. The properties of the prepared …

A Successful Elimination Of Indonesian Sars-Cov-2 Variants And Airborne Transmission Prevention By Cold Plasma In Fighting Covid-19 Pandemic: A Preliminary Study, Muhammad Nur, Chairul A. Nidom, Setyarina Indrasari, Arif N. M. Ansori, Mohamad Y. Alamudi, Astria N. Nidom, Sumariyah Sumariyah, Eva Sasmita, Eko Yulianto, Andi W. Kinandana, Anwar Usman, Muhammad K. J. Kusala, Irine Normalina, Reviany V. Nidom

Karbala International Journal of Modern Science

Global infection and mortality rates have soared to millions due to SARS-CoV-2 human-to-human transmission from via droplets which then declared as pandemic. This study examined the created cold plasma equipment (CPE) effectiveness in reducing COVID-19 transmission in a confined space. CPE sucked air using a fan in a test chamber then pushed it into a cold plasma reactor. The results indicated that it was able to terminate all SARS-CoV-2 variants along with bacteria and fungi indoors by keeping it turned on for 30 minutes’ minimum. CPE was proven as safe and effective to hinder virus transmission with the acceptable ozone …

Polyaniline-Derivatives Based On Poly (Heterocyclic Diphenylamine) With Improved Electrochemical Stability And Processability, Mohammed Noifa Almtiri

Theses and Dissertations

Today, smart innovation has become an essential part of human life; thus, contemporary technologies are always looking for intelligent, responsive, and efficient materials to satisfy these demands. Consequently, synthetic "metals" or, more precisely, intrinsically conducting polymers (CPs) have begun to find a place as valuable and practical materials for a new generation of devices. Amongst all intrinsic conducting polymers, polyaniline (PANI) has attracted significant attention due to its outstanding air and moisture stability, simple preparation technique, and high electrical conductivity (chapter I).

Chapter II represents the synthesis of a new PANI derivative that contains a phenoxazine unit co-polymerized with p-phenylenediamine …

Success And Confidence In, Or Inclusive Of, Undergraduate Chemistry Students Surrounding A Collaborative Learning Intervention, Encouragement Of Metacognition, And A Multifaceted Scholarship Support Program, Maggie Erin Leake

Theses and Dissertations

Student success in chemistry has been linked to a wide range of factors. Some of these factors are familiar, easily quantified measures; colleges typically rely on factors like high school GPA and measures of aptitude to make admission decisions or set course prerequisites. Success in chemistry courses can be linked to these measures, and math aptitude scores in particular are often used as prerequisites for introductory chemistry courses. However, success in chemistry can also be affected by factors like motivation, peer interactions, sense of belonging, and metacognitive skill. Additionally, outcomes in chemistry and other STEM courses like math and physics …

Development And Characterization Of A Peanut-Shell Based Activated Carbon And The Outcomes Of A Hands-On Approach To Chemical Education, Danielle Pitre

Theses and Dissertations

Heavy metals are a recognized toxic environmental contaminant, even at very low concentrations. There have been well-known events in the last decade within the US of high amounts of lead in the drinking water supplies of cities, leading to detrimental effects within its population. Ways have been found to remove this metal, and others, from water with expensive adsorbents. The aim of the first part of this research was to create an inexpensive adsorbent from a waste material and modify it in such a way that it would be adept at removing heavy metals from water.

In Chapter I, we …

Editorial: Expansion Of The Genetic Code: Unnatural Amino Acids And Their Applications, Subhendu Sekhar Bag, Ishu Saraogi, Jiantao Guo

Chemistry Department: Faculty Publications

No abstract provided.

Intersections Of Environmentalism, Chemistry, And Racism: An Experimental Study Of Halobenzene Hydrogenolysis And Critical Communication Studies Of Equitable Learning Practices Rooted In Black Feminism, Lauren O. Babb

Electronic Theses and Dissertations

Increasing concentrations of fluorinated aromatic compounds in surface water, groundwater, and soil pose threats to the environment. Fundamental studies that elucidate mechanisms of dehalogenation for C-X compounds (where X represents a halide) are required to develop effective remediation strategies. For halogenated benzenes, previously published research has suggested that the strength of the C-X bond is not rate-determining in the overall rate of dehalogenation. Instead, the rate-determining step has been hypothesized to be adsorption of the C-X compound onto the surface of a catalyst. Building on this hypothesis, in this work, we examine the reaction kinetics of fluorobenzene conversion to benzene, …

Importance Of Glut Transporters In Disease Diagnosis And Treatment, Abdelrahman Ismail, Marina Tanasova

Michigan Tech Publications

Facilitative sugar transporters (GLUTs) are the primary method of sugar uptake in all mammalian cells. There are 14 different types of those transmembrane proteins, but they transport only a handful of substrates, mainly glucose and fructose. This overlap and redundancy contradict the natural tendency of cells to conserve energy and resources, and has led researchers to hypothesize that different GLUTs partake in more metabolic roles than just sugar transport into cells. Understanding those roles will lead to better therapeutics for a wide variety of diseases and disorders. In this review we highlight recent discoveries of the role GLUTs play in …

Context And Content Of Teaching Conversations: Exploring How To Promote Sharing Of Innovative Teaching Knowledge Between Science Faculty, Brittnee Earl, Karl Mertens, Susan E. Shadle, John P. Ziker

Chemistry and Biochemistry Faculty Publications and Presentations

Background: Change strategies may leverage interpersonal relationships and conversations to spread teaching innovations among science faculty. Knowledge sharing refers to the process by which individuals transfer information and thereby spread innovative ideas within an organization. We use knowledge sharing as a lens for identifying factors that encourage productive teaching-related conversations between individuals, characterizing the context and content of these discussions, and understanding how peer interactions may shape instructional practices. In this study, we interview 19 science faculty using innovative teaching practices about the teaching-focused conversations they have with diferent discussion partners.

Results: This qualitative study describes characteristics of the relationship …

Kinetics, Products, And Brown Carbon Formation By Aqueous-Phase Reactions Of Glycolaldehyde With Atmospheric Amines And Ammonium Sulfate, David O. De Haan, Alyssa A. Rodriguez, Michael A. Rafla, Hannah G. Welsh, Elyse A. Pennington, Jason R. Casar, Lelia N. Hawkins, Natalie G. Jimenez, Alexia De Loera, Devoun R. Stewart, Antonio Rojas, Matthew-Khoa Tran, Peng Lin, Alexander Laskin, Paola Formenti, Mathieu Cazaunau, Edouard Pangui, Jean-François Doussin

Chemistry and Biochemistry: Faculty Scholarship

Glycolaldehyde (GAld) is a C₂ water-soluble aldehyde produced during the atmospheric oxidation of isoprene and many other species and is commonly found in cloudwater. Previous work has established that glycolaldehyde evaporates more readily from drying aerosol droplets containing ammonium sulfate (AS) than does glyoxal, methylglyoxal, or hydroxyacetone, which implies that it does not oligomerize as quickly as these other species. Here, we report NMR measurements of glycolaldehyde’s aqueous-phase reactions with AS, methylamine, and glycine. Reaction rate constants are smaller than those of respective glyoxal and methylglyoxal reactions in the pH range of 3–6. In follow-up cloud chamber experiments, deliquesced …

Advanced Insights Regarding Both Micro- And Macro-Molecules In Various Environments: Showcasing The Local Mode Theory As A Powerful Tool., Alexis A. A. Delgado

Chemistry Theses and Dissertations

A majority of the research featured in my dissertation has involved the derivation of direct quantitative measures of intrinsic strength from quantum chemical calculations of molecular systems. In my works I applied Local Vibrational Mode Theory (LVMT) to 1) transform normal modes to local modes, via the elimination of all mode-mode coupling, to obtain local mode force constants (i.e. direct measures of intrinsic strength), 2) in combination with the Unified Reaction Valley Approach, unravel detailed information about bond breaking/formation processes that occur along a reaction, and 3) decompose individual normal modes into percentages of local mode contributions. This dissertation encompasses …

Green Approach For Iron Oxide Nanoparticles Synthesis: Application In Antimicrobial And Anticancer- An Updated Review, Norul Aini Zakariya, Wan Hafizah W. Jusof, Shahnaz Majeed

Karbala International Journal of Modern Science

Cancer and microbial infections create numerous challenges nowadays. Chemotherapy agents cause severe side effects, while microbial infections, especially multidrug-resistant bacterial strains hard to treat with available antibiotics. Therefore, this review provides an overview of the green synthesis of Iron oxide nanoparticles (IONPs) with their physicochemical properties and mechanism of action . The IONPs causes cytotoxicity and antimicrobial activity by causing oxidative distress through the production of Reactive Oxygen Species (ROS). The IONPs as an anticancer and antimicrobial agent may help to overcome the limitation of conventional treatments but needs toxicity evaluation before usage in clinical applications.

A High Yield Method For Protoplast Isolation And Ease Detection Of Rol B And C Genes In The Hairy Roots Of Cauliflower (Brassica Oleracea L.) Inoculated With Agrobacterium Rhizogenes, Qutaiba Shuaib Al-Nema, Ghazwan Qasim Hasan, Omar Abdulazeez Alhamd

Karbala International Journal of Modern Science

Protoplasts represent a unique experimental system for the circulation and formation of genetically modified plants. Here, protoplasts were isolated from genetically modified hairy root tissues of Brassica oleracea L. induced by the Agrobacterium rhizogenes strain (ATCC13332). The concentration of enzyme solutions utilized for protoplast isolation was 1.5 % Cellulase YC and 0.1 % Pectolyase Y23 in 13% mannitol solution, which resulted in high efficiency of isolation within 8 hours, in which the protoplast yield was 2 × 104 cells ml-1 and the percentage of viability was 72%. Each protoplast has one nucleus with a nucleation of 48%. A polymerase chain …

Relationships Of Magnetic Properties And Heavy Metals Content Of Guano In Bat Cave, South Sulawesi, Indonesia, Muhammad Arsyad, Vistarani Arini Tiwow, Meytij Jeanne Rampe, Henny Lieke Rampe

Karbala International Journal of Modern Science

Bat Cave is one of the caves with guano deposits in the Rammang-Rammang karst area, South Sulawesi, Indonesia. The guano deposits can indicate environmental changes in the cave. This study aims to analyze the magnetic properties and correlation between magnetic susceptibility and heavy metal content in guano. Sampling was carried out in Bat Cave, South Sulawesi, Indonesia, and magnetic susceptibility, XRD (mineralogy analysis), and XRF (heavy metal content analysis) were measured. The results showed that the guano sample contained superparamagnetic grains and stable single domain (SP-SSD) measuring -8m³/kg. The location of caves in karst areas and climate change …

Tapioca Starch In The Sol-Gel Synthesis Of Cobalt Ferrites With Divalent Cation Substitutions, Anuchit Hunyek, Chitnarong Sirisathitkul, Krit Koyvanich

Karbala International Journal of Modern Science

An aqueous solution of tapioca starch was successfully used as a chelating agent in the sol-gel synthesis of Co0.7Me0.3Fe2O4, where Me denotes Co, Mn, Cu, Ni, or Zn. The hysteresis loops of all sintered ferrites revealed ferrimagnetic properties. The saturation magnetization was reduced in Co0.7Cu0.3Fe2O4 and Co0.7Ni0.3Fe2O4 because of the ion substitutions with smaller magnetic moments. Interestingly, Co0.7Cu0.3Fe2O4 exhibited the highest saturation magnetization and the lowest coercive field. This result demonstrates the value addition of local agricultural products in controlling nanoparticle formation during sol-gel synthesis.

Investigating The Nuclear Properties Of 162-172 Er Isotopes Using Ibm-1, Sef, And Nee, Amal M. Al-Nuaimi, R.B. Alkhayat, Mushtaq Abed Al-Jubbori

Karbala International Journal of Modern Science

The energy levels of the ground state band (GSB), , and γ-bands for 162-172Er isotopes are calculated in this work by adopting the Interacting Boson Model (IBM-1), the Semi-Empirical Formula (SEF) and the New Empirical Equation (NEE). The GSB, , and γ-bands results revealed that IBM-1, SEF, NEE, and the available experimental data are all in agreement with certain variations. The NEE is more compatible with the experimental data than the IBM-1 and SEF calculations. This study demonstrates that the SEF and NEE equations are able to describe the energy spectra of Er isotopes in comparison to IBM-1. The Er …