Chemistry Commons^™

Identification Of New Disinfection Byproducts In Drinking Water And Impacts Of Algae, Md. Tareq Aziz

Theses and Dissertations

The disinfection of water has been hailed as one of the most important triumphs for public health in the 20th century. Drinking water treatment plants produce safe drinking water by inactivating microorganisms through the use of disinfectants, including chlorine, chloramine, chlorine dioxide, UV irradiation, and ozone. However, these disinfectants also produce toxic disinfection by-products (DBPs), through reactions with natural organic matter and anthropogenic pollutants, as well as bromide and iodide present in source waters. The presence of bromide and iodide results in the formation of bromo- and iodo-DBPs which are much more toxic than DBPs containing chlorine. DBPs are always …

Machine-Learning Classification To Predict The Dimensionality Of Hybrid Organic-Inorganic Halide Perovskites, Yatiwelle Koralalage Samuditha Sandaru Yatiwella

Theses and Dissertations

Low dimensional hybrid perovskites have demonstrated remarkable performance in photovoltaic applications, primarily due to their exceptional optical and electronic properties. As the search for potential candidates for novel materials continues, understanding the structure of these materials is crucial for investigating their stability. In this study, we implement a framework to find novel material based on a machine-learning model. The machine learning model was trained to predict the dimensionality of the polyhedral network based on the connectivity of the polyhedral network in different directions. The polyhedral connectivity of low-dimensional structures can be classified into three dimensions: 0D, 1D, and 2D. This …

Dissolved Oxygen Dynamics And Nutrient Cycling In Marine And Lacustrine Benthic Communities, Corrianna R. Boucher

Theses and Dissertations

The delivery of biodetritus to the sediment water interface supports a complex series of biogeochemical reactions collectively referred to as early diagenesis. From the abyssal ocean to littoral freshwater ecosystems, this work explores the dynamics of these reactions in deep ocean detrital aggregates and lacustrine benthic algal mats. In the ocean, periods of increased export flux to abyssal depths increase the organic carbon export as aggregates to the seafloor while in littoral freshwater, proliferations of benthic algae such as Microseira wollei have grown to fill much of the shallow water column they inhabit.

Data collected at Station M (Sta. M) …

Computational Studies Of Bond Dissociation Energies And Organic Reaction Mechanisms, Shehani Thishakkya Wetthasinghe

Theses and Dissertations

This dissertation presents the progress of two independent projects. Chapter 2 and Chapter 3 focus on the first project, which involves material exploration utilizing machine learning techniques. We explore the potential use of cobaltocenium (CoCp⁺₂) derivatives as metal cations in anion exchange membranes (AEMs) for alkaline fuel cells, highlighting their superior thermal and alkaline stability compared to ammonium derivatives. The stability of CoCp⁺₂ can be fine-tuned by varying the substituent groups attached to the cyclopentadienyl ring (Cp) in CoCp⁺₂ .These derivatives encompass a variety of electron-donating and electron-withdrawing groups as substituents on both …

Adsorption Performance Of Mg0.33ni0.33co0.33fe2o4 Nanoparticles Doped With Gadolinium And Lanthanum For Lead (Ii) Removal, Mariam Rabaa, Amani Aridi, Ghassan Younes, Ramadan Awad

BAU Journal - Science and Technology

The issue of water pollution has become a major concern in recent times, and the need for effective strategies for treating contaminated water sources has become more urgent. One promising approach that has been gaining attention in the field of wastewater treatment is the use of nano-ferrites. In this regard, novel Mg_0.33Ni_0.33Co_0.33La_xFe_2-xO₄ and Mg_0.33Ni_0.33Co_0.33Gd_xFe_2-xO₄ nanoparticles (NPs), where x = 0.00, 0.01 and 0.08, were synthesized to test their adsorption performance for the removal of Pb (II). The structural …

Effects Of Hydrogen/Deuterium Exchange On Protein Stability In Solution And In The Gas Phase, Yousef Haidar, Lars Konermann

Chemistry Publications

Mass spectrometry (MS)-based techniques are widely used for probing protein structure and dynamics in solution. H/D exchange (HDX)-MS is one of the most common approaches in this context. HDX is often considered to be a “benign” labeling method, in that it does not perturb protein behavior in solution. However, several studies have reported that D₂O pushes unfolding equilibria toward the native state. The origin, and even the existence of this protein stabilization remain controversial. Here we conducted thermal unfolding assays in solution to confirm that deuterated proteins in D₂O are more stable, with 2 – 4 …

Exploring High School Students' Concept Mastery Of Work And Energy Topics: A Quantitative Descriptive Study With Insights For Stem Learning, Maharani Karunia Putri, Parno Parno, Nuril Munfaridah, Marlina Ali

Jurnal Pendidikan Sains

This quantitative descriptive study investigates the concept mastery of work and energy among high school students, specifically focusing on 105 students from the XI MIPA Laboratory UM High School. The research employs a concept mastery test, adapting Bloom's taxonomy indicators from C2 to C6, comprising 15 reasoned multiple-choice questions with a reliability value of 0.704. Student responses, categorized into No Response (NR), No Understanding (NU), Incorrect Understanding (IU), Partial Understanding (PU), and Sound Understanding (SU), reveal a prevalent mastery level in the category of Incorrect Understanding or partial comprehension of misconceptions. Specifically, NR, NU, IU, PU, and SU categories are …

Study Of Scientific Reasoning And Concept Mastery Of Students Through Guided Inquiry Learning Model Assisted By Formative Assessment, Selvina Visbad Saiya, Sentot Kusairi, Sunaryono Sunaryono

Jurnal Pendidikan Sains

This study endeavors to assess the impact of guided inquiry learning, complemented by formative assessment, on students’ scientific reasoning (SR) and concept mastery (CM). The research involved 20 students from class XI A at SMA Muhammadiyah 02 Sumberpucung, utilizing questions adapted from the modified Lawson classroom test of scientific reasoning (MLCTSR) to measure SR, and the force concept inventory (FCI) to gauge CM. The instructional focus was Newton’s law of motion. Both qualitative and quantitative analyses were employed for data interpretation. The findings revealed a substantial influence of the guided inquiry learning model on SR, with a d-effect size value …

The Effect Of Online Discovery-Inquiry Learning On Improving Critical Thinking Ability And Concept Mastery In Temperature And Heat Materials, Fildzah Purvita Dewi, Lia Yuliati, Edi Supriana

Jurnal Pendidikan Sains

The research endeavors to investigate the impact of implementing discovery-inquiry learning concerning the topic of temperature and heat on the enhancement of students’ critical thinking abilities and concept mastery. The study adopted a quasi-experimental design, employing a pretest-posttest control group framework. A cluster random sampling technique was applied to select the research sample, which comprised 36 students from class XI MIPA 3 (control group) and class XI MIPA 4 (experimental group) at SMA Negeri Rambipuji. The assessment instruments employed were two essay-shaped tests, specifically designed for evaluating critical thinking ability and concept mastery. Data analysis involved the utilization of independent …

Utilization Of Palm Waste Charcoal Briquettes (Abls) As Thematic-Based Integrated Science Learning Materials For Middle School Students, Sausan Fatin Nurazizah, Rendy Wikrama Wardana, Bhakti Karyadi, Henny Johan, Deni Parlindungan, Fitri Mulyani, Lasriani Lasriani

Jurnal Pendidikan Sains

This investigation was conducted with the objective of evaluating the efficacy of ABLS ignition and formulating instructional materials for junior high school science education through the integration of e-booklets containing thematic-based science content. The research design employed herein adheres to the principles of experimentation and model development, falling under the category of Research and Development (R&D). The experimental cohort was stratified into three groups denoted as A1 (70% shell charcoal: 30% bunch charcoal), A2 (50% shell charcoal: 50% bunch charcoal), and A3 (30% shell charcoal: 70% bunch charcoal). The development of science learning materials was realized through integration with cobwebs, …

Exploring The Influence Of Online Inquiry Learning With E-Scaffolding Prompting Question On Problem-Solving Skills In The Work And Energy Topic For Islamic Senior High School Students, Arrika Wifqotu Lailin Nafisah, Supriyono Koes Handayanto, Sunaryono Sunaryono, Chokchai Yuenyong

Jurnal Pendidikan Sains

This comprehensive investigation delves into the impact of integrating e-scaffolding prompting questions into online inquiry learning on students' problem-solving skills (PSS). With an explanatory design and a mixed-methods approach, the study focuses on XI-MIPA class students at MAN 1 Kediri City during the academic year 2022-2023. Utilizing meticulously crafted learning instruments, five problem-solving skills questions, and precise interview guidelines, the research employs triangulation through pre-tests, post-tests, and in- depth interviews. Quantitative data undergoes rigorous scrutiny via Analysis of Covariance (ANCOVA). The primary objective is to unveil the discernible influence of online inquiry learning complemented by e-scaffolding on the nuanced domain …

Development Of Antimicrobial Guanidinylate Polycarbonates, Menglin Xue

USF Tampa Graduate Theses and Dissertations

The World Health Organization (WHO) has identified the emergence of antibiotic resistance as one of the top 10 threats to public health. This is exemplified by serious threats such as methicillin-resistant Staphylococcus aureus (MRSA) and vancomycin-resistant Enterococcus faecalis (VREF), and the urgent threat posed by Clostridioides difficile to human health. As part of a multifaceted combat strategy against these pathogenic bacteria, host-defense peptide (HDP)-mimicking polymers have proven to be resourceful and promising. However, a vast majority of antibiotic polymer applications were limited to topical applications due to their potential systematic toxicity. Herein, we report the design and synthesis of a …

Zinc-Mediated Reductive Acylation And Silylation Of Various P-Quinone Derivatives, Katrinah I. Tirado

USF Tampa Graduate Theses and Dissertations

Quinones are compounds containing cyclohexadiene diones and can be found in a variety of biological systems. Quinones participate in redox cycling to initiate the formation of free radicals which contributed to their overall biological activity. When quinones are reduced by either biological or chemical reductants, they can become unstable and undergo autoxidation back to their quinoidal form. One way to avoid autoxidation is the use of protected hydroquinones. Many protected hydroquinones in literature have been shown to be efficient in drug delivery as probes or molecular containers or they can act like prodrugs to be released into active forms to …

Scalable Preparation Of The Masked Acyl Cyanide Tbs-Mac, Haley Hinton, Jack Patterson, Jared Hume, Krunal Patel, Julie Pigza

Faculty Publications

This paper describes the three-step synthesis of TBS-MAC, a masked acyl cyanide (MAC) and a versatile one-carbon oxidation state three synthon. We have developed a scalable and detailed synthesis that involves: (1) acetylation of malononitrile to form the sodium enolate, (2) protonation of the enolate to form acetylmalononitrile, and (3) epoxidation of the enol, rearrangement to an unstable alcohol, and TBS-protection to form the title compound. Both the sodium enolate and acetylmalononitrile are bench-stable precursors to the intermediate hydroxymalononitrile, which can be converted to other MAC reagents beyond TBS by varying the protecting group (Ac, MOM, EE, etc.).

Development And Application Of Γ-Aa Peptide On Enzyme Mimetic And Biomolecular Agents, Meng Gu

USF Tampa Graduate Theses and Dissertations

This dissertation investigates the multifaceted utility of γ-AA peptides in various biological contexts, highlighting their capability in mimicking bioactive proteins, facilitating novel drug discovery, and obstructing protein-protein interactions. Initially, we introduced the design of an ingenious γ-AA peptide scaffold that replicates the hydrolysis capabilities of natural enzymes, with the intention to overcome their stability limitations. Notably, the designed catalyst exhibited excellent esterase activity with the coordination of Zn2+. Subsequently, optimization of a linear γ-AA peptide compound through a dimeric strategy resulted in P3-1, a potent inhibitor of amyloid-β 42. Evidenced by both in vivo and in vitro experiments, its potential …

Modeling Exciton Migration In Two-Dimensional Space, Christian D. Etnyre

DePaul Discoveries

Computational analysis through density matrix quantum mechanics was performed to model exciton migration in two-dimensional space for a zinc-substituted tetraazaphthalocyanine. The model produced resembles a two-dimensional sheet of molecules. Energy transport mechanisms, controlled by point dipole couplings, were evaluated while altering the size of the crystal lattice. It was determined that energy transport was much more significant with a decreasing size of the crystal lattice. Likewise, the result of increasing the size of the crystal lattice had the effect of dampening the rate of energy transport. It was of interest to determine, with varying crystal lattice dimensions, the time that …

Preface To The Special Issue On Interfactial Regulation And Electrochemical Sensors, Jing-Hong Li, Yang Tian, Yuan-Hong Xu, Li-Min Zhang

Journal of Electrochemistry

No abstract provided.

Metal-Organic Frameworks For Electrochemical And Electrochemiluminescent Immunoassay, Xiao-Li Qin, Zi-Ying Zhan, Sara Jahanghiri, Kenneth Chu, Cong-Yang Zhang, Zhi-Feng Ding

Journal of Electrochemistry

Development of ultrasensitive, highly accurate and selective immunosensors is significant for the early diagnosis, screening, and monitoring of diseases. Electrochemical and electrochemiluminescent (ECL) immunoassays have both attracted great attention and become a current research hotspot due to their advantages such as good stability, high sensitivity and selectivity, wide linear range, and good controllability. Metal-organic frameworks (MOFs), as a new class of porous crystalline materials, have been widely applied in electrochemical and ECL immunosensors owing to their large specific surface area, good chemical stability, as well as adjustable pore size and nanoscale framework structures. Various MOF nanomaterials with different properties for …

Recent Advances In Electrochemical Impedance Spectroscopy-Based Pathogenic Bacteria Sensing, Tao Chen, Yuan-Hong Xu, Jing-Hong Li

Journal of Electrochemistry

Pathogenic bacteria have been throwing great threat on human health for thousands of years. Their real-time monitoring is in urgent need as it could effectively halt the spread of pathogenic bacteria and thus reducing the risk to human health. Up till now, diverse technologies such as electrochemistry, optics, piezoelectricity and calorimetry have been developed for bacteria sensing. Therein, electrochemical impedance spectroscopy (EIS)-based sensors show great potential in point-of-care bacterial analysis because of their low-cost, short read-out time, good reproducibility, and portable equipment construction. In this review, we will primarily summarize the typical applications of electrochemical impedance technology in bacteria sensing …

Boronate Affinity-Assisted Electrochemically Controlled Atrp For Ultrasensitive Electrochemical Aptasensing Of Carcinoembryonic Antigen, Qiong Hu, Shi-Qi Li, Yi-Yi Liang, Wen-Xing Feng, Yi-Lin Luo, Xiao-Jing Cao, Li Niu

Journal of Electrochemistry

As an acidic glycoprotein, carcinoembryonic antigen (CEA) is of great value as a broad-spectrum tumor marker in the differential diagnosis and surveillance of malignant tumors. In this work, we report an electrochemical aptasensor for the ultrasensitive and highly selective detection of CEA, taking advantage of the dual amplification by the boronate affinity-assisted electrochemically controlled atom transfer radical polymerization (BA-eATRP). Specifically, the BA-eATRP-based electrochemical aptasensing of CEA involves the capture of target antigens by nucleic acid aptamers, the covalent crosslinking of ATRP initiators to CEA antigens via the selective interactions between the phenylboronic acid (PBA) group and the cis-diol group of …

Synthesis Of Constrained N-Heterocyclic Peptidomimetics And Development Of Strain-Release Reagents, Kyle P. Pedretty

USF Tampa Graduate Theses and Dissertations

Part 1:The initial portion of this dissertation delves into the enhancement of β-sheet secondary structure stability through modification of the peptide backbone while examining the conformational characteristics of peptides featuring N-amino substituents. The investigation consists of two major studies, presented in separate sections. The first study outlines various approaches to achieve stable β-hairpin folds by introducing N-amino substituents to peptide strands. A novel method utilizing on-resin Mitsunobu cyclization between α-hydrazino acid residues and a serine or homoserine side chain was utilized to incorporate pyrazolidinone and tetrahydropyridazinone dipeptide constraints. To evaluate the impact of cyclic N-amino peptide building blocks on β-hairpin …

Colorful "Stars" In The Dark, Chao Jing, Yi-Tao Long

Journal of Electrochemistry

Plasmonic nanoparticles such as Au and Ag with localized surface plasmon resonance (LSPR) property exhibit unique scattering and absorption features. The plasmonic scattering and absorption bands are mainly located at visible light region which can be easily applied in visual detections. By modulating the size, shape, and composition of gold and silver colloid solutions, plenty of colorimetric methods have been constructed for the detection of metal ions, biomolecules, and environmental contaminants, etc. For many years, the LSPR-based measurements are implemented in reagent tubes. Since 2000, the plasmon resonance scattering (PRS) light of metal nanoparticles captured by dark-field microscopy enables the …

An Aptamer-Based Microelectrode With Tunable Linear Range For Monitoring Of K+ In The Living Mouse Brain, Yuan-Dong Liu, Jia-Run Li, Li-Min Zhang, Yang Tian

Journal of Electrochemistry

Potassium ion (K⁺) is widely involved in several physiopathological processes, and its abnormal changes are closely related to the occurrence of brain diseases of cerebral ischemia. In vivo acquirement of K⁺ variation is significant to understand the roles of K⁺ playing in brain functions. A microelectrode based on single-stranded DNA aptamers was developed for highly selective detection of K⁺ in brain, in which the aptamer probes were designed to contain an aptamer part for specific recognition of K⁺, an alkynyl group used for stable confinement of aptamer probe on the gold surface, and …

Scanning Photoelectrochemical Microscopic Study In Photoinduced Electron Transfer Of Supramolecular Sensitizers-Tio2 Thin Films Systems, Sheng-Ya Zhang, Min Yao, Ze Wang, Tian-Jiao Liu, Rong-Fang Zhan, Hui-Qin Ye, Yan-Jun Feng, Xiao-Quan Lu

Journal of Electrochemistry

Crafting charge transfer channels at titanium dioxide (TiO₂) based photoanodes remain a pressing bottleneck in solar-to-chemical conversion technology. Despite the tremendous attempts, TiO₂ as the promising photoanode material still suffers from sluggish charge transport kinetics. Herein, we propose an assembly strategy that involves the axial coordination grafting metalloporphyrin-based photosensitizer molecules (MP) onto the surface-modified TiO₂ nanorods (NRs) photoanode, forming the composite MP/TiO₂ NRs photoelectrode. As expected, the resulted unique MP_B/TiO₂ NRs photoelectrode displays significantly improved photocurrent density as compared to TiO₂ NRs alone and MP_A/TiO₂ NRs photoelectrode. Scanning …

N–((2–Acetylphenyl)Carbamothioyl)Benzamide: Synthesis, Crystal Structure Analysis, And Theoretical Studies, Akin Oztaslar, Hakan Arslan

Karbala International Journal of Modern Science

N–((2–Acetylphenyl)carbamothioyl)benzamide has been synthesized and characterized. The molecular conformation of the investigated compound is stabilized by C16–H16B⋅⋅⋅O2ⁱ (i: 1+x, y, z) intermolecular and C14–H14⋅⋅⋅S1, N2–H2⋅⋅⋅O2, and N2–H2⋅⋅⋅O1 intramolecular H–bonds. All DFT calculations have been implemented at the B3LYP level with the 6–311G(d,p) basis set. The optimized molecular structure parameters have been compared with the experimental one in the solid phase. The energy gap, global chemical reactivity descriptor parameters, MEP, Fukui functions, DoS, NLO, and NBO analysis were also computed and investigated. The intermolecular interactions and their energies are evaluated using Hirshfeld surface and energy framework analyses. To determine …

Eutectic Formation And Cutaneous Wound Healing By Binary Allantoin- Octadecenedioic Acid System, Syed Waqar Hussain Shah, Farah Ali, Iram Bibi, Kashif Ali, Neelam Pervaiz, Mariyum Yousaf

Karbala International Journal of Modern Science

Eutectic formation in allantoin-octadecenedioic acid system (AOM) has been studied. The binary phase diagram revealed the existence of eutectic at X_allantoin = 0.7. Dioic acid caused disruption of network in allantoin and induced defects, ultimately causing the reduction in crystallinity as shown by XRD and SEM analysis. The thermal stability in TGA graphs of allantoin was negligibly altered after mixture formation. Classical hydrogen bonding and alkyl interactions were predicted using software Avogadro and BIOVIA Discovery Studio. The functionalities involved in interactions taking place in the system were studied through in-depth FT-IR spectroscopy. The eutectic showed efficacy for cutaneous wound …

Designing A Departmental Program To Improve Belonging And Stem Identity, Teresa J. Bixby, Alec Werner

Chemistry Department Faculty Conferences

Student sense of community and belonging are two key factors that affect student persistence in STEM higher education. On average, nearly half of STEM majors leave their program, most within the first two years of study. To address this at Lewis, strategies from learning communities are being incorporated to provide a sense of community and belonging that may be absent from a typical education experience: community events that provide students with an opportunity to interact outside of the classroom and establish connections, seminar courses that promote STEM identity development and career exploration, and specialized tutoring and mentoring services that build …

Hydrogen-Bonding Trends In A Bithiophene With 3- And/Or 4-Pyridyl Substituents, Alison M. Costello, Rabekah Duke, Stephanie Sorensen, Nadeesha L. Kothalawala, Moses Ogbaje, Nandini Sarkar, Doo Young Kim, Chad Risko, Sean R. Parkin, Aron J. Huckaba

Chemistry Faculty Publications

To improve the charge-carrier transport capabilities of thin-film organic materials, the intermolecular electronic couplings in the material should be maximized. Decreasing intermolecular distance while maintaining proper orbital overlap in highly conjugated aromatic molecules has so far been a successful way to increase electronic coupling. We attempted to decrease the intermolecular distance in this study by synthesizing cocrystals of simple benzoic acid coformers and dipyridyl-2,2′- bithiophene molecules to understand how the coformer identity and pyridine N atom placement affected solid-state properties. We found that with the 5-(3-pyridyl)-5′-(4-pyridyl)-isomer, the 4- pyridyl ring interacted with electrophiles and protons more strongly. Synthesized cocrystal powders …

Skin Permeation Studies Of Chromium Species - Evaluation Of A Reconstructed Human Epidermis Model., L Hagvall, M Munem, M Hoang Philipsen, M Dowlatshahi Pour, Yolanda S. Hedberg, P Malmberg

Chemistry Publications

A reconstructed human epidermis (RHE) model, the EpiDerm, was investigated and compared to human skin ex vivo regarding tissue penetration and distribution of two chromium species, relevant in both occupational and general exposure in the population. Imaging mass spectrometry was used in analysis of the sectioned tissue. The RHE model gave similar results compared to human skin ex vivo for skin penetration of Cr

Methods Of Magneto-Optical Spectroscopy And Analysis For Porphyrins And Polymer Thin-Films, Emigdio E. Turner

Chemistry and Chemical Biology ETDs

This dissertation describes the construction of two high precision magneto-polarimeters for performing Faraday rotation and Magnetic Circular Dichroism (MCD) measurements of polymer thin-films. There is a focus in materials science on the development of thin-film magneto-optically active materials. These materials could allow for the construction of a thin-film optical diode, an important device for next-generation photonic technology. Upon completion of the Faraday rotation spectrometer, two publications were generated from Faraday rotation measurements of novel polymer thin-film materials.

With growing interest by materials scientists in magneto-optically active transition-metal containing materials, an MCD spectrometer was constructed to study these materials. This spectrometer …