Chemistry Commons^™

Development And Optimization Of A Novel Spectroscopic Method To Monitor Crystallization Behavior Of Bcs-Ii Drug, Uditi Handa, Anuj Malik, Kumar Guarve

Turkish Journal of Chemistry

This study investigated the crystallization behavior of dextromethorphan hydrobromide, a class II drug, to improve understanding of its supersaturation potential and formulation design. Conventional methods often lack the sensitivity or scalability needed for accurate detection of early nucleation events. To overcome these limitations, a novel process tracks real-time absorbance below turbidity levels to detect early molecular aggregation and phase separation. Crystallization kinetics of the drug was assessed at concentrations of 0.1, 0.2, and 0.3 mg/mL using three analytical techniques, namely, isothermal crystallization (baseline), ultraviolet (UV) absorbance (turbidity monitoring, UV-TM), and an optimized UV absorbance graphical method (UV-GM) (novel process). Induction …

Efficient Electrocatalytic Activity Of A Fe-Mof Based Cathode Catalyst In Pemfcs, Susmita Singh, Tanya Nishad, Debasmita Paul, Sumi Ganguly, Soumyabrata Goswami

Turkish Journal of Chemistry

Advancements in cost-effective and efficient alternative energy sources are critical for socioeconomic development. In this study, Iron-based metal–organic framework (Fe-MOF) electrocatalyst was fabricated using an Fe salt and ligand. Several surface characterization methods, including Fourier Transform-Infrared Spectroscopy (FTIR), Scanning Electron Microscope (SEM), and X-ray diffraction (XRD), were used to characterize the electrocatalyst. Additionally, using Chronoamperometry (CA), Electrochemical Impedance Spectroscopy (EIS), Linear Sweep Voltammetry (LSV), and Cyclic Voltammetry (CV), the electrocatalytic behaviour in a cathodic reaction in PEMFCs is investigated. The study showed the material’s exceptional chemical or surface stability, and great surface morphology of the material that facilitated the cathodic …

Expression, Purification, And Crystallization Of Recombinant Human Abl-1 Kinase For X-Ray Crystallography, Ayça İrgi̇t, Hali̇li̇brahi̇m Çi̇ftçi̇, Hasan Demi̇rci̇

Turkish Journal of Chemistry

Abelson-1 (ABL-1) is a nonreceptor tyrosine kinase that plays essential roles in various cellular processes, including proliferation, survival, differentiation and its kinase activity is tightly regulated. The dysregulated ABL-1 kinase activity is linked to disease pathogenesis like Chronic Myeloid Leukemia (CML), where the BCR::ABL-1 fusion oncoprotein drives oncogenic signaling. Due to its central role in CML pathogenesis, understanding the structure of ABL-1 is crucial for the effective management of the disease and drug development studies. This study focuses on optimizing the expression, purification and crystallization of the recombinant human ABL-1 kinase domain for its structural analysis via X-ray crystallography and …

Comparative Computational Study Of Sulfur-Donor Additives For Stabilization Of Fapbi3 Perovskites, Ilnar Nurgaliev, Akbarxon Hamzayev, Murad Marasulov, Zavkiddin Julliev, Akhmad Oblakulov, Nigmat Ashurov

Turkish Journal of Chemistry

A multiscale computational investigation integrating density functional theory (DFT) and molecular dynamics (MD) simulations was conducted to elucidate the mechanisms through which sulfur-containing donor molecules stabilize the photoactive α-phase of formamidinium lead iodide (FAPbI3) perovskites. The binding energetics, charge-transfer behavior, and hydrogen-bonding interactions of thiourea (TU), thiosemicarbazide (TSC), thiocyanate (SCN–), and diethyldithiocarbamate (DTC) were systematically analyzed. DFT results revealed pronounced Pb–S coordination and multidentate hydrogenbonding, with binding energies following the trend SCN–>TSC>DTC>TU. Thermodynamic analysis demonstrated that these additives lower the Gibbs free energy difference, thereby stabilizing the black α-phase, with TSC, TU, and to a lesser extent …

Zoledronic Acid-Loaded Hap–Sio2–Camoo4:Eu3+ With Luminescent Properties As A Novel Drug Delivery System, Emi̇ne Kutlu, Muhammad Asim Ali, Fati̇h Mehmet Emen, Canan Vejselova Sezer, Hati̇ce Mehtap Kutlu

Turkish Journal of Chemistry

CaMoO4:Eu3+-functionalized hydroxyapatite–silica (HAp–SiO2–CaMoO4:Eu3+) core–shell nanocomposites were synthesized for the first time and evaluated as a multifunctional drug delivery and imaging platform. HAp–SiO2 nanocomposites were prepared via a hydrothermal route and subsequently functionalized with a luminescent CaMoO4:Eu3+ shell using the Pechini sol–gel method. Structural analyses confirmed the successful coexistence of HAp, SiO2, and CaMoO4:Eu3+ phases, while electron microscopy revealed spherical core–shell morphologies. Dynamic light scattering measurements showed average hydrodynamic particle sizes of approximately 1085 nm for HAp–SiO2 and 1427 nm for HAp–SiO2–CaMoO4:Eu3+ nanocomposites, indicating particle clustering in aqueous media, which is consistent with the low surface charge of the particles. The …

A Probabilistic Deep Learning Framework For Retrieving Chlorophyll-A From Hyperspectral Imagery: Integrating Channel Attention And Mixture Density Networks, Wenzhao Li, Surendra Maharjan, Rejoice Thomas, Junde Chen, Hesham Morgan, Michael J. Garay, Olga V. Kalashnikova, Shahryar Fazli, Charles Ichoku, Hesham El-Askary

Mathematics, Physics, and Computer Science Faculty Articles and Research

Accurate monitoring of Chlorophyll-a (Chla) is critical for assessing aquatic ecosystem health, yet ecological complexity often leads to ambiguous spectral signatures in satellite data. Traditional deterministic models assume a one-to-one mapping between spectra and pigments, often failing to capture these high-dimensional analytical challenges. In this study, we propose a novel deep learning architecture, the Channel Attention-Mixture Density Network (CA-MDN), to retrieve Chla from the National Aeronautics and Space Administration (NASA) Earth Surface Mineral Dust Source Investigation (EMIT) hyperspectral mission. The CA-MDN integrates an attention mechanism to dynamically select ecologically relevant spectral bands and employs a probabilistic output layer to quantify …

Uranium Chemical Compound Classification Using Sub-Images And Statistical Machine Learning For Nuclear Forensics, Lee C. Lambert, Brett J. Borghetti, Abigail A. Bickley

Faculty Publications

Uranium particle analysis from Scanning Electron Microscope (SEM) imagery is a crucial tool in nuclear forensics. The particle morphology lexicon proposed by Tamasi et al. in J Radioanal Nucl Chem 307, 1611–1619 (2016) follows a standardized, manual identification process to identify particle morphology features. The present work seeks to mirror this methodology using computer feature selection from the scikit-image Python library rather than human classification. Using a random forest classifier, a 56% overall uranium true positive classification accuracy (a 39.6% balanced classification accuracy) was achieved on a test set outperforming a naïve (chance) model by 48%. The methodology introduced splits …

Artificial Intelligence-Driven Materials Science: Evolution, Framework, Dilemmas, And Breakthroughs, Yanglili Zhou, Weihua Wang, Ziwei Zhao

Bulletin of Chinese Academy of Sciences (Chinese Version)

Artificial intelligence-driven materials science (AIMS) represents a revolutionary and disruptive paradigm in materials research, promising to fundamentally break through the traditional bottlenecks of research cycles and efficiency. Historically, the evolution of materials science research paradigms from empirical trial and error, theoretical modeling, and computational simulation to the new data-driven stage has been driven by innovations in cognitive tools and methods. Currently, artificial intelligence, as a disruptive cognitive tool, is fundamentally reconstructing the core elements and interaction logic of materials science: the research process achieves intelligent iteration and full-process closed-loop; the capabilities of researchers are reshaped and teams are organized; and …

Representing The Apparatus In Nineteenth And Twentieth Century Chemical Abstracting Literature, Evan F. Kuehn

Proceedings from the Document Academy

The rise of abstracting services in the 20th century is usually associated with the explosion of original scientific research and its attendant journal literature. The abstract was a tool of information dissemination and access for increasingly expansive and international work. What is often overlooked, however, is the correlation between original research and the technologies that made these advances available. Scientific apparatuses were, however, documented from the beginning, and were also a part of the rise of abstract literature in the 19^th and 20^th centuries. In this paper I examine the development of abstracts for apparatuses and patents in …

George Sturgeon, Metal Fluorides & Vice Chair, Mark A. Griep, George D. Sturgeon

Department of Chemistry: Faculty Interviews

Dr. George Sturgeon was a chemistry professor at the University of Nebraska -Lincoln for 39 years, from 1964 to 2003. During his time at UNL, he spent 15 years as the vice chair. Something in his youth must have sparked an interest in chemistry because he earned a bachelor’s in that subject from the University of North Dakota in Grand Forks. Then, he traveled 870 miles east to Michigan State University in East Lansing where he earned his doctorate. Immediately after graduating, he joined the University of Nebraska-Lincoln in 1964 as an assistant professor but was soon promoted to associate …

A Photosynthetic–Respiratory Electron Transport Chain Chimera Based On Photosystem I And Cytochrome C Oxidase On Graphene Oxide, Xiaoping Zhu, Matthew J. Kummer, Carolyn E. Lubner, Vasily Kurashov, William Carr, John H. Golbeck, Robert A. Niederman, Lev G. Mourokh, Shelley D. Minteer, Paul G. Falkowski, Michele Vittadello

Chemistry Faculty Research & Creative Works

Te self-assembly of enzyme proteins on 2D nanomaterials has enabled the construction and functional control of viable biochemical pathways. However, enzymatic cascades, which combine essential components of the photosynthetic and respiratory electron transport chains in tandem, have thus-far remained elusive. Herein, we have investigated a galvanic biohybrid nano system coupling photosystem I and cytochrome c oxidase on the surface of graphene oxide nanosheets in colloidal suspension. Te oriented immobilization of the enzymes was facilitated by Ni-coordination sites tethered to the carbon basal plane, with negligible parasitic O2 consumption. Transient absorption and electrochemical measurements provided evidence of electron transfer between donors …

Effects Of Varying Ph, Temperature, And Sucrose Concentration On The Activity Of Invertase Enzyme, B. Rainwater, S. Pratihar

Journal of the Arkansas Academy of Science

The purpose of this research is to study the factors that affect the enzymatic activity of invertase, extracted from baker’s yeast, on hydrolysis of sucrose in aqueous medium. Invertase, a glycoprotein, is an enzyme in the glycoside hydrolase family. It catalyzes the hydrolysis of sucrose producing equimolar mixture of a-D-glucose and b-D-fructose. Invertase shows high affinity for the substrate, and is capable of both cleaving the glycosidic linkage in sucrose and transferring ab-D-O-fructofuranoside residue to an acceptor substrate. (Toledo et al. 2019). A detailed mechanism of the action of invertase was postulated by Shall et al. (Shall et al. 1971). …

Electrocatalytic Degradation Of Methylene Blue Using Rgo, Sb2o3, And Rgo-Sb2o3 Composite Ink-Based Electrodes, Maria Irene Myers Armas, Andrea M. Fletes, Thomas Eubanks, Arnulfo Mar, Jason Parsons, Helia Magali Morales

School of Integrative Biological & Chemical Sciences Faculty Publications

Water pollution from industrial dyes is a critical challenge due to the resistance of these types of compounds to degradation and potentially harmful effects on living organisms and human health. In this study, the electrochemical degradation of methylene blue (MB) was investigated using ink-based copper foam electrodes with reduced graphene oxide (rGO), antimony trioxide (Sb2O3), and rGO/Sb2O3 composites. The materials used to synthesize the electrodes were characterized by X-ray diffraction (XRD), which showed the successful synthesis of GO, rGO, and the Sb2O3-rGO composite. Additionally, the synthesized electrodes were examined using SEM. The MB degradation was studied using kinetic behavior and …

Molecular Detection Of Genes Encoded For Biofilm Formation In Bacteria Isolated From The Oral Cavity Of Patients, Tebarek Al-Taei, Ali A. Al-Hisnawi

Karbala International Journal of Modern Science

Background: A biofilm is a collection of the microbial cells attached to the surface that are encased in a matrix of extracellular polymers. Biofilm formation creates a physical and chemical barrier that prevents antibiotics from reaching bacterial cells, resulting in treatment failure and reinfection. The present study aimed to investigate the biofilm formation in bacteria isolated from the oral cavity of patients.

Methods: In this study, 150 bacterial isolates were obtained from tooth and gum surface swabs of male and female patients of different ages who visited specialized centers and dental clinics in Babylon City after they were clinically diagnosed …

Nonenzymatic Glucose Biosensor Based On Selective Reduction Of Silver Ions, Maryam Sarlak, Shankar B. Rananavare

Chemistry Faculty Publications and Presentations

A nonenzymatic conductivity-based glucose biosensor, reported here, designed for potential noninvasive measurement in accessible biofluids such as saliva, sweat, and tears. The sensor exploits a classic Tollens’ silvering process that deposits metallic silver on a sensitized surface via a quantitative, selective reduction of silver ions by glucose. Of the two surface sensitization methods used, the self-assembled bifunctional thiol/silane surfactant yields a more stable and sensitive sensor than tin(II) chloride. The conductometric sensor consists of two spiral interdigitated silver electrodes fabricated by lithography and wet etching. The sensor impedance changes after selective metallic silver deposition between the electrodes. The sensor exhibits …

Long-Range Fit: A Software Package For The Representation And Study Of Long-Range Molecular Interactions, Adrian L. Batista-Planas, Ernesto Quintas-Sánchez, Richard Dawes

Chemistry Faculty Research & Creative Works

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions with electrostatic, induction, and dispersion as the main components play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly …

Discovery Of Horsfieldia Macrothyrsa Bioactives With Cytotoxic Effects On Breast Cancer Cells Through In Vitro And Docking Analyses, Megawati Megawati, Akhmad Darmawan, Agus Budiawan Naro Putra, Kartika Dyah Palupi, Marissa Angelina, Ahmad Randy, Siska Andrina Kusumastuti, Faris Hermawan, Sumi Hudiyono

Karbala International Journal of Modern Science

This study investigated the phytochemical constituents and biological activities of Horsfieldia macrothyrsa leaves to identify their bioactive compounds. Methanol extracts were fractionated using n-hexane and ethyl acetate, followed by silica gel column chromatography with a stepwise polarity gradient. From 100 g of powdered leaves, three major    compounds were successfully isolated from the ethyl acetate fraction: 1-(2,4,6-trihydroxyphenyl)dodecan-1-one (1), sesamin (2), and β-sitosterol (3). Their chemical structures were confirmed using UV, IR, LC–MS/MS, and NMR  spectroscopy. Biological activities of the fractions and isolates were evaluated through DPPH antioxidant assays, α-glucosidase inhibition for antidiabetic activity, MTT …

The Structure, Pathogenesis, And Inhibition Of The P53-Mdm2 Pathway, Amanda L. Brown, Xiaoying Lian, Qian Wang

Faculty Publications

The p53 tumor suppressor protein plays a central role in maintaining genomic stability by regulating cell cycle arrest, apoptosis, and DNA repair under cellular stress. Mouse double minute 2 (MDM2), an E3 ubiquitin ligase, negatively regulates p53 via direct binding and proteasomal degradation. Overexpression or amplification of MDM2 can disrupt this pathway and promote tumorigenesis, even in cancers with wild-type p53. This review outlines the structural features of MDM2, particularly its N-terminal hydrophobic pocket and C-terminal RING domain, and their roles in p53 regulation. We further examine the pathological effects of MDM2 dysregulation and SNPs linked to increased cancer risk. …

Selective Reversal Of Cu-Amyloid Aggregation Monitored In Real Time By Fluorescence Anisotropy: Ni-Bme-Dach Vs Edta Benchmarks, Alyssa N. Schroeder, Eleanor K. Adams, Dane C. Frost, Erica Lopez, Jennie R. Giacomini, Marilyn R. Mackiewicz

Chemistry Faculty Publications and Presentations

Metal dyshomeostasis, particularly involving Cu2+, is increasingly recognized as a key contributor to amyloid-β (Aβ) aggregation and neurotoxicity in Alzheimer’s disease, motivating the development of chelators capable of selectively disrupting pathogenic metal-Aβ interactions without perturbing essential biological metals. Here, we employ steady-state fluorescence anisotropy as a real-time probe of TAMRA-Aβ1–42 rotational mobility to quantify metal-induced aggregation and its reversibility by two chelators with distinct selectivities: EDTA, a broad-spectrum benchmark, and Ni-bme-dach, a sulfur-rich metallodithiolate with high Cu affinity. Cu2+ induces the most significant increases in anisotropy, consistent with rapid formation of large nanoscale aggregates, while Fe3+ produces moderate aggregation and …

Early Detection Of Infectious Diseases: A Review Of Recent Advances In Pathogen Identification, Molecular Tools, And Metabolomics-Driven Biomarker Discovery, Patrica Ivy Agorsor, Michael O. Eze

Chemistry Faculty Research & Creative Works

The recent COVID-19 pandemic has heightened public interest in noninvasive methods for early diagnosis of infectious diseases. In addition, various government agencies have implemented "infectious disease preparedness" to mitigate future outbreaks. This review highlights conventional and advanced methods for infectious disease diagnosis with an emphasis on emerging mass spectrometry methods. Conventional methods for pathogen identification, such as culture-based techniques and molecular methods, have limitations with respect to sensitivity, specificity, and turnaround time. Recent advances in high-resolution mass spectrometry have revolutionized the field of infectious disease biomarker discovery. These techniques enable the comprehensive profiling of metabolites in various biological samples, identification …

Probing Proximal Intramolecular Hydrogen Bonding Interactions On A Norbornane Scaffold, Carly A. Rock, Dakota B. Green, Martin J. Flores, Jeremy M. Carr, Thufail M. Ismail, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

A systematic computational study was conducted on 12 unique 2,6-disubstituted norbornane derivatives to assess the ability of various acceptor groups (A = F, Cl, Br, OH, OCH3, SH, SCH3, NHCH3, N(CH3)2, PH2, PHCH3, and P(CH3)2) to engage in intramolecular hydrogen bonding with a proximal OH donor. 32 unique minima have been characterized with M06-2X and df-MP2 geometry optimizations as well as PNO-LCCSD(T)-F12 single point energy computations. Conformations with the OH donor oriented toward the acceptor to form an OH···A contact (+HB) consistently had lower electronic energies (by approximately 2 to 8 kcal mol^–1) than their counterparts with the …

Ecologic Factors Contributing To West Nile Virus Hyperendemicity In Central South Carolina: An Integrated Vector–Human–Environmental Study, Elba S. Fridriksson, Ahayla Muraleedharan, Kyndall C. Dye-Braumuller, Madeleine M. Meyer, Kia Zellars, Hiuxuan Li, Melissa S. Nolan Ph.D., Mph

Faculty Publications

West Nile virus (WNV) is an endemic arboviral infection in the United States that has undergone phyloge-netic evolution since its introduction 25 years ago. An integrated vector–human–pathogen study was conducted in the summer of 2023 to unearth contemporary Culex quinquefasciatus habitat patterns and human transmission spillover foci in South Carolina, a state with historically little WNV data. A serosurvey revealed WNV seroprevalence 10 times the national average (22% versus 2%, respectively), with unusual epidemiologic risk factors. Female Culex quinquefas-ciatus WNV positivity was low (2.7%), with viral phylogenetics 100% homologous to the WN02 clade. Mosquito vectors clustered in affluent urban neighborhoods …

4-Chlorobenzylamine Containing Maleic Acid Derivatives: Synthesis, In Silico Studies, And Anti-Alzheimer’S Activity, Muhammad Junaid Tariq, Madiha Kanwal, Athar Ata, Humaira Nadeem, Mahwish Siddiqui

Michigan Tech Publications

One way to protect neurons is to protect them from oxidative damage by reducing lipid peroxidation (LPO). Therapeutic medicines that target the inflammatory response have antioxidant activities and can also block inflammatory cascade pathways and counteract cell lyses. The goal of this investigation was to see if new maleic acid derivatives could protect the brain from scopolamine-induced amnesia. To evaluate and characterize the maleic acid derivatives, spectroscopic techniques such as ¹H NMR and Fourier Transform Infrared Spectroscopy (FTIR) were used. To further evaluate the synthesized compounds, an in vitro DPPH antioxidant assay was performed, compound 2f exhibited the best …

Boronate Esters For The Binding And Detection Of Low Molecular Weight Volatile Amines, Xiaoning Li, James Boyt, Steven Sloope, Luke T. Lackovic, Mark D. Smith, James J. Lavingne

Faculty Publications

Conjugated thiophene-based diboronate esters, 1–4, were synthesized to investigate how substituents on catechol alter the Lewis acidity and accessibility to boron, and influence binding interactions with low molecular weight Lewis basic amines. Crystallographic analysis indicated that both boron centres bind analyte and that Lewis base coordination induces deplanarization of the conjugated system. Spectroscopic studies demonstrate that amine binding disrupts conjugation, producing distinct and reproducible optical responses that depend on analyte basicity and structure, with association constants in organic solvent ranging from 10³ to 10⁶ M⁻¹. Quantitative binding analyses indicate strong negative cooperativity between the two boron …

Lc-Ms/Ms Method Development For The Analysis Of Cannabinoids In Wastewater, Abigail M. Castellanos, Ava La Lande

The Kean Review: Journal in Student Research

The goal of this research was to establish a reliable method to detect the presence of cannabinoids in wastewater and increase the sensitivity of detection. Since the legalization of cannabis in many states, toxicology research has expanded on methods of detection in hopes of identifying usage patterns. At the Joint Meeting of Essex and Union Counties, it was established that cannabinoids are not thoroughly accounted for in the process of filtering wastewater in addition to our limited understanding of consumption trends. This stands true for many wastewater facilities, especially as the intake of cannabis remains prevalent for various populations across …

Computational Characterization Of A Recently Identified Disinfection Byproduct In Drinking Water: The Chloronitramide Anion And Its Monohydrate Complex, Thufail M. Ismail, Max R. Tucker, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

The chloronitramide anion (ClNNO₂⁻) was recently identified as disinfection byproduct in drinking water, and various quantum chemistry methods (CCSD(T), MP2, B3LYP, ωB97XD, and M06-2X) are employed in this study to characterize this negatively charged species and its monohydrate complex. Both vertical and adiabatic quantities indicate the excess electron is bound by 3–4 eV. Four ClNNO₂⁻ monohydrate minima were identified, each exhibiting double ionic hydrogen bonding. The computed ClNNO₂⁻⋯H₂O interaction approaches 15 kcal/mol, and it induces pronounced vibrational frequency shifts in both fragments. Natural bond orbital analysis shows a redistribution of …

Impact Of Iron-Bearing Fillers On The Mechanical Strength And Chemical Stability Of Magnesium Potassium Phosphate Matrices Incorporating Rhenium, Sergey Sayenko, Volodymyr Shkuropatenko, Hans Conrad Zur Loye, Petr Vecernik, Monika Kiselova, Vlastislav Kašpar, Vlastimil Miller, Petr Bezdicka, Jan Šubrt, Petra Ecorchard, Natalija Murafa, Iva Milisavljevic, Scott T. Misture

Faculty Publications

We report on the study of the immobilization process of non-radioactive rhenium (Re), a chemical analogue of technetium-99 (⁹⁹Tc), in compounds based on magnesium potassium phosphate (MKP), as well as the possibility of enhancing their properties with iron-bearing additives/fillers. Powdered Re2O7 was used as the initial Re-containing source. Because of the solubility and high leachability of Tc (VII), which is also volatile at high temperatures, its immobilization for long-term storage and disposal poses a serious challenge to researchers. Taking this into account, low-temperature stabilization technology based on MKP, a cementitious material, is currently considered promising. We prepared experimental …

Electric Dipole Forbidden, Quadrupole Allowed Transitions In The Pure Rotational Spectrum Of Cyclopropylchloromethyldifluorosilane, Alexander R. Davies, Abanob G. Hanna, Alma Lutas, Gamil A. Guirgis, S. A. Cooke, Garry S. Grubbs

Chemistry Faculty Research & Creative Works

In a recent publication, some electric dipole forbidden, quadrupole allowed ΔJ = +2 and x-type transitions were observed in the chirped-pulse Fourier transform microwave spectrum of two conformations of cyclopropylchloromethyldifluorosilane. Many of these transitions arise from a handful of mixed states and mechanisms are proposed through which these transitions become weakly allowed. Observations of electric dipole forbidden, quadrupole allowed transitions in rotational spectra are unusual for molecules which contain a chlorine nucleus owing to the small quadrupole moment of ³⁵Cl and ³⁷Cl; thus, we believe we are the first to observe x-type transitions arising from perturbations caused by …

Leveraging Molecular Mechanisms Of Desorption To Enhance Pfas Bioavailability In Contaminated Soils, Husam Kafeenah, Margaret D. Taiwo, Patrica Ivy Agorsor, Michael O. Eze

Chemistry Faculty Research & Creative Works

Per- and polyfluoroalkyl substances (PFAS) are known for their strong binding properties to soil matrices owing to their amphiphilic properties. While most studies focus on the search for novel PFAS bio degraders, our knowledge of sustainable biomolecules that could drive PFAS desorption and make them more bioavailable is limited. This study investigated the effectiveness of rhamnolipids and organic acids in desorbing PFAS compounds from contaminated soil. Rhamnolipids (25 mg/L) significantly enhanced the release of PFAS compounds from soil, achieving up to 90 % desorption. Acetic acid provided 60–90 % desorption efficiency for most of the PFAS studied, except for PFDA …

Hybrid Data-Driven Cement-Stabilized Soil Design: An Integration Of Machine Learning, Multi-Objective Optimization, And Life Cycle Assessment, Chikezie Chimere Onyekwena, Yunli Li, Ikenna J. Okeke, Ubani Obinna Uzodimma, Monday Uchenna Okoronkwo, Wenping Wu

Chemical and Biochemical Engineering Faculty Research & Creative Works

Soil stabilization is crucial in geotechnical engineering, yet conventional methods are often time-consuming, resource-intensive, and environmentally unsustainable. Despite growing interest in Machine Learning (ML) and optimization tools for mix design, few studies integrate these methods with decision-making techniques and environmental assessment to support practical implementation. This study proposes a hybrid data-driven framework for predicting strength, optimizing mix compositions, and evaluating environmental impacts via life cycle assessment of cement-stabilized soft soils. Six ML models were evaluated, and the top-performing eXtreme Gradient Boosting (XGB) model was further improved using the Grey Wolf Optimizer (GWO). The optimized XGB-GWO model, integrated with a polynomial …