Chemistry Commons^™

Enhancements In Localized Classification For Uterine Cervical Cancer Digital Histology Image Assessment, Peng Guo, Haidar A. Almubarak, Koyel Banerjee, R. Joe Stanley, L. Rodney Long, Sameer K. Antani, George R. Thoma, Rosemary E. Zuna, Shelliane R. Frazier, Randy Hays Moss, William V. Stoecker

Electrical and Computer Engineering Faculty Research & Creative Works

Background: In previous research, we introduced an automated, localized, fusion-based approach for classifying uterine cervix squamous epithelium into Normal, CIN1, CIN2, and CIN3 grades of cervical intraepithelial neoplasia (CIN) based on digitized histology image analysis. As part of the CIN assessment process, acellular and atypical cell concentration features were computed from vertical segment partitions of the epithelium region to quantize the relative distribution of nuclei.

Methods: Feature data was extracted from 610 individual segments from 61 images for epithelium classification into categories of Normal, CIN1, CIN2, and CIN3. The classification results were compared against CIN labels obtained from two pathologists …

Room-Temperature Electrochemical Reduction Of Epitaxial Bi₂O₃ Films To Epitaxial Bi Films, Zhen He, Jakub Adam Koza, Ying-Chau Liu, Qingzhi Chen, Jay A. Switzer

Chemistry Faculty Research & Creative Works

This work reports a new facile approach to fabricate high-quality epitaxial Bi thin films by direct electrochemical reduction of epitaxial δ-Bi₂O₃ thin films on Au single crystals in aqueous solution at room-temperature. The as-produced Bi thin films (without any post-annealing process) exhibit large grain sizes, continuous microstructures, and enhanced magnetotransport properties.

The First Potential Energy Surfaces For The C₆Hˉ-H₂ And C₆Hˉ-He Collisional Systems And Their Corresponding Inelastic Cross Sections, Kyle M. Walker, Fabien Dumouchel, François Lique, Richard Dawes

Chemistry Faculty Research & Creative Works

Molecular anions have recently been detected in the interstellar and circumstellar media. Accurate modeling of their abundance requires calculations of collisional data with the most abundant species that are usually He atoms and H₂ molecules. In this paper, we focus on the collisional excitation of the first observed molecular anion, C₆H^-, by He and H₂. Theoretical calculations of collisional cross sections rely generally on ab initio interaction potential energy surfaces (PESs). Hence, we present here the first PESs for the C₆H^--H₂ and C₆H^--He van …

A New Set Of Potential Energy Surfaces For Hco: Influence Of Renner-Teller Coupling On The Bound And Resonance Vibrational States, Steve Alexandre Ndengué, Richard Dawes, Hua Guo

Chemistry Faculty Research & Creative Works

It is commonly understood that the Renner-Teller effect can strongly influence the spectroscopy of molecules through coupling of electronic states. Here we investigate the vibrational bound states and low-lying resonances of the formyl radical treating the Renner-Teller coupled X2A' and Ã2A" states using the MultiConfiguration Time Dependent Hartree (MCTDH) method. The calculations were performed using the improved relaxation method for the bound states and a recently published extension to compute resonances. A new set of accurate global potential energy surfaces were computed at the explicitly correlated multireference configuration interaction (MRCI-F12) level and yielded remarkably close agreement with experiment in this …

The C-H Stretching Features At 3.2-3.5 Μm Of Polycyclic Aromatic Hydrocarbons With Aliphatic Sidegroups, Xuejuan Yang, Aigen Li, Rainer Glaser, Jianxin Zhong

Chemistry Faculty Research & Creative Works

The so-called "unidentified" infrared emission (UIE) features at 3.3, 6.2, 7.7, 8.6, and 11.3 μm are ubiquitously seen in a wide variety of astrophysical regions. The UIE features are characteristic of the stretching and bending vibrations of aromatic hydrocarbon materials, e.g., polycyclic aromatic hydrocarbon (PAH) molecules. The 3.3 μm aromatic C-H stretching feature is often accompanied by a weaker feature at 3.4 μm. The latter is generally thought to result from the C-H stretch of aliphatic groups attached to the aromatic systems. The ratio of the observed intensity of the 3.3 μm aromatic C-H feature to that of the 3.4 …

Employing Synergetic Effect Of Doping And Thin Film Coating To Boost The Performance Of Lithium-Ion Battery Cathode Particles, Rajankumar L. Patel, Yingbing Jiang, Amitava Choudhury, Xinhua Liang

Chemistry Faculty Research & Creative Works

Atomic layer deposition (ALD) has evolved as an important technique to coat conformal protective thin films on cathode and anode particles of lithium ion batteries to enhance their electrochemical performance. Coating a conformal, conductive and optimal ultrathin film on cathode particles has significantly increased the capacity retention and cycle life as demonstrated in our previous work. In this work, we have unearthed the synergetic effect of electrochemically active iron oxide films coating and partial doping of iron on LiMn_1.5 Ni_0.5O₄ (LMNO) particles. The ionic Fe penetrates into the lattice structure of LMNO during the ALD process. …

The Ideal And Real Gas Heat Capacity Of Potassium Atoms At High Temperatures, Louis Biolsi, Michael Biolsi

Chemistry Faculty Research & Creative Works

The Ideal Gas Heat Capacity, C_p, of Potassium Atoms is Calculated to High Temperatures using Statistical Mechanics. Since There Are a Large Number of Electronic Energy Levels in the Partition Function (Boltzmann Sum) Below the First Ionization Potential, the Partition Function and C_p will become very large as the Temperature Increases Unless the Number of Energy Levels Contributing to the Partition Function is Constrained. Two Primary Categories of Arguments Are Used to Do This. First, at High Temperatures, the Increased Size of the Atoms Constrains the Sum (Bethe Method). Second, an Argument based on the Existence of Interacting …

A 1-D Coordination Polymer Route To Catalytically Active Co@C Nanoparticles, Anand Pariyar, Siddharth Gopalakrishnan, Joseph Stansbery, Rajankumar L. Patel, Xinhua Liang, Nikolay Nikolaevich Gerasimchuk, Amitava Choudhury

Chemistry Faculty Research & Creative Works

Pyrolysis of a 1-D polymeric cobalt(ii) coordination complex ([Co(BDC)(Mim)₂]_n, H₂BDC = benzenedicarboxylic acid; Mim = N-methylimidazole) results in the formation of carbon embedded fcc cobalt nanoparticle composites, Co@C. The as-prepared Co@C shows an agglomerated secondary structure with a highly embedded carbon shell comprising of cobalt nanoparticles of 20-100 nm. These Co@C particles show excellent catalytic activity in the reduction of nitrophenol to aminophenol, studied as a model reaction, and evolves as a promising candidate for the gas phase reduction process.

Calculated Vibrational States Of Ozone Up To Dissociation, Steve Alexandre Ndengué, Richard Dawes, Xiaogang Wang, Tucker Carrington Jr., Zhigang Sun, Hua Guo

Chemistry Faculty Research & Creative Works

A new accurate global potential energy surface for the ground electronic state of ozone [R. Dawes et al., J. Chem. Phys. 139, 201103 (2013)] was published fairly recently. The topography near dissociation differs significantly from previous surfaces, without spurious submerged reefs and corresponding van der Waals wells. This has enabled significantly improved descriptions of scattering processes, capturing the negative temperature dependence and large kinetic isotope effects in exchange reaction rates. The exchange reactivity was found to depend on the character of near-threshold resonances and their overlap with reactant and product wavefunctions, which in turn are sensitive to the potential. Here …

Metabolic Disorders, Drug Development, Drug Design And Biomarkers, Gjumrakch Aliev, Ramon Cacabelos, V. Prakash Reddy

Chemistry Faculty Research & Creative Works

No abstract provided.

Neutron And Magnetic Studies Of La₀.₇Sr₀.₃Mn₁₋ₓcrₓo₃(X ≤ 0.7): A Homogeneous Charge-Ordered System, Thomas F. Creel, Jinbo Yang, Satish K. Malik, Sylvio Quezado, Oran Allan Pringle, William B. Yelon, William Joseph James

Physics Faculty Research & Creative Works

Structural and magnetic properties of La_0.7Sr_0.3Mn_1-xCr_xO₃ (0 < x ≤ 0.7) have been studied in order to determine the effect of substitution of Cr³⁺ for Mn³⁺. The data consist of neutron and x-ray powder-diffraction and magnetization measurements. We previously suggested these systems transition from ferromagnetic to antiferromagnetic ordering with the intermediate concentrations containing coexisting ferromagnetic and antiferromagnetic domains. Upon further detailed examination, we find that the neutron data can be fit using a single homogeneous long-range magnetically ordered state and compositionally dependent charge ordering. The magnetic structures are controlled by the competition between Mn-Mn, Mn-Cr, and Cr-Cr interactions (double exchange and superexchange). The metal to …

The Virtual Atomic And Molecular Data Centre (Vamdc) Consortium, Marie-Lise Dubernet, B. K. Antony, Ernesto Quintas-Sánchez, For Full List Of Authors, See Publisher's Website.

Chemistry Faculty Research & Creative Works

The Virtual Atomic and Molecular Data Centre (VAMDC) Consortium is a worldwide consortium which federates atomic and molecular databases through an e-science infrastructure and an organisation to support this activity. About 90% of the inter-connected databases handle data that are used for the interpretation of astronomical spectra and for modelling in many fields of astrophysics. Recently the VAMDC Consortium has connected databases from the radiation damage and the plasma communities, as well as promoting the publication of data from Indian institutes. This paper describes how the VAMDC Consortium is organised for the optimal distribution of atomic and molecular data for …

Sub-Millisecond Response Time In A Photorefractive Composite Operating Under Cw Conditions, Jong-Sik Moon, Tyler E. Stevens, Todd C. Monson, Dale L. Huber, Sung-Ho Jin, Jin-Woo Oh, Jeffrey G. Winiarz

Chemistry Faculty Research & Creative Works

Extensive study of photorefractive polymeric composites photosensitized with semiconductor nanocrystals has yielded data indicating that the inclusion of such nanocrystals enhances the charge-carrier mobility, and subsequently leads to a reduction in the photorefractive response time. Unfortunately, the included nanocrystals may also act as a source of deep traps, resulting in diminished diffraction efficiencies as well as reduced two beam coupling gain coefficients. Nonetheless, previous studies indicate that this problem is mitigated through the inclusion of semiconductor nanocrystals possessing a relatively narrow band-gap. Here, we fully exploit this property by doping PbS nanocrystals into a newly formulated photorefractive composite based on …

Calculating Potential Energy Curves With Fixed-Node Diffusion Monte Carlo: Co And N₂, Andrew D. Powell, Richard Dawes

Chemistry Faculty Research & Creative Works

This study reports on the prospect for the routine use of Quantum Monte Carlo (QMC) for the electronic structure problem, applying fixed-node Diffusion Monte Carlo (DMC) to generate highly accurate Born-Oppenheimer potential energy curves (PECs) for small molecular systems. The singlet ground electronic states of CO and N₂ were used as test cases. The PECs obtained by DMC employing multiconfigurational trial wavefunctions were compared with those obtained by conventional high-accuracy electronic structure methods such as multireference configuration interaction and/or the best available empirical spectroscopic curves. The goal was to test whether a straightforward procedure using available QMC codes could …

Electrodeposition And Characterization Of Metals And Metal Oxides For Energy Conversion And Storage, Ying-Chau Liu

Doctoral Dissertations

"This dissertation investigates the electrodeposition of metal and metal oxide thin films applicable to solar water splitting cells. Paper I describes the synthesis of cobalt hydroxide, ß-Co(OH)₂, by electrochemically reducing tris(ethylenediamine)cobalt(III) in alkaline solution. Paper II presents a scheme to convert the ß-Co(OH)₂ to CoOOH and Co₃O₄ and compares their catalytic activity for the oxygen evolution reaction. Co₃O₄ appears to be a more active catalyst than CoOOH based on Tafel analysis. However, when the observed current densities are corrected for the measured electrochemically active surface area, the linear region of the …

Liposomal Delivery Of Pde5 Inhibitors And Ut-15c To Human Erythrocytes, Elizabeth Anne Bowles

Doctoral Dissertations

"Previous studies have shown that the controlled release of adenosine triphosphate (ATP) from human erythrocytes is an important mechanism for the regulation of vascular caliber. However, erythrocytes from patients with pulmonary arterial hypertension (PAH) fail to release ATP in response to the physiological stimuli of exposure to low oxygen tension or mechanical deformation of a magnitude these cells would encounter in the pulmonary circulation. This defect could be a significant contributor to the increased pulmonary vascular resistance (PVR) that is the cause of the pathological increase in vascular pressures in humans with PAH.

One important approach to the treatment of …

Single Particle-Inductively Coupled Plasma-Mass Spectrometry Technology Development For Metallic Nanoparticle Characterization In Complex Matrices, Yongbo Dan

Doctoral Dissertations

"As the rapid growing of nanotechnology, the release of engineered nanoparticles (ENPs) into the environment is inevitable. After entering the real environment, ENPs tend to react with different components of the ecosystem (e.g. water, soil, air, plants) and make their characterization difficult. Analyzing ENPs in these complex matrices still remains as a grand challenge. ENPs characterization is normally the first step of risk assessment. Current analytical techniques have shown some limitations in revealing the unique characteristics of ENPs in complex matrices and reliable analytical techniques are in urgent need. Single particle inductively coupled plasma mass spectrometry (SP-ICP-MS) is an emerging …

Bioactivity/Cytotoxicity Of Micro-/Nano-Materials And Novel Development Of Fiber-Optic Probes For Single Cell Monitoring, Qingbo Yang

Doctoral Dissertations

"Manufactured nano-/micro-materials (MNMs) have been widely used and their interactions with niche biological environment are highly concerned for both of their biohazardous and bioactive effects, whereas no available comprehensive evaluations or regulations have been provided yet. This dissertation thus focuses on three major aspects: 1) fundamental toxicity understandings of a typical MNMs (zinc oxide nanoparticles), 2) bioactivity evaluations of representative bioactive MNMs, and 3) development of novel micro-probes for high spatial resolution monitoring. Firstly, the NP's concentration, irradiation, hydrodynamic size, and the localized pH, ionic strength, NP zeta-potential as well as dissolved oxygen levels were found correlated with the production …

Blended Learning In Chemistry Laboratory Courses: Enhancing Learning Outcomes And Aligning Student Needs With Available Resources, Shayna Brianne Burchett

Doctoral Dissertations

"Freshman science courses are intended to prepare students for the rigor and expectations of subsequent college science. While secondary education aims to prepare students for the college curriculum, many incoming freshman lack the sense of responsibility for their own learning that is essential for success in a college-level course. The freshman general-chemistry laboratory course at Missouri University of Science and Technology (Missouri S&T) was identified as a bottleneck course with a demand beyond accommodation capacity. To address the bottleneck and develop a sense of learner responsibility, a decision was made to investigate laboratory course delivery strategies. As a result of …

Continuous Flow Reactor For Carbonic Acid Hydrolysis/Pretreatment Of Microalgal Biomass To Produce Bioethanol, Nicholas Dudenhoeffer

Doctoral Dissertations

"In order to maximize bioethanol production an efficient pretreatment method for the hydrolysis of polysaccharides to fermentable sugars is necessary. Commonly used pretreatment methods are the slow enzymatic hydrolysis and the corrosive mineral acid hydrolysis process that requires a post-treatment neutralization step and generates waste stream. We investigated the high temperature water with carbonic acid catalyst as an alternative method. Carbonic acid generated from dissolved CO₂ is inexpensive and environmentally benign, and easily removed by decompression. A high pressure continuous flow reactor that can continuously process the wet biomass stream and perform the carbonic acid hydrolysis in-situ using the …

Contribution Of New Thiol Antioxidant In The Treatment Of Acetaminophen Toxicity, Ahdab Naeem Khayyat

Doctoral Dissertations

"Acetaminophen (N-acetyl-p-aminophenol, APAP) is one of the most widely used over-the-counter antipyretic analgesic medications. It is safe at therapeutic doses, but an overdose can result in severe hepato-nephrotoxicity, a leading cause of drug-induced acute liver failure in the U.S. Although a few different mechanisms have been proposed for APAP-induced toxicity, a significant amount of evidence has pointed to the potential involvement of oxidative stress in acetaminophen toxicity. Depletion of glutathione (GSH) is one of the initiating steps in APAP-induced toxicity; therefore, one strategy for restricting organ damage is to restore GSH levels by using GSH prodrugs like N-acetylcysteine (NAC). Although …

Synthesis And Functionalization Of A Triaryldiamine-Base Photoconductive/Photorefractive Composite, And Its Application To Aberrated Image Restoration, Yichen Liang

Doctoral Dissertations

"Organic photorefractive (PR) composites have recently emerged as an important class of materials for applications including high-density data storage, optical communication, and biomedical imaging. In an effort to further improve their performance, this study focused on the utilization of functionalized semiconductor nanocrystals to photosensitize triaryamine (TPD)-based PR composites, as well as the application of TPD-based PR composites in the restoration of aberrated optical information. A novel approach to functionalize CdSe quantum dot (QCdSe) was firstly introduced where the sulfonated triarydiamine (STPD) was used as charge-transporting ligand to passivate QCdSe. TPD-based photoconductive and PR composites were photosensitized with the STPD-passivated QCdSe …

Construction Of Multi-State Potential Energy Surfaces For Spectroscopy And Dynamics, Phalgun Lolur

Doctoral Dissertations

"This dissertation is about construction and visualization of multi-state Born-Oppenheimer potential energy surfaces which are essential for studying spectroscopy and dynamics. A potential energy surface is a mathematical function that represents the energy of a system as a function of its molecular geometry. The Born-Oppenheimer approximation enables us to solve the Schrödinger equation by separating the nuclear and electronic motions. Construction of potential energy surfaces has become a basic and crucial operation for chemists in order to compute various electronic states of molecules for understanding the spectroscopy, kinetics and dynamics of molecules. These methods have been used to successfully (i) …

Polyacrylamide And Its Derivatives For Oil Recovery, Zun Chen

Doctoral Dissertations

"Polyacrylamide is an umbrella term used to describe the homo-polymer of acrylamide and the copolymer of acrylamide with a small amount of other monomers. Owing to their superior property on increasing viscosity and gelling ability in the presence of crosslinkers, polyacrylamides has become the primarily selection for polymer flooding and gel treatment agent in enhanced oil recovery. Recent developments, performance, applications and limitations of polyacrylamides and its derivatives, including copolymers and hydrogels for enhancing oil recovery are reviewed.

A water-free suspension system was developed to synthesize PAMs and PAMs-microgel. Products are dry particle powder and ready to disperse in water. …

Functional Nanoporous Polyamide Aerogels, Malik Adnan Saeed

Doctoral Dissertations

"Aerogels are low-density materials consisting of 3D assemblies of nanoparticles with high open porosities and surface areas. Inspired by the extraordinary mechanical strength of polymer crosslinked aerogels, our recent attention is focused on inexpensive multifunctional isocyanates reacting with a variety of aromatic, organometallic and inorganic monomers. Three such systems discussed here are:

(A) Polymeric aerogels synthesized via a room temperature reaction of an aromatic triisocyanate with pyromellitic acid. Using solid-state CPMAS ¹³C and ¹⁵N NMR, it was found that the skeletal framework was a statistical co-polymer of polyamide, polyurea and polyimide. Stepwise pyrolytic decomposition followed by reactive etching …

New Polyanion-Based Cathode Materials For Alkali-Ion Batteries, Hooman Yaghoobnejad Asl

Doctoral Dissertations

"A number of new materials have been discovered through exploratory synthesis with the aim to be studied as the positive electrode (cathode) in Li-ion and Na-ion batteries. The focus has been set on the ease of synthesis, cost and availability of active ingredients in the battery, and decent cycle-life performance through a combination of iron and several polyanionic ligands. An emphasis has been placed also on phosphite (HPO₃^2-) as a polyanionic ligand, mainly due to the fact that it has not been studied seriously before as a polyanion for cathode materials. The concept of mixed polyanions, for …

Tracking Silver, Gold, And Titanium Dioxide Nanoparticles Through Drinking Water Systems By Single Particle - Inductively Coupled Plasma - Mass Spectrometry, Ariel Renee Donovan

Masters Theses

"Single particle (SP)-ICP-MS methods were developed to characterize and quantify Ti-containing, titanium dioxide, silver, and gold NP concentration, size, size distribution and dissolved metal element concentration in surface water and treated drinking water. The effectiveness of conventional drinking water treatments (including lime softening, alum coagulation, filtration, and disinfection) to remove NPs from surface water was evaluated using six-gang stirrer jar test simulations. Six-gang stirrers were used to simulate drinking water treatments including lime softening, alum coagulation, powdered activated carbon sorption, filtration, and disinfection by free chlorine. Lime softening effectively removed most nanoparticles added. Source and drinking waters from three large …