Physical Sciences and Mathematics Commons^™

Two Algorithms For The Reorganisation Of The Problem List By Organ System, Daniel B. Hier, Joshua Pearson

Chemistry Faculty Research & Creative Works

Objective Long Problem Lists Can Be Challenging to Use. Reorganization of the Problem List by Organ System is a Strategy for Making Long Problem Lists More Manageable. Methods in a Small-Town Primary Care Setting, We Examined 4950 Unique Problem Lists over 5 Years (24 033 Total Problems and 2170 Unique Problems) from Our Electronic Health Record. All Problems Were Mapped to the International Classification of Diseases, 10th Revision, Clinical Modification (ICD-10-CM) and SNOMED CT Codes. We Developed Two Different Algorithms for Reorganizing the Problem List by Organ System based on Either the ICD-10-CM or the SNOMED CT Code. Results the …

Cuinse₂ Nanotube Arrays For Efficient Solar Energy Conversion, Wipula Priya Liyanage, Manashi Nath

Chemistry Faculty Research & Creative Works

Highly uniform and vertically aligned p-type CuInSe₂ (CISe) nanotube arrays were fabricated through a unique protocol, incorporating confined electrodeposition on lithographically patterned nanoelectrodes. This protocol can be readily adapted to fabricate nanotube arrays of other photoabsorber and functional materials with precisely controllable design parameters. Ternary CISe nanotube arrays were electrodeposited congruently from a single electrolytic bath and the resulting nanotube arrays were studied through powder X-ray diffraction as well as elemental analysis which revealed compositional purity. Detailed photoelectrochemical (PEC) characterizations in a liquid junction cell were also carried out to investigate the photoconversion efficiency. It was observed that the …

Facile One-Pot Synthesis Of Nico₂Se₄-Rgo On Ni Foam For High Performance Hybrid Supercapacitors, Bahareh Golrokh Amin, Jahangir Masud, Manashi Nath

Chemistry Faculty Research & Creative Works

A facile, innovative synthesis for the fabrication of NiCo₂Se₄-rGO on a Ni foam nanocomposite via a simple hydrothermal reaction is proposed. The as-prepared NiCo₂Se₄-rGO@Ni foam electrode was tested through pxrd, TEM, SEM, and EDS to characterize the morphology and the purity of the material. The bimetallic electrode exhibited outstanding electrochemical performance with a high specific capacitance of 2038.55 F g^-1 at 1 A g^-1. NiCo₂Se₄-rGO@Ni foam exhibits an extensive cycling stability after 1000 cycles by retaining 90% of its initial capacity. A superior energy density …

Enhanced Piezoresponse And Nonlinear Optical Properties Of Fluorinated Self-Assembled Peptide Nanotubes, Soma Khanra, Sandra V. Vassiliades, Wendel A. Alves, Kaidi Yang, Rainer Glaser, Kartik Ghosh, Payal Bhattacharya, Ping Yu, Suchismita Guha

Chemistry Faculty Research & Creative Works

Self-assembled L,L-diphenylalanine (FF) nanostructures offer an attractive platform for photonics and nonlinear optics. The nonlinear optical (NLO) coefficients of FF nanotubes depend on the diameter of the tube [S. Khanra et al. Phys. Chem. Chem. Phys. 19(4), 3084-3093 (2017)]. To further enhance the NLO properties of FF, we search for structural modifications. Here, we report on the synthesis of fluorinated FF dipeptides by replacing one ortho-hydrogen atom in each of the phenyl groups of FF by a fluorine atom. Density-functional theoretical calculations yield insights into minimum energy conformers of fluorinated FF (Fl-FF). Fl-FF self-assembles akin to FF into micron-length tubes. …

Novel Highly Porous Ceramic And Metal Aerogels From Xerogel Powder Precursors, And Methods For Their Production And Use, Nicholas Leventis, Chariklia Sotiriou-Leventis, Malik Adnan Saeed, Parwani Rewatkar, Tahereh Taghvaee

Chemistry Faculty Research & Creative Works

The present invention discloses novel methods for producing highly porous ceramic and/or metal aerogel monolithic objects that are hard, sturdy, and resistant to high temperatures. These methods comprise preparing nanoparticulate oxides of metals and/or metalloids via a step of vigorous stirring to prevent gelation, preparing polymer-modified xerogel powder compositions by reacting said nanoparticulate oxides with one or more polyfunctional monomers, compressing said polymer-modified xerogel powder compositions into shaped compacts, and carbothermal conversion of the shaped xerogel compacts via pyrolysis to provide the highly porous ceramic and/or metal aerogel monolithic objects that have the same shapes as to their corresponding xerogel …

Electrochemistry Of Illusive Barbosalite, Fe²⁺Fe³⁺ 2(Po₄)₂(Oh)₂: An Iron Phosphate Related To Lipscombite Structure, Prashanth Sandineni, Kartik Ghosh, Amitava Choudhury

Chemistry Faculty Research & Creative Works

Barbosalite, an iron hydroxy-phosphate belonging to the family of Lazulite has been synthesized using hydrothermal route and its electrochemical property is investigated for the first time with respect to Li-ion batteries. The structure, as determined from single-crystal X-ray diffraction data, built up of undulating layers of FeO₆ octahedra, consisting of trimers and PO₄ tetrahedral units. Magnetic susceptibility measurements show predominant overall anti-ferromagnetic interactions and room temperature 57Fe Mössbauer spectroscopic studies confirm the mixed 3+ and 2+ oxidation states of Fe in the compound. The compound is stable up to 400°C and undergo facile electrochemical lithium insertion. Galvanostatic charge-discharge …

State-To-State Inelastic Rotational Cross Sections In Five-Atom Systems With The Multiconfiguration Time Dependent Hartree Method, Steve Ndengue, Yohann Scribano, Fabien Gatti, Richard Dawes

Chemistry Faculty Research & Creative Works

We present a MultiConfiguration Time Dependent Hartree (MCTDH) method as an attractive alternative approach to the usual quantum close-coupling method that approaches some computational limits in the calculation of rotational excitation (and de-excitation) between polyatomic molecules (here collisions between triatomic and diatomic rigid molecules). We have performed a computational investigation of the rotational (de-)excitation of the benchmark rigid rotor H₂O-H₂ system on a recently developed Potential Energy Surface of the complex using the MCTDH method. We focus here on excitations and de-excitations from the 0₀₀, 1₁₁, and 1₁₀ states of H_{2 …}

Computational Study Of The Ro-Vibrational Spectrum Of Co-Co₂, Eduardo Castro-Juarez, Xiao-Gang Wang, Tucker Carrington Jr., Ernesto Quintas-Sánchez, Richard Dawes

Chemistry Faculty Research & Creative Works

An accurate ab initio ground-state intermolecular potential energy surface (PES) was determined for the CO-CO₂ van der Waals dimer. The Lanczos algorithm was used to compute rovibrational energies on this PES. For both the C-in and O-in T-shaped isomers, the fundamental transition frequencies agree well with previous experimental results. We confirm that the in-plane states previously observed are geared states. In addition, we have computed and assigned many other vibrational states. The rotational constants we determine from J = 1 energy levels agree well with their experimental counterparts. Planar and out-of-plane cuts of some of the wavefunctions we compute …

Enhanced Flocculation Using Drinking Water Treatment Plant Sedimentation Residual Solids, Sandhya Rao Poleneni, Enos Inniss, Honglan Shi, John Yang, Bin Hua, Joseph Clamp

Chemistry Faculty Research & Creative Works

Inefficient removal of total organic carbon (TOC) leads to the formation of carcinogenic disinfection by-products (DBPs) when a disinfectant is added. This study is performed in an effort to develop a simple, non-invasive, and cost-effective technology that will effectively lower organic precursors by having water utilities reuse their treatment residual solids. Jar tests are used to simulate drinking water treatment processes with coagulants-aluminum sulfate (alum), poly-aluminum chloride (PACl), and ferric chloride and their residual solids. Ten coagulant-to-residual (C/R) ratios are tested with water from the Missouri River at Coopers Landing in Columbia, MO versus alluvial ground waters. This treatment results …

Adhesion Of Two-Dimensional Titanium Carbides (Mxenes) And Graphene To Silicon, Yanxiao Li, Shuohan Huang, Congjie Wei, Chenglin Wu, Vadym Mochalin

Civil, Architectural and Environmental Engineering Faculty Research & Creative Works

Two-dimensional transition metal carbides (MXenes) have attracted a great interest of the research community as a relatively recently discovered large class of materials with unique electronic and optical properties. Understanding of adhesion between MXenes and various substrates is critically important for MXene device fabrication and performance. We report results of direct atomic force microscopy (AFM) measurements of adhesion of two MXenes (Ti₃C₂T_x and Ti₂CT_x) with a SiO₂ coated Si spherical tip. The Maugis-Dugdale theory was applied to convert the AFM measured adhesion force to adhesion energy, while taking into account …

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

Chemistry Faculty Research & Creative Works

The Ideal Gas Heat Capacity, C_p, of Cesium Atoms is Calculated to High Temperatures using Statistical Mechanics. There Are a Large Number of Electronic States in the State Sum that Determines the Partition Function: 174 Known Levels for Cesium Atoms Below the First Ionization Potential. Thus, at High Temperatures, C_p Becomes Very Large Unless the Number of Contributing States is Constrained. Two Arguments Are Used to Do This. First, at High Temperatures, the Increased Size of the Atoms Constrains the Sum (Bethe Method). Second, the Existence of Interacting Charged Species at Higher Temperatures, Which Lowers the Ionization …

Ultrasensitive And Highly Selective Ni₃Te₂ As A Nonenzymatic Glucose Sensor At Extremely Low Working Potential, Bahareh Golrokh Amin, Umanga De Silva, Jahangir Masud, Manashi Nath

Chemistry Faculty Research & Creative Works

Developing Nonenzymatic glucose biosensors has recently been at the center of attention owing to their potential application in implantable and continuous glucose monitoring systems. In this article, nickel telluride nanostructure with the generic formula of Ni₃Te₂ has been reported as a highly efficient electrocatalyst for glucose oxidation, functional at a low operating potential. Ni₃Te₂ nanostructures were prepared by two synthesis methods, direct electrodeposition on the electrode and hydrothermal method. The electrodeposited Ni₃Te₂ exhibited a wide linear range of response corresponding to glucose oxidation exhibiting a high sensitivity of 41.615 mA cm …

The Transformative Possibilities Of The Microbiota And Mycobiota For Health, Disease, Aging, And Technological Innovation, Lucas Jones, Jessica Kumar, Adil Mistry, Thriveen Sankar Chittoor Mana, George Perry, Prakash Reddy, Mark Obrenovich

Chemistry Faculty Research & Creative Works

The gut microbiota is extremely important for the health of the host across its lifespan. Recent studies have elucidated connections between the gut microbiota and neurological disease and disorders such as depression, anxiety, Alzheimer's disease (AD), autism, and a host of other brain illnesses. Dysbiosis of the normal gut flora can have negative consequences for humans, especially throughout key periods during our lifespan as the gut microbes change with age in both phenotype and number of bacterial species. Neurologic diseases, mental disorders, and euthymic states are influenced by alterations in the metabolites produced by gut microbial milieu. We introduce a …

Facile And Label-Free Electrochemical Biosensors For Microrna Detection Based On Dna Origami Nanostructures, Shuo Han, Wenyan Liu, Shuo Yang, Risheng Wang

Chemistry Faculty Research & Creative Works

MicroRNAs (miRNAs) have emerged as the promising molecular biomarkers for early diagnosis and enhanced understanding of the molecular pathogenesis of cancers as well as certain diseases. Here, a facile, label-free, and amplification-free electrochemical biosensor was developed to detect miRNA by using DNA origami nanostructure-supported DNA probes, with methylene blue (MB) serving as the hybridization redox indicator, for the first time. Specifically, the use of cross-shaped DNA origami nanostructures containing multiple single-stranded DNA probes at preselected locations on each DNA nanostructure could increase the accessibility and the recognition efficiency of the probes (due to the rational controlled density of DNA probes). …

Iron Detection And Remediation With A Functionalized Porous Polymer Applied To Environmental Water Samples, Sumin Lee, Adam Uliana, Mercedes K. Taylor, Gary J. Long, Fernande Grandjean, For Full List Of Authors, See Publisher's Website.

Chemistry Faculty Research & Creative Works

Iron is one of the most abundant elements in the environment and in the human body. As an essential nutrient, iron homeostasis is tightly regulated, and iron dysregulation is implicated in numerous pathologies, including neuro-degenerative diseases, atherosclerosis, and diabetes. Endogenous iron pool concentrations are directly linked to iron ion uptake from environmental sources such as drinking water, providing motivation for developing new technologies for assessing iron(ii) and iron(iii) levels in water. However, conventional methods for measuring aqueous iron pools remain laborious and costly and often require sophisticated equipment and/or additional processing steps to remove the iron ions from the original …

In Situ Nmr Parameter Monitoring Systems And Methods For Measuring Ph And Temperature, Ming Huang, Lingyu Chi, Rex E. Gerald Ii, Jie Huang, Annalise R. Pfaff, Klaus Woelk

Electrical and Computer Engineering Faculty Research & Creative Works

Devices and methods are provided for measuring temperatures and pHs of a sample in situ using NMR spectroscopy, and for sealing one or more ends of a capillary tube after a reference material has been added to the capillary tube, which is used in an in situ NMR temperature measurement device. A method for measuring a pH of a sample in situ using NMR spectroscopy includes providing an in situ NMR pH measurement device. This device includes a sample housing member configured to house a target sample, at least one pH sensor configured to exhibit an NMR spectral change due …

The Protective Effect Of N-Acetylcysteine Amide Against Paraquat-Induced Neurotoxicity, Burhan Ates, Nigar Vardi, Hakan Parlakpinar, Merve Goksin Karaaslan, Ismet Yilmaz, Nuran Ercal

Chemistry Faculty Research & Creative Works

N-acetylcysteine amide (NACA) is a new antioxidant molecule with powerful radical scavenging properties. The aim of this study was to investigate neuroprotective effects of NACA against paraquat (PQ) toxicity in the midbrains of rats by using motor coordination tests and biochemical and histological analysis. Thirty adult Wistar albino rats were divided into three groups: Group 1: control (n = 10), Group 2: PQ (10 mg/kg) (n = 10), and Group 3: PQ (10 mg/kg) + NACA (100 mg/kg) (n = 10). NACA was administrated intraperitoneally 30 min before PQ injection. Performance was measured for a period of 28 days. The …

Radical Scavenging Of Poly(Methyl Methacrylate) Bone Cement By Rifampin And Clinically Relevant Properties Of The Rifampin-Loaded Cement, G. A. Funk, E. M. Menuey, K. A. Cole, Thomas P. Schuman, K. V. Kilway, T. E. Mciff

Chemistry Faculty Research & Creative Works

Objectives: The objective of this study was to characterize the effect of rifampin incorporation into poly(methyl methacrylate) (pMMA) bone cement. While incompatibilities between the two materials have been previously noted, we sought to identify and quantify the cause of rifampin's effects, including alterations in curing properties, mechanical strength, and residual monomer content.

Methods: Four cement groups were prepared using commercial pMMA bone cement: a control; one with 1 g of rifampin; and one each with equimolar amounts of ascorbic acid or hydroquinone relative to the amount of rifampin added. The handling properties, setting time, exothermic output, and monomer loss were …

Mass Spectrometry Analysis Of Contaminants Of Emerging Concern: Nanoparticles, Algal Toxins, And Cyanotoxins In Natural Waters And Their Potential Health Impacts, Ariel R. Donovan

Doctoral Dissertations

“The analysis of contaminants of emerging concern is critical to protecting environmental health. In the presented dissertation, two groups of contaminants of emerging concern were assessed using mass spectrometry methods: nanoparticles and algal and cyanotoxins.

Analysis of metal oxide nanoparticles in environmental matrices has been a challenging issue, as most traditional methods require complicated sample preparation methods or that can alter or destroy the nanoparticles in the system. Single particle inductively coupled plasma mass spectrometry (SP-ICP-MS) methods were used to detect metal oxide nanoparticles in surface waters and their removal through drinking water treatment simulations while retaining all information regarding …

Design, Synthesis, Characterization And Anti-Cancer Effects Evaluation Of Interchain Cysteine Linked Antibody Drug Conjugates, Ke Li

Doctoral Dissertations

"Antibody drug conjugates (ADCs) are emerging therapeutic products specially designed for the treatment of cancers. Potent cytotoxic agents are linked to antibodies via linkers. Antibody drug conjugates, which take advantage of both antibodies and cytotoxic agents, showed high selectivity towards cancer cells. Cytotoxic agents are delivered to the cancer cells selectively and kill them from inside while leaving low or non-toxicity towards normal cells. Antibody drug conjugates are actually heterogeneous mixtures. The major heterogeneities mainly lie in the drug to antibody ratio (DAR) and drug linking positions, both of which potentially affect the therapeutic index of ADCs. In this research, …

Designing Novel Multinary Transition Metal Selenides As High-Efficiency Oxygen Evolution Reaction Electrocatalysts And Investigating Surface Properties, Xi Cao

Doctoral Dissertations

”Water splitting has been widely considered to be an efficient way to generate sustainable and renewable energy resources in fuel cells, metal-air batteries and other energy conversion devices. Exploring efficient electrocatalysts to expedite the anodic oxygen evolution reaction (OER) is a crucial task that needs to be addressed to boost the practical application of water splitting. This research focuses on the identification of OER electrocatalysts by systematically designing non-stochiometric mixed transition metal-based selenide OER electrocatalysts through combinatorial electrodeposition and investigation of selenide-based naturally occurring minerals as effective OER electrocatalyst. Paper I describes the study of Ni-Fe-Co selenides as OER catalysts …

Three-Dimensional Nanotube Arrays For Solar Energy Harvesting And Production Of Solar Fuels, Wipula P. R. Liyanage

Doctoral Dissertations

"Over the past decade extensive research has been carried out on photovoltaic semiconductors to provide a solution towards a renewable energy future. Fabricating high-efficiency photovoltaic devices largely rely on nanostructuring the photoabsorber layers due to the ability of improving photoabsorption, photocurrent generation and transport in nanometer scale. Vertically aligned, highly uniform nanorods and nanowire arrays for solar energy conversion have been explored as potential candidates for solar energy conversion and solar-fuel generation owing to their enhanced photoconversion efficiencies.

However, controlled fabrication of nanorod and especially nanotube arrays with uniform size and shape and a pre-determined distribution density is still a …

The Benefit Of Precise Chemical Shift And Concentration Referencing In Nmr Applications, Ming Huang

Doctoral Dissertations

“In Nuclear Magnetic Resonance (NMR) spectroscopy, the chemical shift and intensity of NMR signals provide critical information about a sample's molecular structure, reaction conditions, and material properties. For the precise determination of structures and properties, it is critical to know sample or reaction conditions such as temperature, pH, concentration, or absolute amount of material. Chemical-shift and signal-intensity calibrations play a key role for extracting the maximum amount of information from NMR experiments. In this dissertation, internal and external reference standards are used to calibrate NMR spectra with respect to chemical shift and signal intensity. Sealed capillary tubes filled with specific …

Development And Demonstration Of Sampling Techniques For A Chirped Pulse Fourier Transform Microwave Spectrometer, Frank Edward Marshall

Doctoral Dissertations

"With the introduction of the Chirped Pulse-Fourier Transform Microwave Spectrometer in the past decade, it has become possible to rapidly study the rotational spectra of molecules in the gas phase. It is possible to study molecules that are not normally in the gas phase through the use of various sourcing techniques. The development of both the heated nozzle and the laser ablation sourcing techniques allow for the study of liquids and solids, respectively. The design and performance of these sources will be presented in detail and discussed. Additionally, the development of a Multi-Antennae detection scheme, useful in improving overall sensitivity …

Exploring Transition Metal Chalcogenides For Bio Sensing And Environmental Remediation, Bahareh Golrokh Amin

Doctoral Dissertations

“Electrocatalysts play an inevitable role in many applications including energy storage, energy conversion, and biosensing. The state-of-the-art noble metal-based electrocatalysts have long been used in full water splitting, non-enzymatic glucose sensing, and supercapacitors. However, scarcity and high cost of noble metals restrict utilization of such electrocatalysts in large-scale implementations. Transition metal-based electrodes have been considered as a potential solution to address these drawbacks as well as to enhance the electrocatalytic performance. In this work, applicability of non-oxidic transition metal based electrocatalysts is evaluated. Transition metal chalcogenides are expected to have high catalytic performance owing to their facilitated electron cloud delocalization …

Development Of Functional Ionic Liquids For Separation And Recovery Of Rare Earth Elements, Mostafa Khodakarami

Doctoral Dissertations

“This research focused on the design and synthesis of task-specific ionic liquids for enhanced extraction and separation of rare earth elements (REEs). Two novel ammonium-based functional ionic liquids (FILs) with oxygen donating groups: trioctyl(2-ethoxy-2-oxoethyl)ammonium dihexyl diglycolamate, [OcGBOEt][DHDGA], and tricaprylmethylammonium dihexyl diglycolamate, [A336][DHDGA] were synthesized and tested for the recovery and separation of selected REEs from aqueous solutions. Functionalities with different denticities were incorporated into both anionic and cationic parts of ionic liquids, which are solely composed of incinerable atoms including C, H, O, and N. The structural, physical, and chemical properties of the synthesized FILs were studied using nuclear magnetic …

Electrodeposition Of Epitaxial Metal Thin Films On Silicon For Energy Conversion And Flexible Electronics, Qingzhi Chen

Doctoral Dissertations

"This research focuses on epitaxial electrodeposition of two coinage metals: Au and Ag thin films on the silicon surface and their applications in flexible electronics and energy conversion and storage. The first paper: Photoelectrochemistry of ultrathin, semi-transparent, and catalytic gold films electrodeposited epitaxially onto n-silicon (111) describes the epitaxial electrodeposition of Au thin films on n-type Si using a simple HAuCl4 bath and the photoelectrochemical properties of the Au-Si junction barrier. The effect of the Au layer on the interfacial energetics as well as the stability of the photoelectrode as a function of the Au coverage/thickness is determined in a …

Dynamical Interference In The Vibronic Bond Breaking Reaction Of Hco, Shanyu Han, Xianfeng Zheng, Steve A. Ndengue, Yu Song, Richard Dawes, For Full List Of Authors, See Publisher's Website.

Chemistry Faculty Research & Creative Works

First-principles treatments of quantum molecular reaction dynamics have reached the level of quantitative accuracy even in cases with strong non-Born-Oppenheimer effects. This achievement permits the interpretation of puzzling experimental phenomena related to dynamics governed by multiple coupled potential energy surfaces. We present a combined experimental and theoretical study of the photodissociation of formyl radical (HCO). Oscillations observed in the distribution of product states are found to arise from the interference of matter waves-a manifestation analogous to Young's double-slit experiment.

Polyurea Aerogels: From Nanoscopic To Macroscopic Properties, Tahereh Taghvaee

Doctoral Dissertations

"The morphology of a material is intrinsically a qualitative property and in order to relate nanomorphology to synthetic conditions, it is necessary to express nano/micro-structure quantitatively. In this context, polyurea aerogels were chosen as a model system with demonstrated potential for rich nanomorphology and being guided by a statistical Design-of-Experiments model, a large array of materials (208) with identical chemical composition, but quite different nanostructures were prepared. By reflecting upon the SEM images, it was realized that our first pre-verbal impression about a nanostructure is related to its openness and texture; the former is quantified by porosity (Π), and the …

Removal Of Antimony And Bismuth From Copper Electrorefining Electrolyte By Two Proprietary Solvent Extraction Extractants, Andrew Artzer

Masters Theses

"Antimony and bismuth are two of the most problematic impurities in copper electrorefining (ER). Because of this, much research has been done investigating the ways to remove them. Processes that are currently being used industrially include anode additions, liberators, ion exchange (IX), and solvent extraction (SX). Of these, liberators and anode additions are the most common while SX is the least, mostly being used for arsenic removal. There are other methods that have been evaluated, but are not in commercial use. These include the use of various electrolyte additives, and adsorbents such as bentonite clay and heavy metal sulfates.

Two …