Icp-Oes Analysis Of The Chemical Composition Of Hypergolic Mixtures, 2015 Virginia Commonwealth University
Icp-Oes Analysis Of The Chemical Composition Of Hypergolic Mixtures, Monique Jones
Undergraduate Research Posters
Hypergolic mixtures involve a chemical reaction between an oxidant and a fuel source. These reactions are self-igniting and can be performed using common household materials. The ease of access to the reactants, and delayed ignition have increased the occurrence of hypergolic mixtures in arson-related crimes and incendiary devices. Currently, few chemical signatures exist to link hypergolic residues to a perpetrator. This makes it difficult to obtain forensically relevant information from evidence during an investigation. A hypergolic reaction of interest to forensic laboratories involves combustion between a glycol-based fuel source and potassium permanganate. Past studies have determined that one can distinguish …
Investigation Into The Competitive Partitioning Of Dissociated H2 And D2 On Activated Fischer-Tropsch Catalysts, 2015 University of Kentucky
Investigation Into The Competitive Partitioning Of Dissociated H2 And D2 On Activated Fischer-Tropsch Catalysts, Wilson D. Shafer
Theses and Dissertations--Chemistry
The Fischer-Tropsch process, discovered in the early to mid-1920s, still has researchers disputing the C1 monomer, and the rate-determining step. A tremendous amount of work, over the years, has focused on how hydrogen plays a role in the pseudo-polymerization of chain initiation and propagation, in an attempt to reveal the mechanism. These investigations attempted to elucidate the debated issues through studying the kinetic isotopic effect (KIE) for CO hydrogenation by switching the syngas from CO/H2 to CO/D2 during a steady-state period. Applying this switching step could result in a deviation in the rate of CO hydrogenation, indicating …
Sharp Rna Recognition Motif Optimizations, Extensions, And Mutations For Use In 2d And 3d Nmr Experiments, 2015 University of Akron Main Campus
Sharp Rna Recognition Motif Optimizations, Extensions, And Mutations For Use In 2d And 3d Nmr Experiments, Shaun M. Christie
Williams Honors College, Honors Research Projects
SMRT/HDAC Associated Repressor Protein interacts with the long noncoding RNA, produced by SRA, by binding at the RRMs. Three projects were done to prepare the truncated proteins for use in 2D and 3D NMR experiments. The first focuses on RRM 3 and its optimization during the purification process. The second focuses on RRM 2-4, which was found to be missing two alpha helices that may be important for protein stability. These helices can also interact with RRM 3 as well due to the tight association of RRMs 3 and 4. The two step PCR extension of RRM 2-4 was assumed …
Distributions And Formations Of Hono In The Troposphere, 2015 University at Albany, State University of New York
Distributions And Formations Of Hono In The Troposphere, Dennis Pu
Legacy Theses & Dissertations (2009 - 2024)
Nitrous acid (HONO) is an important reactive nitrogen species and a precursor to the hydroxyl radical. It plays important roles in reactive nitrogen recycling and in photo-oxidant formation in the troposphere. However, much is still unknown about its formation mechanisms and distributions in the troposphere. This research is part of NOMADSS (Nitrogen, Oxidants, Mercury, and Aerosol Distributions, Sources and Sinks) field study contributed by over 10 research groups in the United States to investigate the tropospheric chemistry of reactive nitrogen, mercury, oxidant and aerosols. One of the goals was to study the HONO distribution and formation mechanisms in the troposphere. …
The Role Of Hydroxyl Channel In Defining Selected Physicochemical Peculiarities Exhibited By Hydroxyapatite, 2015 Chapman University
The Role Of Hydroxyl Channel In Defining Selected Physicochemical Peculiarities Exhibited By Hydroxyapatite, Vuk Uskoković
Pharmacy Faculty Articles and Research
Mysteries surrounding the most important mineral for the vertebrate biology, hydroxyapatite, are many. Perhaps the Greek root of its name, απαταo, meaning ‘to deceive’ and given to its mineral form by the early gem collectors who confused it with more precious stones, is still applicable today, though in a different connotation, descriptive of a number of physicochemical peculiarities exhibited by it. Comparable to water as the epitome of peculiarities in the realm of liquids, hydroxyapatite can serve as a paradigm for peculiarities in the world of solids. Ten of the peculiar properties of hydroxyapatite are sketched in this review piece, …
Computational Estimation Of Pka Values, 2014 Wright State University
Computational Estimation Of Pka Values, Paul Seybold, George Shields
Berhane Temelso
The pKa of a compound is one of its most important properties as it defines the specific molecular forms that will prevail under different pH conditions. Accordingly, accurate means for computational estimation of this property are of particular interest. Two main techniques for this purpose have emerged: (1) a first principles approach that relies on basic physical concepts and requires high computational resources, but is independent of experimental input and (2) a linear free energy or quantitative structure–activity relationship (QSAR) approach that combines molecular structural and energetic descriptors with available experimental pKa data to reduce computational demand and yield good …
Molecular Probes For The Detection Of Zn2+ And Fe3+ Ions, 2014 University of Southern Mississippi
Molecular Probes For The Detection Of Zn2+ And Fe3+ Ions, Erendra Manandhar
Dissertations
A number of molecular probes have been designed and synthesized for the detection of Zn2+ and Fe3+ ions. Two types of functional groups have been incorporated into the molecular scaffolds to utilize different fluorescent mechanisms. The first class of receptors contains a pyrene moiety. These molecular probes use the excimer mechanism for the detection of Zn2+ ion. The probes work well in an organic solvent with a detection limit of 20 nM (one ppb). Alternatives are made to make them water soluble, but this proved to be difficult. An interesting ion-induced self-assembly system will also be discussed. …
Ranking Methods For Global Optimization Of Molecular Structures, 2014 East Tennessee State University
Ranking Methods For Global Optimization Of Molecular Structures, John Norman Mcmeen Jr
Electronic Theses and Dissertations
This work presents heuristics for searching large sets of molecular structures for low-energy, stable systems. The goal is to find the globally optimal structures in less time or by consuming less computational resources. The strategies intermittently evaluate and rank structures during molecular dynamics optimizations, culling possible weaker solutions from evaluations earlier, leaving better solutions to receive more simulation time. Although some imprecision was introduced from not allowing all structures to fully optimize before ranking, the strategies identify metrics that can be used to make these searches more efficient when computational resources are limited.
Selective Indicators For Optical Determination Of Disease Biomarkers, 2014 Portland State University
Selective Indicators For Optical Determination Of Disease Biomarkers, Lovemore Hakuna
Dissertations and Theses
The most abundant biological thiols, homocysteine (Hcy), cysteine (Cys) and glutathione (GSH) have been the subject of intense research due to their association with a wide range of diseases. They play a key role in maintaining the redox status of biological systems. Selective detection methods for these thiols are challenging due to their similar structures and properties. Current commercially available detection methods use separations, fragile and expensive enzymatic or immunogenic materials and complex instrumentation. This has led to a global effort towards developing simple and inexpensive optical probes and indicators selective for specific biological thiols.
Highly selective chemical probes and …
Development Of A Surface-Enhanced Raman Spectroscopy Method For The Detection Of Benzodiazepines In Urine, 2014 Florida International University
Development Of A Surface-Enhanced Raman Spectroscopy Method For The Detection Of Benzodiazepines In Urine, Erika L. Doctor
FIU Electronic Theses and Dissertations
Benzodiazepines are among the most prescribed compounds for anti-anxiety and are present in many toxicological screens. These drugs are also prominent in the commission of drug facilitated sexual assaults due their effects on the central nervous system. Due to their potency, a low dose of these compounds is often administered to victims; therefore, the target detection limit for these compounds in biological samples is 10 ng/mL. Currently these compounds are predominantly analyzed using immunoassay techniques; however more specific screening methods are needed.
The goal of this dissertation was to develop a rapid, specific screening technique for benzodiazepines in urine samples …
Engineered Nanoparticles For Detection And Treatment Of Bacteria And Biofilms, 2014 University of Massachusetts Amherst
Engineered Nanoparticles For Detection And Treatment Of Bacteria And Biofilms, Xiaoning Li
Doctoral Dissertations
Rapid and sensitive detection and identification of bacteria woud control and prevent bacterial infection and disease, enhancing the likelihood of early diagnosis and treatment. Especially developing effective biosensor for identification of bacteria species involved in formation of biofilms, which cause chronic and persistent diseases, would promote diagnostic and therapeutic efficiency. Conventional detection methods are limited by sensitivity and required time. First part of my research has been focused on developing a rapid, simple, and sensitive biosensor aiming at portable device application for detection of bacteria in water samples. This sensor is able to detect bacteria at low concentration and generate …
Development Of Presumptive And Confirmatory Analytical Methods For The Simultaneous Detection Of Multiple Improvised Explosives, 2014 Florida International University
Development Of Presumptive And Confirmatory Analytical Methods For The Simultaneous Detection Of Multiple Improvised Explosives, Kelley L. Peters
FIU Electronic Theses and Dissertations
In recent years, there has been a dramatic increase in the use of improvised explosive devices (IEDs) due to ease of synthesis and improved controls placed on commercial/military explosives. Commonly used materials for IED preparations include fertilizers and industrial chemicals containing oxidizers such as ClO3-, ClO4-, and NO3-, as well as other less stable compounds, such as peroxides. Due to these materials having a wide range of volatility, polarity, and composition, detection can be challenging, increasing the amount of time before any analytical information on the identity of the explosive can …
Peptide Arrays For Detecting Naphthenic Acids In Oil Sands Process Affected Water, 2014 Chapman University
Peptide Arrays For Detecting Naphthenic Acids In Oil Sands Process Affected Water, Kamaljit Kaur, Subir Bhattacharjee, Rajesh G. Pillai, Sahar Ahmed, Sarfuddin Azmi
Pharmacy Faculty Articles and Research
Naphthenic acids (NAs) are water-soluble components of petroleum. The characterization and quantification of NAs by analytical methods have proved quite challenging, whilst the toxic effects of these water-soluble compounds on a variety of organisms adversely affecting reproduction and steroid production is becoming apparent. In this study, we report a fluorescence-based competitive binding method for rapid sensing of the presence of NAs using cellulosic peptide array strips as sensors. The peptide array was designed from sequences derived from the estrogen receptor (ER). Several of these peptides were able to detect the presence of NAs at low micromolar (∼5 mg L−1 …
Receptor For Fluorescence Sensing Of Organic Acid And Method Of Preparation Thereof (유기산 형광 인지 수용체 및 이의 제조방법), 2014 Kyungpook National University
Receptor For Fluorescence Sensing Of Organic Acid And Method Of Preparation Thereof (유기산 형광 인지 수용체 및 이의 제조방법), Hong Seok Kim, Md Wasi Ahmad
Dr. Mohammad Wasi Ahmad (Md Wasi Ahmad)
The invention relates to the receptor it is the novel cholestane -based fluorescence which selectively reacts to the organic acid the pyrene group is bound as the fluorescence having the selectivity in the organic acid the receptor and a manufacturing method thereof in the imidazole -based cholestane introducing the imidazole to more detailed cholestane skeleton and manufacturing method thereof. By showing the organic acid, especially, the oxalic acid and high binding affinity the receptor has the effect that it selectively senses and the receptor can use in the sensing of the oxalic acid whether it is the imidazole -based cholestane …
Benchmark Structures And Binding Energies Of Small Water Clusters With Anharmonicity Corrections, 2014 Furman University
Benchmark Structures And Binding Energies Of Small Water Clusters With Anharmonicity Corrections, Berhane Temelso, Kaye A. Archer, George C. Shields
Berhane Temelso
For (H2O)n where n = 1–10, we used a scheme combining molecular dynamics sampling with high level ab initio calculations to locate the global and many low lying local minima for each cluster. For each isomer, we extrapolated the RI-MP2 energies to their complete basis set limit, included a CCSD(T) correction using a smaller basis set and added finite temperature corrections within the rigid-rotor-harmonic-oscillator (RRHO) model using scaled and unscaled harmonic vibrational frequencies. The vibrational scaling factors were determined specifically for water clusters by comparing harmonic frequencies with VPT2 fundamental frequencies. We find the CCSD(T) correction to the RI-MP2 binding …
The Role Of Anharmonicity In Hydrogen-Bonded Systems: The Case Of Water Clusters, 2014 Selected Works
The Role Of Anharmonicity In Hydrogen-Bonded Systems: The Case Of Water Clusters, Berhane Temelso, George Shields
Berhane Temelso
The nature of vibrational anharmonicity has been examined for the case of small water clusters using second-order vibrational perturbation theory (VPT2) applied on second-order Møller–Plesset perturbation theory (MP2) potential energy surfaces. Using a training set of 16 water clusters (H2O)n=2–6,8,9 with a total of 723 vibrational modes, we determined scaling factors that map the harmonic frequencies onto anharmonic ones. The intermolecular modes were found to be substantially more anharmonic than intramolecular bending and stretching modes. Due to the varying levels of anharmonicity of the intermolecular and intramolecular modes, different frequency scaling factors for each region were necessary to achieve the …
Broadband Fourier Transform Rotational Spectroscopy For Structure Determination: The Water Heptamer, 2014 University of Virginia
Broadband Fourier Transform Rotational Spectroscopy For Structure Determination: The Water Heptamer, Cristóbal Pérez, Simon Lobsiger, Nathan A. Seifert, Daniel P. Zaleski, Berhane Temelso, George C. Shields, Zbigniew Kisiel, Brooks H. Pate
Berhane Temelso
Over the recent years chirped-pulse, Fourier-transform microwave (CP-FTMW) spectrometers have chan- ged the scope of rotational spectroscopy. The broad frequency and large dynamic range make possible structural determinations in molecular systems of increasingly larger size from measurements of heavy atom (13C, 15N, 18O) isotopes recorded in natural abundance in the same spectrum as that of the parent isotopic species. The design of a broadband spectrometer operating in the 2–8 GHz frequency range with further improvements in sensitivity is presented. The current CP-FTMW spectrometer performance is benchmarked in the analyses of the rotational spectrum of the water …
Developing Spatial Reasoning Skills In General Chemistry Students, 2014 University of Massachusetts Amherst
Developing Spatial Reasoning Skills In General Chemistry Students, Deborah L. Carlisle
Doctoral Dissertations
The study of organic chemistry requires the understanding and use of spatial relationships, which can be challenging for many students. Prior research has shown that there is a need to develop students’ spatial reasoning skills. To that end, this study implemented guided activities designed to strengthen students’ spatial skills, with the aim of preparing students for organic chemistry and other future STEM courses. Students, taking the second semester of a two-semester general chemistry course, engaged in these activities. This study followed a quasi experimental design, in which the experimental (n = 209) and the control group (n = 212) were …
Polyol Induced Extraction (Pie) Of Water From Organic Solvents, 2014 Seton Hall University
Polyol Induced Extraction (Pie) Of Water From Organic Solvents, Mithilesh Deshpande
Seton Hall University Dissertations and Theses (ETDs)
Acetonitrile (ACN) is used in huge quantities for Reversed Phase High Performance Liquid Chromatography (RP-HPLC) experiments. For most of the part, these results in waste that is only contaminated with large amounts of water, buffer and trace organic impurities. It would seem worthwhile to purify the ACN from water using a mass separating agent (MSA). In a quest for an MSA, our investigation reveals polyols as a new class of MSAs. It is observed that when a polyol such as glycerol, sorbitol, erythritol, xylitol, Isomalt® or maltitol is added to a mixture of ACN-water, the ACN separates out of the …
Water In The Computer Lab! (A Computational Project For Undergraduate Inorganic Chemistry), 2014 Ohio Northern University
Water In The Computer Lab! (A Computational Project For Undergraduate Inorganic Chemistry), Bradley M. Wile, Trilisa M. Perrine
Chemistry and Biochemistry Faculty Scholarship
No abstract provided.