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Alamethicin In Lipid Bilayers: Combined Use Of X-Ray Scattering And Md Simulations, Jianjun Pan, D. Peter Tieleman, John F. Nagle, Norbert Kučerka, Prof. Stephanie Tristram-Nagle Ph.D. 2016 Carnegie Mellon University

Alamethicin In Lipid Bilayers: Combined Use Of X-Ray Scattering And Md Simulations, Jianjun Pan, D. Peter Tieleman, John F. Nagle, Norbert Kučerka, Prof. Stephanie Tristram-Nagle Ph.D.

John Copeland Nagle

We study fully hydrated bilayers of two di-monounsaturated phospholipids diC18:1PC (DOPC) and diC22:1PC with varying amounts of alamethicin (Alm). We combine the use of X-ray diffuse scattering and molecular dynamics simulations to determine the orientation of alamethicin in model lipids. Comparison of the experimental and simulated form factors shows that Alm helices are inserted transmembrane at high humidity and high concentrations, in agreement with earlier results. The X-ray scattering data and the MD simulations agree that membrane thickness changes very little up to 1/10 Alm/ DOPC. In contrast, the X-ray data indicate that the thicker diC22:1PC ...


Verwiebe's "3-D" Ice Phase Diagram Reworked, Carl W. David 2016 University of Connecticut

Verwiebe's "3-D" Ice Phase Diagram Reworked, Carl W. David

Chemistry Education Materials

The two dimensional phase diagrams of the various forms of ice are difficult to read and understand. A ``3D'' versions appearing ~80 years ago helps understanding of the phases and their inter-conversion into other phases.


Characterization Of Etbe + Cl And Isooctane + Cl Combustion Products Using Synchrotron Photoionization, rong yao 2016 university of San Francisco

Characterization Of Etbe + Cl And Isooctane + Cl Combustion Products Using Synchrotron Photoionization, Rong Yao

Master's Theses

The low temperature (298 – 700 K) oxidation characterizations of a series of fuel additives (ETBE and isooctane) were studied at advanced light source in Lawrence Berkley National lab, using a multiplexed chemical kinetics photoionization mass spectrometer with tunable synchrotron radiation. Using Cl atoms as initiators in presence of oxygen, photoionization data were collected. Data analysis was performed via characterization of the reaction species photoionization spectra and kinetic traces, from which the products and also the intermediates were identified. Relevant reaction dynamics on potential energy surfaces were calculated, reaction enthalpies of each individual step were presented using the CBS-QB3 composite model ...


Directed Self-Assembly Of Block Copolymer, No1, Hiromichi Yamamoto 2016 Singh Center

Directed Self-Assembly Of Block Copolymer, No1, Hiromichi Yamamoto

Protocols and Reports

The PS-rich and neutral PS-b-PMMA block copolymer (BCP) films were spin coated on the neutral random copolymer hydroxyl-terminated PS-r-PMMA layers grafted on the native oxide and 50 nm thick PECVD amorphous silicon oxide layers. Relationship between the grafting density of BCP and surface density of hydroxyl moiety on silicon oxide is discussed. Furthermore, optimization of annealing BCP films is reported, and wetted and de-wetted BCP films are shown in optical microscope images. In addition, finger print and nanopore structures of BCP films are also indicated in SEM images.


Correlation Of Polymer Performance And Hansen Solubility Parameters, Daniel Jobse Mania 2016 University of Southern Mississippi

Correlation Of Polymer Performance And Hansen Solubility Parameters, Daniel Jobse Mania

Master's Theses

Ready-to-use (RTU) grout is becoming more important to the finish and remodeling construction industry. Market research shows it is a fast-growing product that not only is creating its own space, but is beginning to supplant existing technology.

The original intent of this research was to investigate formulation parameters and how they affect grout performance. It was learned that particle size and oil absorption (OA) value are important filler properties that affect performance as much as adequate packing density and optimal pigment volume concentration (PVC) without going beyond critical PVC (CPVC).

Polymer architecture was also determined to be extremely important, but ...


Determination Of Kinetic Parameters Of Equilibrium Peracetic Acid And Hydrogen Peroxide To Calculate Self-Accelerating Decomposition, Ricky Mittiga 2016 Buffalo State College

Determination Of Kinetic Parameters Of Equilibrium Peracetic Acid And Hydrogen Peroxide To Calculate Self-Accelerating Decomposition, Ricky Mittiga

Multidisciplinary Studies Theses

Determination of Kinetic Parameters of Equilibrium Peracetic Acid and Hydrogen Peroxide to Calculate Self-Accelerating Decomposition Temperature

Peracetic acid is a simple molecule that works as a powerful oxidant in many applications including food safety and water disinfection. The synthesis of the compound is fairly well understood due to its straightforward synthesis by mixing acetic acid and hydrogen peroxide. However, the decomposition of the compound has not been well studied. Few sources are available to provide kinetic data for the decomposition along with data that shows when the compound will undergo a self-accelerated decomposition that could lead to disastrous effects.

This ...


Development Of Instrumentation For The Analysis Of Photoconductivity In Functional Materials, Brandon L. Chapman 9741174 2016 University of Tennessee, Knoxville

Development Of Instrumentation For The Analysis Of Photoconductivity In Functional Materials, Brandon L. Chapman 9741174

University of Tennessee Honors Thesis Projects

No abstract provided.


Dnp-Enhanced Ultrawideline Solid-State Nmr Spectroscopy: Studies Of Platinum In Metal–Organic Frameworks, Takeshi Kobayashi, Frédéric A. Perras, Tian Wei Goh, Tanner L. Metz, Wenyu Huang, Marek Pruski 2016 Iowa State University

Dnp-Enhanced Ultrawideline Solid-State Nmr Spectroscopy: Studies Of Platinum In Metal–Organic Frameworks, Takeshi Kobayashi, Frédéric A. Perras, Tian Wei Goh, Tanner L. Metz, Wenyu Huang, Marek Pruski

Wenyu Huang

Ultrawideline dynamic nuclear polarization (DNP)-enhanced 195Pt solid-state NMR (SSNMR) spectroscopy and theoretical calculations are used to determine the coordination of atomic Pt species supported within the pores of metal–organic frameworks (MOFs). The 195Pt SSNMR spectra, with breadths reaching 10 000 ppm, were obtained by combining DNP with broadbanded cross-polarization and CPMG acquisition. Although the DNP enhancements in static samples are lower than those typically observed under magic-angle spinning conditions, the presented measurements would be very challenging using the conventional SSNMR methods. The DNP-enhanced ultrawideline NMR spectra served to separate signals from cis- and trans-coordinated atomic Pt ...


A Ship-In-A-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified For Furfural Hydrogenation, Raghu V. Maligal-Ganesh, Chaoxian Xiao, Tian Wei Goh, Lin-Lin Wang, Jeffrey Gustafson, Yuchen Pei, Zhiyuan Qi, Duane D. Johnson, Shiran Zhang, Franklin Feng Tao, Wenyu Huang 2016 Iowa State University

A Ship-In-A-Bottle Strategy To Synthesize Encapsulated Intermetallic Nanoparticle Catalysts: Exemplified For Furfural Hydrogenation, Raghu V. Maligal-Ganesh, Chaoxian Xiao, Tian Wei Goh, Lin-Lin Wang, Jeffrey Gustafson, Yuchen Pei, Zhiyuan Qi, Duane D. Johnson, Shiran Zhang, Franklin Feng Tao, Wenyu Huang

Wenyu Huang

Intermetallic compounds are garnering increasing attention as efficient catalysts for improved selectivity in chemical processes. Here, using a ship-in-a-bottle strategy, we synthesize single-phase platinum-based intermetallic nanoparticles (NPs) protected by a mesoporous silica (mSiO2) shell by heterogeneous reduction and nucleation of Sn, Pb, or Zn in mSiO2-encapsulated Pt NPs. For selective hydrogenation of furfural to furfuryl alcohol, a dramatic increase in activity and selectivity is observed when intermetallic NPs catalysts are used in comparison to Pt@mSiO2. Among the intermetallic NPs, PtSn@mSiO2 exhibits the best performance, requiring only one-tenth of the quantity of Pt used ...


Controlling Catalytic Properties Of Pd Nanoclusters Through Their Chemical Environment At The Atomic Level Using Isoreticular Metal–Organic Frameworks, Xinle Li, Tian Wei Goh, Lei Li, Zhiyong Guo, Xiao Cheng Zeng, Wenyu Huang 2016 Iowa State University

Controlling Catalytic Properties Of Pd Nanoclusters Through Their Chemical Environment At The Atomic Level Using Isoreticular Metal–Organic Frameworks, Xinle Li, Tian Wei Goh, Lei Li, Zhiyong Guo, Xiao Cheng Zeng, Wenyu Huang

Wenyu Huang

Control of heterogeneous catalytic sites through their surrounding chemical environment at an atomic level is crucial to catalyst design. We synthesize Pd nanoclusters (NCs) in an atomically tunable chemical environment using isoreticular metal–organic framework (MOF) supports (Pd@UiO-66-X, X = H, NH2, OMe). In an aerobic reaction between benzaldehyde and ethylene glycol, these catalysts show product distributions that are completely altered from the acetal to the ester when we change the functional groups on the MOF linkers from −NH2 to −H/–OMe. Diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) studies, along with density functional theory (DFT) calculations, show ...


Conversion Of Levulinic Acid To Γ-Valerolactone Over Few-Layer Graphene-Supported Ruthenium Catalysts, Chaoxian Xiao, Tian Wei Goh, Zhiyuan Qi, Shannon Goes, Kyle Brashler, Christopher Perez, Wenyu Huang 2016 Iowa State University

Conversion Of Levulinic Acid To Γ-Valerolactone Over Few-Layer Graphene-Supported Ruthenium Catalysts, Chaoxian Xiao, Tian Wei Goh, Zhiyuan Qi, Shannon Goes, Kyle Brashler, Christopher Perez, Wenyu Huang

Wenyu Huang

Few-layer graphene (FLG) supported ruthenium nanoparticle catalysts were synthesized and used for the hydrogenation of levulinic acid (LA), one of the “top 10” biomass platform molecules derived from carbohydrates. FLG-supported ruthenium catalyst showed 99.7% conversion and 100% selectivity toward γ-valerolactone (GVL) at room temperature in a batch reactor under high-pressure hydrogen. This catalyst showed 4 times higher activity and exceptional stability in comparison with traditional activated carbon supported ruthenium catalysts (Ru/C). X-ray photoelectron spectroscopy (XPS) and Fourier transform infrared spectroscopy (FTIR) studies suggest that the superior catalytic properties of Ru nanoparticles supported on FLG in LA hydrogenation could ...


Synthesis And Applications Of Lanthanide Sulfides And Oxides, Christopher Marin 2016 University of Nebraska-Lincoln

Synthesis And Applications Of Lanthanide Sulfides And Oxides, Christopher Marin

Student Research Projects, Dissertations, and Theses - Chemistry Department

This dissertation focuses on two of the key fields where lanthanides find ready application: as optically active materials with a focus on the lanthanide sulfides, and as catalytic materials with a focus on cerium oxide.

The lanthanide sulfides have attracted considerable interest for their potential as solar energy conversion materials, pigments, infrared window materials, and phosphor host media. However, applications of these materials remain limited due to their synthetic difficulty along with their not well understood properties compounded by both their difficulty in manufacturing as well as in simulating largely due to the need to take into account f-shell electrons ...


The Corrosion Of Carbon Steel Under Deep Geologic Nuclear Waste Disposal Conditions, Shannon L.W. Hill 2016 The University of Western Ontario

The Corrosion Of Carbon Steel Under Deep Geologic Nuclear Waste Disposal Conditions, Shannon L.W. Hill

Electronic Thesis and Dissertation Repository

The proposed disposal scenario for high-level nuclear waste (spent fuel) in Canada is emplacement within a sealed, deep geological repository (DGR) located in either granitic rock or sedimentary clay. Disposal is based on a multi-barrier approach, with the primary barrier being a sealed container which could be either dual-walled with a copper shell over an inner carbon steel vessel for granitic rock or a single thick-walled steel container for sedimentary clay. This study focuses on the corrosion behaviour of A516 Gr70 carbon steel as well as the corrosion products formed in a variety of groundwater compositions and concentrations expected within ...


Friedrich Wöhler, John Alfred Heitmann 2016 University of Dayton

Friedrich Wöhler, John Alfred Heitmann

John A. Heitmann

Friedrich Wöhler synthesized urea in 1828 and thus first demonstrated that organic materials, heretofore believed to possess a vital force, need not be made exclusively within living organisms. He also isolated aluminum metal in 1827 and discovered the elements beryllium and yttrium.


The Treatment Of Exchange In Path Integral Simulations Via An Approximate Pseudopotential, Randall W. Hall 2016 Department of Chemistry, Louisiana State University, Baton Rouge

The Treatment Of Exchange In Path Integral Simulations Via An Approximate Pseudopotential, Randall W. Hall

Randall W. Hall

An approximate form that includes the effects of exchange is suggested for the short time propagator used in path integral simulations. The form is inspired physically by the approximation made in Hartree–Fock treatments of atoms and molecules. The approximate propagator is used with q u a n t i t a t i v e accuracy in two systems: an ideal gas of fermions localized in a three‐dimensional harmonic well and the triplet state of the sodium dimer.


Aqueous Photochemistry Of Glyoxylic Acid, Alexis J. Eugene, Sha-Sha Xia, Marcelo I. Guzman 2016 University of Kentucky

Aqueous Photochemistry Of Glyoxylic Acid, Alexis J. Eugene, Sha-Sha Xia, Marcelo I. Guzman

Chemistry Faculty Publications

Aerosols affect climate change, the energy balance of the atmosphere, and public health due to their variable chemical composition, size, and shape. While the formation of secondary organic aerosols (SOA) from gas phase precursors is relatively well understood, studying aqueous chemical reactions contributing to the total SOA budget is the current focus of major attention. Field measurements have revealed that mono-, di-, and oxo-carboxylic acids are abundant species present in SOA and atmospheric waters. This work explores the fate of one of these 2-oxocarboxylic acids, glyoxylic acid, which can photogenerate reactive species under solar irradiation. Additionally, the dark thermal aging ...


Rotational And Hyperfine Analysis Of Aus, Ian A. Wyse 2016 Macalester College

Rotational And Hyperfine Analysis Of Aus, Ian A. Wyse

Macalester Journal of Physics and Astronomy

Gas phase diatomic gold sulfide, AuS, was analyzed using optical spectroscopy. High-resolution spectra were collected and characterized and a global fit of the A2+-X23/2 (0,0), B2-X23/2 (0,0), and C2Δ3/2-X21/2 (0,0) transitions at 15570 cm-1, 16290 cm-1, and 17670 cm-1 was compiled and resulted in rotational constant determinations for the A2+((2σ)1(4π)4), B2((2σ)2(4π)2(2σ*)1), and C2Δ3/2((2σ)2(4π)2(2σ*)1) upper ...


Metal Assisted Chemical Etching, Inayat Bajwa 2016 Quattrone Nanofabrication Facility

Metal Assisted Chemical Etching, Inayat Bajwa

Protocols and Reports

No abstract provided.


Structural Analysis Of Transient Receptor Potential Vanilloid Type 1 (Trpv1) Channel Protein And Proline Mimics Using Computational Techniques, Kelly A. Raymond 2016 Seton Hall University

Structural Analysis Of Transient Receptor Potential Vanilloid Type 1 (Trpv1) Channel Protein And Proline Mimics Using Computational Techniques, Kelly A. Raymond

Seton Hall University Dissertations and Theses (ETDs)

Chapter I

The Transient Receptor Potential (TRP) family of ion channels encompasses more than 30 members, which are expressed in many different tissues and cell types.1 Transient Receptor Potential Vanilloid Type 1 (TRPV1) is part of the TRP family gated by vanilloids, heat and protons.2 Molecular modeling will be used in order obtain structural and functional data on TRPV1 in its membrane bound environment. In particular, the transmembrane and C-terminal domain regions of TRPV1 are of particular interest. The S1-S4 region of the channel is the putative ligand-binding segment, while the C-terminal domain is suggested to respond to ...


Functionalization Of Metal Oxide Surfaces Through Chemical Reactions And Physical Adsorption, Gabriel C. Graffius 2016 Seton Hall University

Functionalization Of Metal Oxide Surfaces Through Chemical Reactions And Physical Adsorption, Gabriel C. Graffius

Seton Hall University Dissertations and Theses (ETDs)

The synthesis of high surface area metal oxides is an area of extensive research with potential applications in catalysis, adsorption, and materials chemistry. The functionalization of a material’s surface can dramatically change its physical and chemical properties. The research described herein is built on the foundation of traditional techniques used for synthesis, characterization, and functionalization of metal oxides and develops new mechanisms and materials for the functionalization of surfaces.

We began with Methyl-terminated poly(dimethylsiloxanes) (PDMSs), which are typically considered to be inert and not suitable for surface functionalization reactions because of the absence of readily hydrolysable groups. Nevertheless ...


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