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Reaction Mechanism Between Small-Sized Ce Clusters And Water Molecules: An Ab Initio Investigation On CeN+H2O, Rulong Zhou, Yang Yang, Seema Pande, Bingyan Qu, Dongdong Li, Xiao Cheng Zeng 2019 Hefei University of Technology

Reaction Mechanism Between Small-Sized Ce Clusters And Water Molecules: An Ab Initio Investigation On CeN+H2O, Rulong Zhou, Yang Yang, Seema Pande, Bingyan Qu, Dongdong Li, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Reactions of small-sized cerium clusters Cen (n = 1–3) with a single water molecule are systematically investigated theoretically. The ground state structures of the Cen/H2O complex and the reaction pathways between Cen + H2O are predicted. Our results show the size-dependent reactivity of small-sized Ce clusters. The calculated reaction energies and reaction barriers indicate that the reactivity between Cen and water becomes higher with increasing cluster size. The predicted reaction pathways show that the single Ce atom and the Ce2 and Ce3 clusters can all easily react with H2 ...


Photo-Isomerizable Complementary Hydrogen Bond Arrays, Jeffrey S. Pleizier 2018 The University of Western Ontario

Photo-Isomerizable Complementary Hydrogen Bond Arrays, Jeffrey S. Pleizier

Electronic Thesis and Dissertation Repository

The use of light as an external stimulus provides a non-invasive technique to induce large changes in physical and chemical properties of a substrate. The incorporation of a photochromic subunit into supramolecular polymeric systems therefore adds a potential "smart" quality for polymer manipulation. The azo moiety (-N=N-) is one of the most popular photochromic units as the trans to cis isomerization results in a large degree of spatial rearrangement. This present thesis exploits the azo group by its incorporation into complementary hydrogen bonded complexes. Hydrogen bonding acceptor groups attached to the periphery of the central azo photoswitch provided strong ...


Copper Grafted Titanium Dioxide In Hydrogels For Photocatalysts, Salem Amsaaed 2018 Atlanta University Center

Copper Grafted Titanium Dioxide In Hydrogels For Photocatalysts, Salem Amsaaed

Electronic Theses & Dissertations Collection for Atlanta University & Clark Atlanta University

This study are based on the premise that the incorporation of metal ions into nano titania-PHEMA [poly (2-hydroxyethyl methacrylate)] hydrogels would enhance the desirable properties in the photodecomposition of pollutants. The investigation are centered in the use of Cu(II) as metal ion of interest. The development of TiO2-PHEMA-Cu hydrogels was conducted, and the characterization of the materials by FT-IR, XRD and fluorescence was performed. The absorption of copper(II) from the solution was monitored by UV-Vis. The FT-IR are found too, be the most effective tool too, analyze the interaction of Cu(II) with PHEMA in the ...


Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo 2018 The University of Western Ontario

Corrosion Dynamics Of Carbon Steel In Used Fuel Container Environments, Dan Guo

Electronic Thesis and Dissertation Repository

The current Canadian used nuclear fuel container (UFC) design uses a pressure‑grade carbon steel (CS) vessel with its outer surface coated with a thin layer of copper. One concern regarding the structural integrity of the UFC design is the potential internal corrosion of the CS vessel. Moisture trapped inside a UFC could condense within the gap between the hemispherical head and the cylindrical body of the vessel. The internal UFC environment will be exposed to a continuous flux of ionizing radiation arising from the decay of radionuclides trapped in the used UO2 fuel matrix.

This thesis research project ...


Diamond Intracrystalline Stable Isotope Chemical Image Analysis By Time-Of-Flight Secondary Ionization Mass Spectrometery, Tyler J. Sundell 2018 Missouri State University

Diamond Intracrystalline Stable Isotope Chemical Image Analysis By Time-Of-Flight Secondary Ionization Mass Spectrometery, Tyler J. Sundell

MSU Graduate Theses

The chemical resistance of diamond allows in-situ study of the diamond source regions. For a majority of gem quality diamonds, this source region is the sublithospheric mantle keel of a cratonic nuclei. Through analysis of stable isotopes, radiogenic isotopes and trace elements, diamond geochemical analyses can define chemical fluxes in the mantle keel. However, such studies require multiple methodologies for each chemical suite, high spatial resolution and analytical precision. Here, I evaluate Time-of-Flight Secondary Ionization Mass Spectrometer (ToF-SIMS) as an alternative method for diamond geochemical analyses. ToF-SIMS analysis can perform in cation and anion mode to measure the entire periodic ...


Synthesis, Characterization, And Catalytic Activity Of Copper Palladium Oxide Solid Solutions., Gregory L. Christensen 2018 University of Nebraska-Lincoln

Synthesis, Characterization, And Catalytic Activity Of Copper Palladium Oxide Solid Solutions., Gregory L. Christensen

Student Research Projects, Dissertations, and Theses - Chemistry Department

CuxPd1-xO forms a homogeneous solid solution over the wide range of 0 ≤ x ≤ 0.725 in which compositional variation can be correlated with structural and chemical environmental changes. After a small lag at low Cu2+ concentrations, where the lattice cell parameters are pinned to that of the pure PdO structure, CuxPd1-xO lattice parameters follow Vegard’s law in which the cell volume decreases linearly with x, indicating a homogenous solution in which Cu2+ randomly replaces the larger Pd2+ cation. The crystal structure also undergoes an increase in the c ...


Nano To Global: Small Structures And Their Impact On Energy Markets, Kurt W. Kolasinski 2018 West Chester University of Pennsylvania

Nano To Global: Small Structures And Their Impact On Energy Markets, Kurt W. Kolasinski

Sustainability Research & Creative Activities Seminar Presentations

No abstract provided.


Photocatalytic Activity: Experimental Features To Report In Heterogeneous Photocatalysis, Md. Ariful Hoque, Marcelo I. Guzman 2018 University of Kentucky

Photocatalytic Activity: Experimental Features To Report In Heterogeneous Photocatalysis, Md. Ariful Hoque, Marcelo I. Guzman

Chemistry Faculty Publications

Heterogeneous photocatalysis is a prominent area of research with major applications in solar energy conversion, air pollution mitigation, and removal of contaminants from water. A large number of scientific papers related to the photocatalysis field and its environmental applications are published in different journals specializing in materials and nanomaterials. However, many problems exist in the conception of papers by authors unfamiliar with standard characterization methods of photocatalysts as well as with the procedures needed to determine photocatalytic activities based on the determination of “apparent quantum efficiencies” within a wavelength interval or “apparent quantum yields” in the case of using monochromatic ...


Bdpa-Nitroxide Biradicals Tailored For Efficient Dynamic Nuclear Polarization Enhanced Solid-State Nmr At Magnetic Fields Up To 21.1 T, Dorothea Wisser, Ganesan Karthikeyan, Alicia Lund, Gilles Casano, Hakim Karoui, Maxim Yulikov, Georges Menzildjian, Arthur C. Pinon, Armin Purea, Frank Engelke, Sachin R. Chaudhari, Dominik Kubicki, Aaron Rossini, Ilia B. Moroz, David Gajan, Christophe Copéret, Gunnar Jeschke, Moreno Lelli, Lyndon Emsley, Anne Lesage, Olivier Ouari 2018 Université de Lyon

Bdpa-Nitroxide Biradicals Tailored For Efficient Dynamic Nuclear Polarization Enhanced Solid-State Nmr At Magnetic Fields Up To 21.1 T, Dorothea Wisser, Ganesan Karthikeyan, Alicia Lund, Gilles Casano, Hakim Karoui, Maxim Yulikov, Georges Menzildjian, Arthur C. Pinon, Armin Purea, Frank Engelke, Sachin R. Chaudhari, Dominik Kubicki, Aaron Rossini, Ilia B. Moroz, David Gajan, Christophe Copéret, Gunnar Jeschke, Moreno Lelli, Lyndon Emsley, Anne Lesage, Olivier Ouari

Chemistry Publications

Dynamic Nuclear Polarization (DNP) solid-state NMR has developed into an invaluable tool for the investigation of a wide range of materials. However, the sensitivity gain achieved with many polarizing agents suffers from an unfavorable field and Magic Angle Spinning (MAS) frequency dependence. We present a series of new hybrid biradicals, soluble in organic solvents, that consist of an isotropic narrow EPR line radical, BDPA, tethered to a broad line nitroxide. By tuning the distance between the two electrons and the substituents at the nitroxide moiety, correlations between the electron-electron interactions and the electronic spin relaxation times on one hand, and ...


Sensitivity-Enhanced 207pb Solid-State Nmr Spectroscopy For The Rapid, Non-Destructive Characterization Of Organolead Halide Perovskites, Michael P. Hanrahan, Long Men, Bryan A. Rosales, Javier Vela, Aaron J. Rossini 2018 Iowa State University and Ames Laboratory

Sensitivity-Enhanced 207pb Solid-State Nmr Spectroscopy For The Rapid, Non-Destructive Characterization Of Organolead Halide Perovskites, Michael P. Hanrahan, Long Men, Bryan A. Rosales, Javier Vela, Aaron J. Rossini

Chemistry Publications

Organolead halide and mixed halide perovskites (CH3NH3PbX3, CH3NH3PbX3–nYn, X and Y = Cl–, Br– or I–), are promising materials for photovoltaics and optoelectronic devices. 207Pb solid-state NMR spectroscopy has previously been applied to characterize phase segregation and halide ion speciation in mixed halide perovskites. However, NMR spectroscopy is an insensitive technique that often requires large sample volumes and long signal averaging periods. This is especially true for mixed halide perovskites, which give rise to extremely broad 207Pb solid-state NMR spectra. Here, we quantitatively compare the sensitivity of the various solid-state NMR techniques on pure and mixed halide organolead perovskites and ...


Nmr Characterizations Of Candidate Battery Electrolytes, Stephen A. Munoz 2018 The Graduate Center, City University of New York

Nmr Characterizations Of Candidate Battery Electrolytes, Stephen A. Munoz

All Dissertations, Theses, and Capstone Projects

Enormous strides have been made in next-generation power sources to build a more sustainable society. Energy storage has become a limiting factor in our progress, and there are huge environmental and financial incentives to find the next step forward in battery technology. This work discusses NMR methods for characterizing materials for use in battery application, with a special focus on relaxometry and diffusometry. Examples are provided of various recent investigations involving novel candidate electrolyte materials with different collaborators. Works discussed in this thesis include: the characterization of a new disruptive solid polymer electrolyte technology, investigations of the dynamics of super ...


Materials Characterization By Dynamic Nuclear Polarization Enhanced Solid-State Nmr Spectroscopy, Aaron Rossini 2018 Iowa State University and Ames Laboratory

Materials Characterization By Dynamic Nuclear Polarization Enhanced Solid-State Nmr Spectroscopy, Aaron Rossini

Chemistry Publications

High-resolution solid-state NMR spectroscopy is a powerful tool for the study of organic and inorganic materials because it can directly probe the symmetry and structure at nuclear sites, the connectivity/bonding of atoms and precisely measure inter-atomic distances. However, NMR spectroscopy is hampered by intrinsically poor sensitivity, consequently, the application of NMR spectroscopy to many solid materials is often infeasible. High-field dynamic nuclear polarization (DNP) has emerged as a technique to routinely enhance the sensitivity of solid-state NMR experiments by one to three orders of magnitude. This perspective gives a general overview of how DNP enables advanced solid-state NMR experiments ...


Expanding The I-Ii-V Phase Space: Soft Synthesis Of Polytypic Ternary And Binary Zinc Antimonides, Miles A. White, Katelyn J. Baumler, Yunhua Chen, Amrit Venkatesh, Alan M. Medina-Gonzalez, Aaron Rossini, Julia Zaikina, Emory Chan, Javier Vela 2018 Iowa State University

Expanding The I-Ii-V Phase Space: Soft Synthesis Of Polytypic Ternary And Binary Zinc Antimonides, Miles A. White, Katelyn J. Baumler, Yunhua Chen, Amrit Venkatesh, Alan M. Medina-Gonzalez, Aaron Rossini, Julia Zaikina, Emory Chan, Javier Vela

Chemistry Publications

Soft chemistry methods offer the possibility of synthesizing metastable and kinetic products that are unobtainable through thermodynamically-controlled, high-temperature reactions. A recent solution-phase exploration of Li-Zn-Sb phase space revealed a previously unknown cubic half-Heusler MgAgAs-type LiZnSb polytype. Interestingly, this new cubic phase was calculated to be the most thermodynamically stable, despite prior literature reporting only two other ternary phases (the hexagonal half-Heusler LiGaGe-type LiZnSb, and the full-Heusler Li2ZnSb). This surprising discovery, coupled with the intriguing optoelectronic and transport properties of many antimony containing Zintl phases, required a thorough exploration of syn-thetic parameters. Here, we systematically study the effects that different precursor ...


Mechanistic Studies Of Reducible Metal Oxides As Hydrodeoxygenation Catalysts, Akbar Mahdavi Shakib 2018 University of Maine

Mechanistic Studies Of Reducible Metal Oxides As Hydrodeoxygenation Catalysts, Akbar Mahdavi Shakib

Electronic Theses and Dissertations

Hydrodeoxygenation of phenol to benzene using ruthenium supported titania catalysts strongly varies depending on the support crystal structure and preparation conditions. Here, we performed spectroscopic characterization of titania supports to identify the surface impurities common to commercial and synthesized titania samples using a variety of spectroscopic methods. Sulfate impurities were detected for the commercial anatase samples and a procedure for their elimination was proposed so that inactive catalysts gained reactivity. Surface hydroxyls of different TiO2 samples (anatase, rutile, and pyrogenic) were identified using diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS) experiments performed on vigorously cleaned surfaces and a facet-specific assignment ...


Chemically Cross-Linked Polysaccharide-Based Hydrogels Via Thiol-Norbornene Reaction As Sustainable Biomaterials, Nayereh Dadoo 2018 University of Maine

Chemically Cross-Linked Polysaccharide-Based Hydrogels Via Thiol-Norbornene Reaction As Sustainable Biomaterials, Nayereh Dadoo

Electronic Theses and Dissertations

Hydrogels are 3D polymeric networks with high water content and are widely being investigated for biomedical applications such as tissue engineering. Polysaccharides have been used to fabricate hydrogels due to their natural abundance, biocompatibility, and immunogeniety. Additionally, polysaccharide-based hydrogels can provide mechanical and biological cues similar to those of the natural environments. In this work, thiol-norbornene chemistry was used to fabricate polysaccharide-based hydrogels including hyaluronic acid (HA), carboxymethyl cellulose (CMC), and cellulose nanofibrils (CNFs). Hydrogels with tunable physical and mechanical properties were achieved. The properties of these hydrogels were spatiotemporally modified by photopatterning. Also, high stem cell viability was achieved ...


Examining The Effects Of Amino And Thiolate Ligands On The Reactivity And Selectivity Of Palladium On Carbon In Hydrogenation Reactions, Eric Liu, Christina Li 2018 Purdue University

Examining The Effects Of Amino And Thiolate Ligands On The Reactivity And Selectivity Of Palladium On Carbon In Hydrogenation Reactions, Eric Liu, Christina Li

The Summer Undergraduate Research Fellowship (SURF) Symposium

Heterogeneous catalysts are used widely by chemical and energy industries because they show high reactivity but often suffer from lack of selectivity. On the other hand, ligands are commonly used in homogeneous catalysts to control the reactivity and selectivity; however, the effects of the ligands on the steric and electronic properties of heterogeneous catalysts are less understood. We examine the effects of four different ligands: 1-adamantanethiol, 1-adamantylamine, 1-dodecanethiol, and 1-dodecylamine, for the commercial hydrogenation catalyst palladium on carbon. Hydrogenation reactions are used as a screening tool to see the behavior that the different catalysts exhibit in the presence of unsaturated ...


Piezoresponse, Mechanical, And Electrical Characteristics Of Synthetic Spider Silk Nanofibers, Nader Shehata, Ishac Kandas, Ibrahim Hassounah, Patrik Sobolčiak, Igor Krupa, Miroslav Mrlik, Anton Popelka, Jesse Steadman, Randolph Lewis 2018 Utah State University

Piezoresponse, Mechanical, And Electrical Characteristics Of Synthetic Spider Silk Nanofibers, Nader Shehata, Ishac Kandas, Ibrahim Hassounah, Patrik Sobolčiak, Igor Krupa, Miroslav Mrlik, Anton Popelka, Jesse Steadman, Randolph Lewis

Biology Faculty Publications

This work presents electrospun nanofibers from synthetic spider silk protein, and their application as both a mechanical vibration and humidity sensor. Spider silk solution was synthesized from minor ampullate silk protein (MaSp) and then electrospun into nanofibers with a mean diameter of less than 100 nm. Then, mechanical vibrations were detected through piezoelectric characteristics analysis using a piezo force microscope and a dynamic mechanical analyzer with a voltage probe. The piezoelectric coefficient (d33) was determined to be 3.62 pC/N. During humidity sensing, both mechanical and electric resistance properties of spider silk nanofibers were evaluated at varying high-level ...


Removal Of Acid Yellow 25 From Aqueous Solution By Chitin Prepared From Waste Snow Crab Legs, Chin-Chuan Wei, Inoka K. Pathiraja, Emily Fabry, Kyle Schafer, Nick Schimp, Tuo-Ping Hu, Lawrence P. Norcio 2018 Southern Illinois University Edwardsville

Removal Of Acid Yellow 25 From Aqueous Solution By Chitin Prepared From Waste Snow Crab Legs, Chin-Chuan Wei, Inoka K. Pathiraja, Emily Fabry, Kyle Schafer, Nick Schimp, Tuo-Ping Hu, Lawrence P. Norcio

SIUE Faculty Research, Scholarship, and Creative Activity

Acid Yellow 25 (AY25) is used in the textile industry for dyeing of natural and synthetic fibers, and is also used as a coloring agent in paints, inks, plastics, and leathers. Effluents from such industries are major sources of water pollution. Hence, it is important to find simple, efficient, and inexpensive ways to remove these dyes from wastewater. Here, we determined the suitability of chitin extracted from waste crab legs as an adsorbent for removing AY25 dye. The adsorption kinetics was modeled using pseudo-first order, pseudo-second order, and intraparticle diffusion equations to determine the rate controlling step. Results showed that ...


Spatial–Temporal Spectroscopy Characterizations And Electronic Structure Of Methylammonium Perovskites, Zhaoyu Liu, K. C. Bhamu, Liang Luo, Satvik Shah, Joong-Mok Park, Di Cheng, Men Long, Rana Biswas, F. Fungara, Ruth Shinar, Joseph Shinar, Javier Vela, Jigang Wang 2018 Iowa State University and Ames Laboratory

Spatial–Temporal Spectroscopy Characterizations And Electronic Structure Of Methylammonium Perovskites, Zhaoyu Liu, K. C. Bhamu, Liang Luo, Satvik Shah, Joong-Mok Park, Di Cheng, Men Long, Rana Biswas, F. Fungara, Ruth Shinar, Joseph Shinar, Javier Vela, Jigang Wang

Chemistry Publications

Using time-resolved laser-scanning confocal microscopy and ultrafast optical pump/THz probe spectroscopy, we measure photoluminescence and THz-conductivity in perovskite micro-crystals and films. Photoluminescence quenching and lifetime variations occur from local heterogeneity. Ultrafast THz-spectra measure sharp quantum transitions from excitonic Rydberg states, providing weakly bound excitons with a binding energy of ~13.5 meV at low temperatures. Ab-initio electronic structure calculations give a direct band gap of 1.64 eV, a dielectric constant ~18, heavy electrons, and light holes, resulting in weakly bound excitons, consistent with the binding energies from experiment. The complementary spectroscopy and simulations reveal fundamental insights into perovskite ...


Development Of Mof@Polymer Composite Materials Through Bottom-Up Self-Assembly Techniques, Roberto C. Arbulu 2018 University of New Mexico

Development Of Mof@Polymer Composite Materials Through Bottom-Up Self-Assembly Techniques, Roberto C. Arbulu

Chemistry ETDs

MOF-based mixed matrix membranes (MMMs) are a promising new class of MOF/polymer composite materials. Currently, fabrication of MMMs is based on top-down methods with limited control over MOF positioning, integration, or morphology. This work focuses on the growth of well-defined one-dimensional (1-D) MOF nanostructures within the pores of a nanoporous polymer template, either commercially available or through the self-assembly of block co-polymers having tailor-designed surface functionalities. Studies were conducted using zeolitic imidazole framework-8 (ZIF-8) and polycarbonate track etched (PCTE) membranes, which demonstrated the feasibility of the outlined approach, and revealed the formation of distinct super- and nanostructures with controlled ...


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