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Physical Chemistry

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2015

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Articles 61 - 90 of 229

Full-Text Articles in Physical Sciences and Mathematics

With Vibrationally Excited Thiophosgene Molecule And Double-Well Ion Traps, Dmytro Shyshlov Oct 2015

With Vibrationally Excited Thiophosgene Molecule And Double-Well Ion Traps, Dmytro Shyshlov

Dissertations (1934 -)

For practical realization of quantum information processing we need a quantum system that provides reliable preparation of the initial state, high-fidelity quantum gate operations, error tolerance, readout of the result of quantum computation and scalability of the system to increase the number of qubits. In this dissertation we show how these requirements can be addressed for molecular quantum computer. For computational study of quantum information processing with molecules we employ thiophosgene (SCCl2) molecule that has been used as a test system for quantum control experiments [Mol. Phys. 105, 1999 (2007)]. We investigate the gateway scheme of control in which transitions …

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Density Functional Theory For The Investigation Of Transition Metal Complexes: Structure, Binding, And Spectroscopy Of Metal-Siderophores And The Catalase-Peroxidase Enzyme, Bonnie I. Kruft Sep 2015

Density Functional Theory For The Investigation Of Transition Metal Complexes: Structure, Binding, And Spectroscopy Of Metal-Siderophores And The Catalase-Peroxidase Enzyme, Bonnie I. Kruft

Dissertations, Theses, and Capstone Projects

Since the development of quantum mechanics in the 1920's and with the introduction of the Schrödinger equation in 1926, various methods to solve the Schrödinger equation have evolved. With advances in these computational methods, we are now able to solve the Schrödinger equation for systems that did not seem possible less than a century ago. Density functional theory (DFT) is a valuable tool for the exploration of the molecular properties of biological systems, and is based upon the theory that the exact energy could be determined from the knowledge of the electron density. The purpose of this dissertation is to …

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Heterogeneous Oxidation Of Catechol, Elizabeth A. Pillar, Ruixin Zhou, Marcelo I. Guzman Sep 2015

Heterogeneous Oxidation Of Catechol, Elizabeth A. Pillar, Ruixin Zhou, Marcelo I. Guzman

Chemistry Faculty Publications

Natural and anthropogenic emissions of aromatic hydrocarbons from biomass burning, agro-industrial settings, and fossil fuel combustion contribute precursors to secondary aerosol formation (SOA). How these compounds are processed under humid tropospheric conditions is the focus of current attention to understand their environmental fate. This work shows how catechol thin films, a model for oxygenated aromatic hydrocarbons present in biomass burning and combustion aerosols, undergo heterogeneous oxidation at the air–solid interface under variable relative humidity (RH = 0–90%). The maximum reactive uptake coefficient of O3(g) by catechol γO3 = (7.49 ± 0.35) × 10–6 occurs for …

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Dynamic Studies Of Guest Molecules In Metal-Organic Frameworks Using Solid-State Nmr, Yuanjun Lu Sep 2015

Dynamic Studies Of Guest Molecules In Metal-Organic Frameworks Using Solid-State Nmr, Yuanjun Lu

Electronic Thesis and Dissertation Repository

Metal-organic frameworks (MOFs) are a new class of porous materials that possess large three-dimensional voids in their structures. In this work, Solid-state NMR (SSNMR) is used to examine the dynamics of guest molecules at various temperatures in MOFs that possess different types of channels. Chapter 2 introduces the 13CO2 adsorption behavior in α-Mg formate studied by 13C SSNMR in conjunction with molecular dynamic simulation. 1H-13C cross polarization technique has successfully determined the adsorption sites of CO2 in this type of MOF to be hydrogen atoms. The dynamic analysis detects that at low temperature, …

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Characterization Of Folic Acid And Poly(Amidoamine) Dendrimer Interactions With Folate Binding Protein: A Force-Pulling Study, Pascale R. Leroueil, Stassi Dimaggio, Abigail N. Leistra, Craig D. Blanchette Sep 2015

Characterization Of Folic Acid And Poly(Amidoamine) Dendrimer Interactions With Folate Binding Protein: A Force-Pulling Study, Pascale R. Leroueil, Stassi Dimaggio, Abigail N. Leistra, Craig D. Blanchette

University Faculty Publications and Creative Works

Atomic force microscopy force-pulling experiments have been used to measure the binding forces between folic acid (FA) conjugated poly(amidoamine) (PAMAM) dendrimers and folate binding protein (FBP). The generation 5 (G5) PAMAM conjugates contained an average of 2.7, 4.7, and 7.2 FA per dendrimer. The most probable rupture force was measured to be 83, 201, and 189 pN for G5-FA2.7, G5-FA4.7, and G5-FA7.2, respectively. Folic acid blocking experiments for G5-FA7.2reduced the frequency of successful binding events and increased the magnitude of the average rupture force to 274 pN. The force data are interpreted as arising from a network of van der …

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Case Studies Of The Hot Dog-Fold And Acyl-Adenylate-Forming Superfamilies: Characterizing The Importance Of Functional Divergence In Cellular Metabolism, Lucas Zimney Sep 2015

Case Studies Of The Hot Dog-Fold And Acyl-Adenylate-Forming Superfamilies: Characterizing The Importance Of Functional Divergence In Cellular Metabolism, Lucas Zimney

Chemistry and Chemical Biology ETDs

Some of the biggest contributors to cellular respiration (and cellular metabolism in general) are acyl-CoA derivatives, a subclass of biological thioesters. Known to function in a variety of pathways, the regulation of their formation and breakdown are critical, carried about by acyl-CoA synthetases and thioesterases, respectively. The work reported within this dissertation will focus on functional divergence within two enzyme superfamilies -- the hot dog-fold and acyl-adenylate-forming superfamilies — and can be broken down into two main parts. Part one will look at tracking the functional divergence within the hot dog-fold superfamily thioesterases. A highly evolved thioesterase, flK, has been …

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Mining Public Databases For Discovery Of Structure And Function Within The Hotdog-Fold Thioesterase And Had Phosphatase Enzyme Families, Sarah Toews Keating Sep 2015

Mining Public Databases For Discovery Of Structure And Function Within The Hotdog-Fold Thioesterase And Had Phosphatase Enzyme Families, Sarah Toews Keating

Chemistry and Chemical Biology ETDs

For my doctoral work, I have developed strategies to mine public databases for data that can be used to infer structural and functional information for the hotdog-fold and HADSF superfamilies. For the hotdog-fold superfamily, I used curated and automatically applied annotations of structure, taxonomic lineage, function, and subfamily membership from the UniProtKB, gene context and taxonomic information from the NCBI, and the results of several in-depth explorations of subfamily/function and structural class membership. Based on the distribution of the aforementioned annotations mapped onto a sequence similarity network (SSN), I applied structural assignments to sequences and/or specific function/subfamily assignments to ~143,000 …

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Design, Synthesis And Evaluation Of Bivalent Inhibitors Of Trehalose-6-Phosphate Phosphatase, Chunliang Liu Sep 2015

Design, Synthesis And Evaluation Of Bivalent Inhibitors Of Trehalose-6-Phosphate Phosphatase, Chunliang Liu

Chemistry and Chemical Biology ETDs

The D-glucose disaccharide α, α-D-trehalose is synthesized by a variety of bacteria, fungi, plants and invertebrates to support cell survival by functioning as a fuel, a metabolic regulator or a protectant against environmental stress. Five different trehalose biosynthetic pathways are known to exist, one of which, the OtsA/OtsB pathway is common among pathogenic bacteria and fungi and is also found in parasitic nematodes. Previously reported otsA and otsB gene knockout (or knockdown) experiments have shown that both pathway enzymes are essential for M. tuberculosis cell growth and host colonization. RNAi gene silencing carried out in the nematode model system Caenohabditis …

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Effect Of Carbon Nanotubes On Anodic Properties Of Ti/Ru-Ir-Sn Oxides, Feng Lian, Yong-Lei Xin, Bo-Jiang Ma, Li-Kun Xu Aug 2015

Effect Of Carbon Nanotubes On Anodic Properties Of Ti/Ru-Ir-Sn Oxides, Feng Lian, Yong-Lei Xin, Bo-Jiang Ma, Li-Kun Xu

Journal of Electrochemistry

The Ru-Ir-Sn metal oxide anodes coated on titanium (Ti/Ru-Ir-Sn) were prepared by thermal decomposition. The effects of amounts of carbon naotubes (CNTs) on anodic properties were studied by TGA, SEM, EDS, cyclic voltammetry, EIS, polarization measurements and accelerated life test. The thermogravimetric analysis and EDS spectrum data showed that the high temperature oxidation decomposition of CNTs did not take place under the condition of the sintering temperature of 470 ℃, and the CNTS still existed in the anode coating in an element form. Compared with the contrast samples, the surface crack of the coating increased, but remained typical morphology. Adding …

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An Investigation On Electrochemical Performance Of Supercapacitor Electrode Materials Prepared By Mno2 With Four Different Crystal Forms, Zhen-Kun Wei, Xiao-Zhen Hua, Ke Xiao, Xian-Liang Zhou, Zhi-Guo Ye Aug 2015

An Investigation On Electrochemical Performance Of Supercapacitor Electrode Materials Prepared By Mno2 With Four Different Crystal Forms, Zhen-Kun Wei, Xiao-Zhen Hua, Ke Xiao, Xian-Liang Zhou, Zhi-Guo Ye

Journal of Electrochemistry

Four types of α-MnO2, β-MnO2, γ-MnO2 and δ-MnO2 powders were synthesized by relatively simple methods. The differences in crystal structures and surface morphologies for these forms of MnO2 were investigated by using X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), thermogravimetric analysis (TGA) and specific surface area analysis (BET). The electrochemical performances were characterized by cyclic voltammetry (CV) and stability analysis. Based on the experimental results, four kinds of MnO2 electrodes showed good capacity properties, and the α-MnO2 electrode had the largest specific capacity due to the highest specific surface …

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Synthesis And Electrochemical Performance Of Mn3O4/Graphene Composites, Shan-Shan Yang, Qian Zhang, Xiong-Gui Lin, Ming-Sen Zheng, Quan-Feng Dong Aug 2015

Synthesis And Electrochemical Performance Of Mn3O4/Graphene Composites, Shan-Shan Yang, Qian Zhang, Xiong-Gui Lin, Ming-Sen Zheng, Quan-Feng Dong

Journal of Electrochemistry

The Mn3O4/Graphene composites were synthesized by hydrothermal method with the in-situ redox reaction of graphene oxide (GO) and manganese acetate (Mn(Ac)2). The phase structures and morphologies of the materials were characterized by XRD, SEM and TEM. The XPS and IR techniques were used for studying the residual function groups of reduced graphene oxide (RGO). The electrochemical performances of the hybrids were tested in a coin cell. Results showed that the composites prepared with the addition of ammonia water (RM-A) have better performance. The graphenes in RM-A were better-reduced and the Mn3O4 particles were much …

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Electrochemical Removal Of Low Concentration Pb(Ii) From Aqueous Solution Based On Ppy/Α-Zrp/Ptcf Electrode, Ru-Yi Chen, Peng-Le Zhang, Sen-Liang Liao, Zhong-De Wang, Xiao-Gang Hao Aug 2015

Electrochemical Removal Of Low Concentration Pb(Ii) From Aqueous Solution Based On Ppy/Α-Zrp/Ptcf Electrode, Ru-Yi Chen, Peng-Le Zhang, Sen-Liang Liao, Zhong-De Wang, Xiao-Gang Hao

Journal of Electrochemistry

A novel organic-inorganic hybrid film consisting of polypyrrole/α-zirconium phosphate (PPy/α-ZrP) was prepared in an aqueous phase by cyclic voltammetry method. It was proved by FT-IR, XRD and XPS characterizations that the electroactive PPy/α-ZrP hybrid film was synthesized successfully. The PPy/α-ZrP film electrode prepared on a porous three-dimensional carbon felt (PTCF) was used for removal of a low concentration of Pb(II) ions from an aqueous solution by electrochemically switched ion exchange (ESIX). A quick uptake and release rate of Pb(II) onto the film electrode was obtained by adjusting redox state of the hybrid film. The removal efficiency and adsorption capacity of …

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Mechanism Study On The Electrocatalytic Oxidation Of Acetylene To Oxalic Acid, Xiu-Li Song, Rui-Long Jia, Wen-Yan Dong, Zhen-Hai Liang Aug 2015

Mechanism Study On The Electrocatalytic Oxidation Of Acetylene To Oxalic Acid, Xiu-Li Song, Rui-Long Jia, Wen-Yan Dong, Zhen-Hai Liang

Journal of Electrochemistry

A new method of electrocatalytic synthesis oxalic acid from acetylene was explored and the synthesized oxalic acid was characterized by Ultraviolet-visible spectrophotometry (Uv-vis) and Infrared spectroscopy (IR). First-principles calculations were carried out to examine the adsorption of acetylene over the Pt(111) surface. The electrocatalytic oxidation behavior of acetylene has been investigated on a Pt electrode by cyclic voltammetry (CV) and steady-state polarization in Na2SO4 solution. The formation mechanism of oxalic acid in the Na2SO4 solution was proposed and the transfer coefficients of the reaction were calculated. The results show that acetylene molecule tends to …

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Reaction Mechanisms Study Of Pb Electrodes In Sulfuric Acid And Sodium Sulfate Solutions By Eqcm, Xian-Ping Zou, Zong-Xuan Kang, Yu-Lan Huang, Dong Shu, Ya-Yun Zhong, Jun-Nan Hao, Yu-Qing Liao Aug 2015

Reaction Mechanisms Study Of Pb Electrodes In Sulfuric Acid And Sodium Sulfate Solutions By Eqcm, Xian-Ping Zou, Zong-Xuan Kang, Yu-Lan Huang, Dong Shu, Ya-Yun Zhong, Jun-Nan Hao, Yu-Qing Liao

Journal of Electrochemistry

Surface reaction processes of Pb electrodes were investigated in H2SO4 and Na2SO4 solutions by LSV, CV and EQCM. The results in the voltammogram and the mass change curve of the Pb electrode indicated that the oxide products of lead included PbSO4 and PbO·PbSO4 in sulfuric acid solution with a positive-going potential scan from -1.0 V to -0.4 V and then PbO·PbSO4 transformed into PbSO4. However, the oxide product of lead was only PbSO4 in sodium sulfate solution. The experimental results revealed that the acid solution is necessary for the …

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Effect Of Adsorption Potential On Co Oxidation At Au@Pt Nanoparticles Electrodes, A Surface Enhanced Raman Spectroscopic Study, Pu Zhang, Yi Wei, Yong-Li Zheng, Yan-Xia Chen, Zhong-Qun Tian Aug 2015

Effect Of Adsorption Potential On Co Oxidation At Au@Pt Nanoparticles Electrodes, A Surface Enhanced Raman Spectroscopic Study, Pu Zhang, Yi Wei, Yong-Li Zheng, Yan-Xia Chen, Zhong-Qun Tian

Journal of Electrochemistry

The adsorption/oxidation of CO on the 55 nm Au@0.7 nm Pt nanoparticles electrode in both potentiodynamic and potentiostatic modes were investigated by surface enhanced Raman spectroscopy in a thin layer electrochemical flow cell under controlled mass transport, with the aim of clarifying the origin CO oxidation at lower electrode potentials (in current pre-wave region of corresponding cyclic voltammograms). Our results demonstrated that the CO oxidation kinetics differed significantly from the three kinds of different CO adsorption history, with almost no CO oxidation current in the pre-peak potential region after 0.35 VRHE CO adsorption with or without subsequent holding the …

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Broadband Sum-Frequency Generation Spectroscopic Invstigations Of Thiocyanate On Polycrystalline Au Electrode In Alkaline Solutions, Mei Xu, Jing-Jing Wang, Zhi-Chao Huangfu, Ng Ying Wa, Yu-Han He, Zhao-Hui Wang Aug 2015

Broadband Sum-Frequency Generation Spectroscopic Invstigations Of Thiocyanate On Polycrystalline Au Electrode In Alkaline Solutions, Mei Xu, Jing-Jing Wang, Zhi-Chao Huangfu, Ng Ying Wa, Yu-Han He, Zhao-Hui Wang

Journal of Electrochemistry

Broadband sum frequency generation (BB-SFG) spectroscopy has been used to investigating the potential-dependent adsorption behaviors of thiocyanate ions on polycrystalline Au electrode in alkaline solutions. During the positive scan, a change in the Stark slope (dωC-N/dE) for C—N stretching mode can be observed in the range of -1.1 V ~ 0.2 V (vs. SCE), which implies that the orientation of adsorbed thiocyanate ions at Au electrode surface changes from N-bound (dωC-N/dE=45 cm-1·V-1) form to S-bound (dωC-N/dE = 16.2 cm-1·V-1 …

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Tungsten Carbide/Carbon Electrode Material Synthesized By Block Copolymer Template Method, Xiao-Ling Lang, Ye-Kun Jiang, Mei-Qin Shi, Ling-Zhi Kang, Chun-An Ma Aug 2015

Tungsten Carbide/Carbon Electrode Material Synthesized By Block Copolymer Template Method, Xiao-Ling Lang, Ye-Kun Jiang, Mei-Qin Shi, Ling-Zhi Kang, Chun-An Ma

Journal of Electrochemistry

At present, one of the major hurdles for commercialization of system with direct methanol fuel cell (DMFC) is still the requirement of a significant amount of platinum (Pt) catalyst to achieve an acceptable power density. Pt and Pt-based metals are expensive due to limited supplies. In order to find the catalyst alternative to the Pt metal, we selected tungsten carbide (WC) and its composites as the study object. We synthesized WC with carbon materials as the suitable support to modify the electronic structure and to increase the specific surface area of WC. In this study, tungsten carbide/carbon (WC/C) was prepared …

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Preparation And Enhanced Rate Capability Of Spinel Limn1.9Al0.1O3.95F0.05, Jun-Yan Hu, Meng-Meng Wang, Hong-Tao Liu Aug 2015

Preparation And Enhanced Rate Capability Of Spinel Limn1.9Al0.1O3.95F0.05, Jun-Yan Hu, Meng-Meng Wang, Hong-Tao Liu

Journal of Electrochemistry

Spinel LiMn1.9Al0.1O3.95F0.05 cathode materials with good crystallinity were synthesized by a sol-gel process followed with a high-temperature solid reaction. The effects of partial substitution of Al for Mn, and F for O on the structure and the electrochemical performance were investigated. The results showed that LiMn1.9Al0.1O3.95F0.05 exhibited the same crystalline state as LiMn2O4, but much better electrochemical stability at higher rate cycling. As a result, LiMn1.9Al0.1O3.95F0.05 could maintain stable electrochemical lithium storage even suffering from …

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Sodium Difluoro(Oxalato)Borate As An Electrolyte Additive To Improve The Electrochemical Performance Of Graphite Anode, Yang-Yang Yao, Dong-Dong Liu, Li Wang, Xiang-Ming He, Jian-Jun Li, Ding Zhang Aug 2015

Sodium Difluoro(Oxalato)Borate As An Electrolyte Additive To Improve The Electrochemical Performance Of Graphite Anode, Yang-Yang Yao, Dong-Dong Liu, Li Wang, Xiang-Ming He, Jian-Jun Li, Ding Zhang

Journal of Electrochemistry

The fast development in applications of Li-ion batteries (LiBs) in daily life urges for better electrochemical performance of LiBs, which can be promoted by adding appropriate electrolyte additives. This work studied the effect of NaDFOB as the additive on a common electrolyte formula (1 mol·L-1 LiPF6 in EC+DMC+EMC, 1:1:1 by volume). Analysis methods such as CV, EIS and SEM were adopted to study electrochemical performance of experimental battery and interface profiles. It was revealed that the reversible charge-discharge capacity and cycling performance of graphite anode had been dramatically improved. In addition, the cycling performance of graphite anode at …

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The Journal Of Electrochemistry Award 2015 Aug 2015

The Journal Of Electrochemistry Award 2015

Journal of Electrochemistry

No abstract provided.

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Structural And Dynamic Studies Of Spinel Lini0.5Mn1.5O4Cathode Material During Initial Charge/Discharge Processes, Qin Wang, Li-Li Zhou, Chong-Heng Shen, Qi Wang, Ling Huang, Jun-Tao Li, Shi-Gang Sun Aug 2015

Structural And Dynamic Studies Of Spinel Lini0.5Mn1.5O4Cathode Material During Initial Charge/Discharge Processes, Qin Wang, Li-Li Zhou, Chong-Heng Shen, Qi Wang, Ling Huang, Jun-Tao Li, Shi-Gang Sun

Journal of Electrochemistry

The spinel LiNi0.5Mn1.5O4 material was synthesized by co-precipitation method with NaOH as a precipitant. The structure and morphology of the as-prepared LiNi0.5Mn1.5O4 materials were characterized by means of XRD、FTIR and SEM. The results indicated that the material belonged to space group and consisted of octahedral particles with the sizes of 3 ~ 6 μm. Electrochemical tests showed the first discharge specific capacity of 121.5 mAh·g-1 at 0.1C. After 150 cycles, about 99% of reversible capacity was retained for the LiNi0.5Mn1.5O4 material. A combining potentiostatic …

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Synthesis, Structure And Electrochemical Performance Of Na2Mnsio4/C Cathode Material For Na-Ion Batteries, Shou-Ding Li, Jiang-Huai Guo, Yong Xie, Jin-Xiao Mi, Yong Yang Aug 2015

Synthesis, Structure And Electrochemical Performance Of Na2Mnsio4/C Cathode Material For Na-Ion Batteries, Shou-Ding Li, Jiang-Huai Guo, Yong Xie, Jin-Xiao Mi, Yong Yang

Journal of Electrochemistry

As a promising cathode material for sodium ion batteries, pure phase Na2MnSiO4/C nanocomposite was successfully synthesized by a sol-gel method with a citric acid as a complex agent. The as prepared material was characterized by XRD, FTIR, SEM and TEM techniques. XRD and Rietveld refinement results indicated that the sample was indexed as monoclinic structure with space group of Pn. It was observed by SEM and TEM that the obtained product consisted of micro-scaled secondary particles, which were composed of NaMnSiO4 nanocrystallites and amorphous carbon network. More importantly, the uniform carbon network in the nanocomposite …

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Preparation And Characterization Of Carbon Supported Pd-Sb Composite Nanocatalysts For Formic Acid Electrooxidation, Long-Long Wang, Xiao-Lu Cao, Ya-Jun Wang, Jin-Hao Ping, Qiao-Xia Li Aug 2015

Preparation And Characterization Of Carbon Supported Pd-Sb Composite Nanocatalysts For Formic Acid Electrooxidation, Long-Long Wang, Xiao-Lu Cao, Ya-Jun Wang, Jin-Hao Ping, Qiao-Xia Li

Journal of Electrochemistry

Palladium is considered as an efficient anode catalyst with high catalytic activity for electrooxidation of formic acid. To further improve the catalytic activity and stability, alloying or surface modification with Sb is an effective way. In this work, the well dispersed carbon supported Pd-Sb composite nanocatalysts (Pd-Sb/C) were synthesized by traditional impregnation reduction method with trisodium citrate as the complexing agent, sodium borohydride as the reducing agent. The morphologies of Pd-Sb/C and the effects of molar ratio of Pd to Sb on the electrocatalytic properties of Pd-Sb/C for HCOOH electrooxidation were studied. The XRD and XPS analyses on the as-prepared …

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Design And Fabrication Of Integrated Plasmonic Platforms For Ultra-Sensitive Molecular And Biomolecular Detections, Mohammadali Tabatabaei Aug 2015

Design And Fabrication Of Integrated Plasmonic Platforms For Ultra-Sensitive Molecular And Biomolecular Detections, Mohammadali Tabatabaei

Electronic Thesis and Dissertation Repository

One of the major challenges in analytical and biological sciences is to develop a device to obtain unambiguous chemical and structural properties of a material or a probe biomolecule with high reproducibility and ultra-high sensitivity. Moreover, in addition to such a high sensitivity, other cases such as minimum intrusiveness, small amounts of analyte, and short acquisition time and high reproducibility are key parameters that can be valued in any analytical measurements. Among the promising methods to achieve such endeavor, plasmon-mediated surface-enhanced spectroscopic techniques, such as surface-enhanced Raman spectroscopy (SERS), are considered as suitable options. Such techniques take advantage of the …

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X-Ray Absorption Fine Structure Studies Of Calcium Silicate Hydrate Biomaterials In Drug Delivery, Xiaoxuan Guo Aug 2015

X-Ray Absorption Fine Structure Studies Of Calcium Silicate Hydrate Biomaterials In Drug Delivery, Xiaoxuan Guo

Electronic Thesis and Dissertation Repository

Calcium silicate hydrate (CSH), a new type of bioceramics, has gained significant attention in hard tissue restoration because of their impressive role in the stimulation of osteoblast proliferation and differentiation in vitro. The further development of mesoporous bioceramics opens up new opportunities for drug delivery in hard tissue therapies. In this thesis, interaction mechanisms of drug molecules with CSH of different morphologies and CSH/polymer composites, imaging of drug distributions in CSH carriers in nanoscale, and the biomineralization mechanisms of CSH in vitro during drug release are extensively investigated using X-ray absorption near edge structure (XANES) and scanning transmission X-ray …

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Design And Application Of Organic Electronic Materials: Pendant Tuning In Polymeric And Molecular Systems, Jonathan S. Tinkham Aug 2015

Design And Application Of Organic Electronic Materials: Pendant Tuning In Polymeric And Molecular Systems, Jonathan S. Tinkham

Doctoral Dissertations

Designing and synthesizing materials for use in organic electronic materials requires fine control over their optical and electronic properties. Variations through substitution can be used to tune solubility and electronic properties, but this can result in degradation of other properties. Substitution with orthogonal pendant groups in both molecular and polymeric systems has the potential for allowing tunability while decreasing the perturbation of other desirable properties of the parent system. This idea was explored through experimental and computational work. Computational modelling was used to understand and predict the properties of molecular and polymeric systems to narrow the wide number of choices …

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Time-And Polarization-Resolved Photoluminescence Studies Of Directional Coupling In Isolated Semiconductor Nanostructures, Joelle A. Labastide Aug 2015

Time-And Polarization-Resolved Photoluminescence Studies Of Directional Coupling In Isolated Semiconductor Nanostructures, Joelle A. Labastide

Doctoral Dissertations

TIME-AND POLARIZATION-RESOLVED STUDIES OF DIRECTIONAL COUPLING IN ISOLATED SEMICONDUTOR NANOSTRUCTURES MAY 2015 JOELLE A. LABASTIDE, B.S. UNIVERSITY OF MASSACHUSESSTS AMHERST Ph.D., UNIVERSITY OF MASSACHUSETTS AMERST Directed by Professor Michael D. Barnes Development of new materials and assembly strategies for organic semiconductor-based optoelectronic materials is a problem of great interest worldwide, as researchers seek to resolve the questions pertinent to the creation of inexpensive, reliable, efficient, and stable active layer components. Organic semiconductors as the basis for photovoltaic active layers show significant promise for these applications. However, there is still much that needs to be understood about the molecular scale structural …

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In Situ High-Pressure Study Of Metal-Organic Frameworks And Their Performance For Co2 Storage Probed By Vibrational Spectroscopy, Yue Hu Aug 2015

In Situ High-Pressure Study Of Metal-Organic Frameworks And Their Performance For Co2 Storage Probed By Vibrational Spectroscopy, Yue Hu

Electronic Thesis and Dissertation Repository

Metal-organic frameworks (MOFs) are an important class of porous materials, owing to their potential applications in a variety of areas, including gas storage, molecular separations, catalysis, sensors and so on. Most importantly, their extraordinary surface areas, tunable pore properties and potential for industrial scale production have made MOFs a promising material for clean energy applications, such as CO2 storage. The chemical and mechanical stabilities of MOFs play a crucial role in their CO2 storage performance, which require extreme loading pressures that are far beyond ambient pressure at times. Application of high external pressure (e.g., in gigapascal range) on …

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Fugacity Examples 2: The Fugacity Of A “Hard-Sphere” Semi-Ideal Gas And The Van Der Waals Gas, Carl W. David Aug 2015

Fugacity Examples 2: The Fugacity Of A “Hard-Sphere” Semi-Ideal Gas And The Van Der Waals Gas, Carl W. David

Chemistry Education Materials

The fugacity of the van der Waals gas is obtained after a review of the concept itself.

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Errata For Tensor Of Moment Of Inertia (52) Manuscript, Carl W. David Aug 2015

Errata For Tensor Of Moment Of Inertia (52) Manuscript, Carl W. David

Chemistry Education Materials

An error in the manuscript (52) of this series is noted

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