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Articles 2371 - 2400 of 4488

Full-Text Articles in Physical Chemistry

The Electrochemical Properties Of 1-Pyrenebutyric Acid/Graphene Composites And Their Application In Glucose Biosensors, Min Wang, Jiong Wang, Fengbin Wang, Xinghua Xia Oct 2012

The Electrochemical Properties Of 1-Pyrenebutyric Acid/Graphene Composites And Their Application In Glucose Biosensors, Min Wang, Jiong Wang, Fengbin Wang, Xinghua Xia

Journal of Electrochemistry

The electrochemical properties of 1-pyrenebutyric acid/graphene composites (PBA/G) obtained by one-step synthesis via π-π stacking was investigated. The electrochemical impedance titration curve shows the surface charge changes as function of solution pH by using ferricyanide/ferrocyanide redox couple as the probe. An apparent pKa value is estimated as 6.2 according to the impedance titration curve. In addition, a glucose biosensor was constructed by immobilizing glucose oxidase (GOD) on the surface of PBA/G via covalent interaction. This biosensor shows a linear response to glucose within the concentration up to 5 mmol L-1 with a detection limit of 0.085 mmol L …

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The Oxidation Of Hydrogen Peroxide On Nanostructured Rhodium Microelectrodes, N. Bartlett Philip, F. Esterle Thomas Oct 2012

The Oxidation Of Hydrogen Peroxide On Nanostructured Rhodium Microelectrodes, N. Bartlett Philip, F. Esterle Thomas

Journal of Electrochemistry

Mesoporous Rh films were deposited onto platinum microelectrodes from the H1 lyotropic liquid crystalline phase of C12EO8 (octaethyleneglycol monododecyl ether). The electrodes show well defined voltammetry for the oxidation and the reduction of hydrogen peroxide at low concentrations (<10 mmol•L-1) with excellent stability for operation at neutral pH. Based on the hysteresis in the current and the potential dependence the oxidation of hydrogen peroxide occurs through a CEE mechanism involving Rh(OH)3 on the mesoporous Rh electrode surface. At higher hydrogen peroxide concentrations the current reaches a plateau that is due to either saturation of the binding sites for hydrogen peroxide or limitation of the reaction due to acidification of the solution within the pores. For the thin films (below 200 nm) the hydrogen peroxide calibration curves we …

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Organics In Environmental Ices: Sources, Chemistry, And Impacts, V. F. Mcneill, A. M. Grannas, J. P. D. Abbatt, M. Ammann, P. Ariya, T. Bartels-Rausch, F. Domine, D. J. Donaldson, Marcelo I. Guzman, D. Heger, T. F. Kahan, P. Klán, S. Masclin, C. Toubin, D. Voisin Oct 2012

Organics In Environmental Ices: Sources, Chemistry, And Impacts, V. F. Mcneill, A. M. Grannas, J. P. D. Abbatt, M. Ammann, P. Ariya, T. Bartels-Rausch, F. Domine, D. J. Donaldson, Marcelo I. Guzman, D. Heger, T. F. Kahan, P. Klán, S. Masclin, C. Toubin, D. Voisin

Chemistry Faculty Publications

The physical, chemical, and biological processes involving organics in ice in the environment impact a number of atmospheric and biogeochemical cycles. Organic material in snow or ice may be biological in origin, deposited from aerosols or atmospheric gases, or formed chemically in situ. In this manuscript, we review the current state of knowledge regarding the sources, properties, and chemistry of organic materials in environmental ices. Several outstanding questions remain to be resolved and fundamental data gathered before an accurate model of transformations and transport of organic species in the cryosphere will be possible. For example, more information is needed regarding …

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The Influence Of Auxiliary Ligands On The Photophysical Characteristics Of A Series Of Ruthenium (Ii) Polypyridyl Complexes, Luke O'Neill, Laura Perdisatt, Christine O'Connor Oct 2012

The Influence Of Auxiliary Ligands On The Photophysical Characteristics Of A Series Of Ruthenium (Ii) Polypyridyl Complexes, Luke O'Neill, Laura Perdisatt, Christine O'Connor

Articles

A series of ruthenium polypyridyl complexes were studied using UV/Vis absorption and luminescence spectroscopy as well as luminescence lifetime determination by time correlated single photon counting (TCSPC). The complexes were characterised with regard to the variation in the electronic band-gap as a result of the sequential variation of the auxiliary ligand 2,2’-bipyridine (bpy), 1,10-phenanthroline (phen) and 2,2’-biquinoline (biq) ligands while the main ligand remained constant for three different main ligand types. Luminescence yields were calculated and correlated with structural and electronic variation. It was found that both the absorption and emission characteristics could be tailored through the systematic variation of …

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Structure To Function: Case Studies Of Hotdog-Fold Superfamily Thioesterases From Escherichia Coli, John A. Latham Aug 2012

Structure To Function: Case Studies Of Hotdog-Fold Superfamily Thioesterases From Escherichia Coli, John A. Latham

Chemistry and Chemical Biology ETDs

My doctoral research primarily focuses on the Escherichia coli hotdog-fold thioesterases ydiI and ybgC. The ydiI gene is colocalized in the operon ydiHIJ. A substrate screen provided evidence that YdiI prefers aryl-CoA substrates and discriminated against the analogous aryl-ACP, unlike the paralog YbdB which works on 2,4-DHB-EntB in the enterobactin synthesis pathway. A bioinformatic approach showed that in some bacteria, ydiI is colocalized with genes from the menaquinone pathway. YdiI was shown to catalyze the hydrolysis of DHNA-CoA with physiological relevance (kcat/KM ~ 105). Furthermore, the E. coli YdiI- strain was shown to …

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Discharge Curve Fitting Of Lifepo4 Based On Impedance Model, Ming Wang, Jian-Jun Li, Xiang-Ming He, Peng Bai, Gan Wu, Chun-Rong Wan, Guang-Yu Tian Aug 2012

Discharge Curve Fitting Of Lifepo4 Based On Impedance Model, Ming Wang, Jian-Jun Li, Xiang-Ming He, Peng Bai, Gan Wu, Chun-Rong Wan, Guang-Yu Tian

Journal of Electrochemistry

In this paper, an impedance model is developed for simulating the discharge curve of LiFePO4 cathode material. The voltage drop is divided into three parts: the Ohm voltage drop, the charge transfer voltage drop and the diffusion voltage drop. A theoretical expression has been derived to predict the discharge curves at various discharge rates. The parameters of the equation have been obtained by fitting the results of EIS measurement, and a good agreement between the fitting and the experimental data has been found at all discharge rates.

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Poly(Aniline/O-Nitroaniline): A High Capacity Cathode Material For Lithium Ion Batteries, Rui-Rui Zhao, Li-Min Zhu, Jiang-Feng Qian, Han-Xi Yang Aug 2012

Poly(Aniline/O-Nitroaniline): A High Capacity Cathode Material For Lithium Ion Batteries, Rui-Rui Zhao, Li-Min Zhu, Jiang-Feng Qian, Han-Xi Yang

Journal of Electrochemistry

Polyaniline can be used as a high capacity cathode material due to the advantages of material abundance and synthetic simplicity. However, its practical application in battery has been hindered by poor electrochemical utilization and cycling instability. To solve these problems, we synthesized the poly(aniline/o-Nitroaniline) (P(AN-oNA)) by introducing the electron-drawing group-nitroaniline onto the polyaniline chains, so as to enhance electrochemical utilization and stability of the polyaniline derivative. The as-prepared Li/P(AN-oNA) copolymer shows a greatly enhanced discharge capacities of 186 mAh·g-1 at initial cycles, about 37% higher than its parent PAN, and remains 168 mAh·g-1 after 60th cycle. Also, the …

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Influences Of Particle Size And Sulfuric Acid Treatment On The Electrochemical Performance Of Bamboo Charcoal, Yu Yao, Ai-Shui Yu Aug 2012

Influences Of Particle Size And Sulfuric Acid Treatment On The Electrochemical Performance Of Bamboo Charcoal, Yu Yao, Ai-Shui Yu

Journal of Electrochemistry

The bamboo charcoal had been milled and treated by sulfuric acid. The influences of as-prepared material particle size and sulfuric acid treatment on the electrochemical performance had been studied. The result displays that the bamboo charcoal with mean particle size about 5 μm has the best first coulombic efficiency. Sulfuric acid treatment could raise the discharge capacity of bamboo charcoal, and the first discharge capacity of 328.2 mAh·g-1 was obtained with the bamboo charcoal treated by sulfuric acid for 18 h. Furthermore, the capacity of 302.3 mAh·g-1 could be maintained for 50 cycles, showing good cycle performance.

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Preparation And Performance Of Sn-Co-M-C（M = Zn, Fe）Composites As An Anode Material, Guo-Qing Fang, Wei-Wei Liu, Shi-Ci He, Qian Zhang, Jun-Wei Zheng, De-Cheng Li Aug 2012

Preparation And Performance Of Sn-Co-M-C（M = Zn, Fe）Composites As An Anode Material, Guo-Qing Fang, Wei-Wei Liu, Shi-Ci He, Qian Zhang, Jun-Wei Zheng, De-Cheng Li

Journal of Electrochemistry

The anode materials of Sn-Co-M-C (M = Zn, Fe) composites were prepared by carbothermal reduction method from metal oxides and sucrose in N2 atmosphere. Their structural and electrochemical properties were studied by XRD, SEM and charge-discharge test. Among them, the Sn-Co-Zn-C composite showed higher specific capacity and good cycle performance. The initial specific discharge capacity of 571 mAh·g-1 could be obtained, while 369 mAh·g-1 was still kept after 45 cycles.

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Alkynal Involved Organocatalytic Reactions, Xinshuai Zhang Aug 2012

Alkynal Involved Organocatalytic Reactions, Xinshuai Zhang

Chemistry and Chemical Biology ETDs

During the past twenty years, vast progress has been achieved in the field of organocatalysis. One of the fruitful areas is iminium catalysis using α, β-unsaturated aldehydes as essential reactants. Enals involved enantioselective reactions (including single-step reactions and cascade/tandem reactions) represent an enormous and fruitful research branch. In contrast, the protocols for the corresponding alkynals, even in single-step conjugate addition reactions, are extremely rare. Toward this end, my Ph. D. research work mainly focuses on the development of alkynal involved organocatalytic reactions and expands the scope of organocatalysis by uncovering new activation modes. Unlike enals, ynals with sp hybridized C≡C …

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Electrochemical Sensing Of Guanine And Adenine Based On The Boron-Doped Carbon Nanotubes Modified Electrode, Ya-Lin Xia, Chun-Yan Deng, Juan Xiang Aug 2012

Electrochemical Sensing Of Guanine And Adenine Based On The Boron-Doped Carbon Nanotubes Modified Electrode, Ya-Lin Xia, Chun-Yan Deng, Juan Xiang

Journal of Electrochemistry

In this work, the boron-doped carbon nanotubes (BCNTs) modified glassy carbon (GC) electrode was simply fabricated, and the electrochemical oxidation behaviors of guanine and adenine at the BCNTs/GC electrode were investigated. Compared with the bare GC and CNTs/GC electrodes, the BCNTs-modified electrode exhibited extraordinary electrocatalytic activity towards the oxidations of guanine and adenine as indicated by the obvious increase in current responses. Moreover, the peak separation between guanine and adenine was large enough for their potential recognition in mixture without any separation or pretreatment. Therefore, the simultaneous determination of guanine and adenine was successfully achieved. The BCNTs/GC electrode showed high …

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Naf-M (M = Fe, Cu) Nanocomposites As Conversion Cathode Materials For Sodium Ion Batteries, Ting Li, Zhong-Xue Chen, Yu-Liang Cao, Han-Xi Yang Aug 2012

Naf-M (M = Fe, Cu) Nanocomposites As Conversion Cathode Materials For Sodium Ion Batteries, Ting Li, Zhong-Xue Chen, Yu-Liang Cao, Han-Xi Yang

Journal of Electrochemistry

The NaF-M (M = Fe, Cu) nanocomposites were prepared by high-energy ball milling using TiN grinding nanoparticles and investigated as cathode materials for sodium ion batteries. The experimental results demonstrated that NaF-Fe and NaF-Cu nanocomposites can go through electrochemical conversion reaction with Na+ uptake or removal, delivering a reversible capacity of ~ 150 mAh·g-1, even through a reversed conversion from initial discharged state to a charged state. These results reveal the possibility to realize a conversion reaction as long as NaF and elemental metal particles are intimately contacted to form active nanocomposites at nanodomain, which suggests a …

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Synthesis And Electrochemical Properties Of High-Capacity Cathode Material 0.08lico0.75Al0.25O2-0.92linio2, Ru-Ying Wang, Tian Qiu, Chong Mao, Wen-Sheng Yang Aug 2012

Synthesis And Electrochemical Properties Of High-Capacity Cathode Material 0.08lico0.75Al0.25O2-0.92linio2, Ru-Ying Wang, Tian Qiu, Chong Mao, Wen-Sheng Yang

Journal of Electrochemistry

CoAl-LDH or Co(OH)2 coated spherical Ni(OH)2 precursors were obtained via a co-precipitation method at a constant pH. The mixtures of the precursors and LiOH·H2O were annealed at high temperature in O2 atmosphere, and then the cathode materials of 0.08LiCo0.75Al0.25O2-0.92LiNiO2, 0.08LiCoO2-0.92LiNiO2 and LiNiO2 were synthesized. Effects of the coating layer were also studied. The results showed that the 0.08LiCo0.75Al0.25O2-0.92LiNiO2 material possessed the best rate and cycle life performance. The discharging capacities at 0.1C, 0.5C and 3C were …

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Preparation And Modification Of Li4Ti5O12 As Anode Materials For Lithium-Ion Batteries, Jin-Long Liu, Zhou-Guang Lu, Yang Ren, Ya-Jie Zhu, Shan-Shan Hu, Zhong Peng, Dong Qian, You-Gen Tang Aug 2012

Preparation And Modification Of Li4Ti5O12 As Anode Materials For Lithium-Ion Batteries, Jin-Long Liu, Zhou-Guang Lu, Yang Ren, Ya-Jie Zhu, Shan-Shan Hu, Zhong Peng, Dong Qian, You-Gen Tang

Journal of Electrochemistry

Anode Material Li4Ti5O12 for lithium-ion batteries was successfully prepared using half-solid-state method. Furthermore, carbon coating modification of Li4Ti5O12 was also carried out. The phase structure and morphology were analyzed by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and high resolution transmission electron microscopy (HRTEM). The electrochemical properties were investigated by constant current discharge-charge tests, cyclic voltammetry and electrochemical impedance techniques. The results indicated that the electrochemical performance of Li4Ti5O12 without modification declined seriously due to the aggregation of Li4Ti …

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Preparation And Electrochemical Performance Of Nanostructured Mno2 Materials, Wen Wu, Dan-Dan Zhou, Meng-Yan Hou, Yong-Yao Xia Aug 2012

Preparation And Electrochemical Performance Of Nanostructured Mno2 Materials, Wen Wu, Dan-Dan Zhou, Meng-Yan Hou, Yong-Yao Xia

Journal of Electrochemistry

Nanostructured MnO2 materials were prepared in a micro-emulsion medium using sodium dodecyl sulfate (SDS）as a surfactant by a redox reaction between potassium permanganate and aniline. The morphologies of the obtained MnO2 were critically dependent on the concentrations of SDS. The particle sizes varied with the change in the micro-emulsion medium. The optimized properties of MnO2 material obtained with the surfactant concentration of 0.2 mol.L-1 had a specific surface area of 228.2 m2.g-1, and delivered a specific capacitance of 237 F.g -1 in 1 mol.L-1 Li2SO4. Additionally, a …

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Carbon Nanotubes With Ni2P Nanoparticles As A Counter Electrode In Dye-Sensitized Solar Cells, Yan-Ye Dou, Nan-Fu Yan, Guo-Ran Li, Xue-Ping Gao Aug 2012

Carbon Nanotubes With Ni2P Nanoparticles As A Counter Electrode In Dye-Sensitized Solar Cells, Yan-Ye Dou, Nan-Fu Yan, Guo-Ran Li, Xue-Ping Gao

Journal of Electrochemistry

Carbon nanotubes (CNTs) supported by Ni2P nanoparticles are prepared and used as a counter electrode in dye-sensitized solar cells (DSSCs) for the first time. The CNTs-Ni2P composite was prepared by the heat treatment of a mixed precursor including nickel chloride, sodium hypophosphite and CNTs in argon atmosphere. The X-Ray diffraction (XRD) results indicate that the as-prepared sample consists of hexagonal Ni2P and carbon nanotubes. No peaks of other nickel phosphides are observed in the XRD pattern. Microstructure of the Ni2P-CNTs composite was investigated using transmission electron microscopy (TEM). It is shown that the Ni …

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Synthesis And Electrochemical Characterization Of Li3V2(Po4)3/C Cathode Material By Ball-Milling Assisted Microwave Method, Zhi-Yuan Tang, Wen-Feng Mao, Ji Yan, Wei Yuan, Xin-He Zhang Aug 2012

Synthesis And Electrochemical Characterization Of Li3V2(Po4)3/C Cathode Material By Ball-Milling Assisted Microwave Method, Zhi-Yuan Tang, Wen-Feng Mao, Ji Yan, Wei Yuan, Xin-He Zhang

Journal of Electrochemistry

The cathode materials of Li3V2(PO4)3/C were successfully synthesized by ball-milling assisted microwave method and the microwave irradiation time was also optimized. It is found that the Li3V2(PO4)3/C material obtained at a microwave power of 640 W for 18 min showed the best electrochemical performance with the initial reversible capacity of 101.3 mAh·g-1 and the remained 100.8 mAh·g-1 at 5C rate after 300 cycles. This excellent electrochemical capability may be resulted from good crystallinity, smaller and uniform particle size of the material, showing …

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Electrochemical Performance Of Yf3-Coated Li(Li0.22Ni0.17Mn0.61)O2 Cathode Material For Li-Ion Batteries, Xin Feng, Guo-Ran Li, Shi-Hai Ye, Xue-Ping Gao Aug 2012

Electrochemical Performance Of Yf3-Coated Li(Li0.22Ni0.17Mn0.61)O2 Cathode Material For Li-Ion Batteries, Xin Feng, Guo-Ran Li, Shi-Hai Ye, Xue-Ping Gao

Journal of Electrochemistry

The Li(Li0.22Ni0.17Mn0.61)O2 was prepared with oxalic co-precipitation and coated with an YF3 layer by a chemical deposition method. The as-prepared and YF3-coated Li-rich materials were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS). The results demonstrate that the as-prepared and YF3-coated Li(Li0.22Ni0.17Mn0.61)O2 materials have a typical layered structure and are composed of sphere-like particles with a diameter of 100~200 nm. Galvanostatic charge-discharge tests show that the discharge capacity of the YF3-coated Li(Li0.22 …

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A Facile Approach To Prepare Lifepo4/C Composite With High-Rate Performance, Peng Zhang, Ling-Bin Kong, Yong-Chun Luo, Long Kang Aug 2012

A Facile Approach To Prepare Lifepo4/C Composite With High-Rate Performance, Peng Zhang, Ling-Bin Kong, Yong-Chun Luo, Long Kang

Journal of Electrochemistry

The LiFePO4/C composite electrode material was synthesized by a moderate in situ carbothermal reduction method at 600 °C using FeCl3·6H2O, LiOH·H2O, and NH4H2PO4 as starting materials, soluble starch sol as a carbon source and a reducing agent. This method is readily reproducible and possibly feasible to carry out large-scale synthesis. The structure and morphology of the LiFePO4/C samples were investigated by X-ray diffraction (XRD), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The synthesized LiFePO4/C composite was in pure phase of olivine-type, …

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Electrochemical Performances Of Layered Polypyrrole/Chemically Reduced Graphene Oxide Nanocomposites As Supercapacitor Electrodes, Si-Zhe Xu, Xue-Jiao Zhou, Kun Wu, Yong-Qiang Yang, Hai-Xia Wu Aug 2012

Electrochemical Performances Of Layered Polypyrrole/Chemically Reduced Graphene Oxide Nanocomposites As Supercapacitor Electrodes, Si-Zhe Xu, Xue-Jiao Zhou, Kun Wu, Yong-Qiang Yang, Hai-Xia Wu

Journal of Electrochemistry

Nanocomposites of polypyrrole (Ppy) and chemically reduced graphene oxide (CRGO), Ppy/CRGO, have been fabricated through in-situ polymerization of pyrrole on graphene oxide (GO) sheets. The as-synthesized Ppy/CRGO composites were characterized complementarily using scanning electron microscopy (SEM), thermogravimetric analysis (TGA), and Fourier transformed infrared spectroscopy (FT-IR). By controlling the initial ratio of the GO to pyrrole, the layered composites could be obtained and their thickness could be tuned properly. The Ppy/CRGO electrodes were prepared using a mechanical compressing technique and their electrical conductivity and electrochemical properties were characterized systematically. We demonstrated that as electrodes for supercapacitor, the Ppy/CRGO composites with Ppy …

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Electrochemical Corrosion And Protection Of Copper Foil Treated By Surface Siloxane Filming, Wei-Jun Miao, Yu-Bao Zhang, Ning-Yu Gu, Feng Liu Aug 2012

Electrochemical Corrosion And Protection Of Copper Foil Treated By Surface Siloxane Filming, Wei-Jun Miao, Yu-Bao Zhang, Ning-Yu Gu, Feng Liu

Journal of Electrochemistry

Copper foil specimens were immersed in hydro-alcoholic solution of 3-amino-propyl-trimethoxy-silane (γ-APS) to prepare a protective self-assembled siloxane membrane on the surface. Potentiodynamic polarization and electrochemical impedance spectroscopic tests were performed in 0.1 mol.L-1 NaCl to evaluate the effects of the self-assembled siloxane membranes prepared at different pH of γ-APS on corrosion of copper foil. The surface morphology of siloxane membrane was studied by SEM. Experimental results revealed that the γ-APS self-assembled siloxane membranes effectively inhibited the corrosion of copper foil and the optimum anti-corrosion effect was found when the pH value of the silane solution was 7.

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Electrochemical Immunosensor Based On Polycalconcarboxylic Acid Modified Electrode For The Determination Of Alpha-Fetoprotein, Xiao Lin, Shao-Huang Weng, Jian-Zhang Zhou, Ai-Lin Liu, Xin-Hua Lin, Yong-Ji You Aug 2012

Electrochemical Immunosensor Based On Polycalconcarboxylic Acid Modified Electrode For The Determination Of Alpha-Fetoprotein, Xiao Lin, Shao-Huang Weng, Jian-Zhang Zhou, Ai-Lin Liu, Xin-Hua Lin, Yong-Ji You

Journal of Electrochemistry

A highly sensitive electrochemical immunosensor based on novel electropolymerized polycalconcarboxylic acid modified electrode (poly-CCA/GC) has been fabricated for the detection of alpha-fetoprotein (AFP). The differences of the poly-CCA/GC electrodes before and after the immobilization of AFP antibody were characterized via scanning electron microscopy (SEM) and electrochemical impedance spectroscopy (EIS). The immobilization of antibody/antigen/antibody-HRP sandwich was formed on the poly-CCA modified electrode for the determination of special AFP concentrations. The electrochemical signals generated from the HRP which catalyzed the TMB substrate were measured. Experiment results indicated that the developed immunosensor showed a good sensitivity and precision.

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Electrocatalytic Activities Of Mb/Aunps/Mwnts/Gc Electrode For Hydrogen Peroxide Reduction, Zheng-Juan Huang, Hua-Ping Peng, Dai-Jun Cha, Ai-Lin Liu, Wei Chen, Xin-Hua Lin, Yong-Ji You Aug 2012

Electrocatalytic Activities Of Mb/Aunps/Mwnts/Gc Electrode For Hydrogen Peroxide Reduction, Zheng-Juan Huang, Hua-Ping Peng, Dai-Jun Cha, Ai-Lin Liu, Wei Chen, Xin-Hua Lin, Yong-Ji You

Journal of Electrochemistry

A novel matrix, multiwalled carbon nanotubes supported Au nanoparticles composite nanomaterial (AuNPs/MWNTs), for immobilization of protein and biosensing was designed using a simple and effective one-step in situ synthesis route. Using myoglobin (Mb) as a model, the direct electrochemistry of the immobilized proteins on the AuNPs/MWNTs composite was studied. The results showed that the AuNPs/MWNTs composite can maintain the bioactivity and facilitate the direct electrochemistry of Mb in the Mb/AuNPs/MWNTs/GC electrode. Based on the direct electron transfer of the immobilized Mb, the protein electrode exhibited excellent electrocatalytic activity to the reduction of H2O2 with a linear range …

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Theoretical Approaches To The Characterization Of Water, Aqueous Interfaces, And Improved Sampling Of Protein Conformational Changes, Alexis J. Lee Aug 2012

Theoretical Approaches To The Characterization Of Water, Aqueous Interfaces, And Improved Sampling Of Protein Conformational Changes, Alexis J. Lee

LSU New Orleans Theses and Dissertations

Methods to advance the understanding of water and other aqueous systems are devel- oped. This work falls into three areas: The creation of better interaction potentials for water, improved methods for sampling configurational space, and the applications of these methods to understand systems of interest. Charge transfer has been shown by ab initio methods to be important in the water–water and water–ion interactions. A model for treating charge transfer in liquid water and aqueous systems is presented in this manuscript. The model is called Discrete Charge Transfer (DCT) and is based on the commonly-used TIP4P/2005 model, which represents the charge …

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Long-Range Ordered Carbon Clusters: A Crystalline Material With Amorphous Building Blocks, Lin Wang, Bingbing Liu, Hui Li, Wenge Yang, Yang Ding, Stanislav V. Sinogeikin, Yue Meng, Zhenxian Liu, Xiao Cheng Zeng, Wendy L. Mao Aug 2012

Long-Range Ordered Carbon Clusters: A Crystalline Material With Amorphous Building Blocks, Lin Wang, Bingbing Liu, Hui Li, Wenge Yang, Yang Ding, Stanislav V. Sinogeikin, Yue Meng, Zhenxian Liu, Xiao Cheng Zeng, Wendy L. Mao

Xiao Cheng Zeng Publications

Solid-state materials can be categorized by their structures into crystalline (having periodic translation symmetry), amorphous (no periodic and orientational symmetry), and quasi-crystalline (having orientational but not periodic translation symmetry) phases. Hybridization of crystalline and amorphous structures at the atomic level has not been experimentally observed. We report the discovery of a long-range ordered material constructed from units of amorphous carbon clusters that was synthesized by compressing solvated fullerenes. Using x-ray diffraction, Raman spectroscopy, and quantum molecular dynamics simulation, we observed that, although carbon-60 cages were crushed and became amorphous, the solvent molecules remained intact, playing a crucial role in maintaining …

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Reactions Of Methyl Perfluoroalkyl Ethers With Isopropyl Alcohol: Experimental And Theoretical Studies, Howard Knachel, Vladimir Benin, Chadwick Barklay, Janine C. Birkbeck, Billy D. Faubion, William E. Moddeman Aug 2012

Reactions Of Methyl Perfluoroalkyl Ethers With Isopropyl Alcohol: Experimental And Theoretical Studies, Howard Knachel, Vladimir Benin, Chadwick Barklay, Janine C. Birkbeck, Billy D. Faubion, William E. Moddeman

Chemistry Faculty Publications

The reaction of an isomeric mixture of the methyl perfluoroalkyl ether, C4F9OCH3 (Novec-7100), in the presence of isopropyl alcohol (IPA) and/or water has been studied by measuring the rate of product formation using an ion-selective electrode (ISE) for fluoride ion, Karl Fisher coulometric titrations for water, and 1H and 19F NMR spectroscopy for product identification and rate studies. The results showed the methyl perfluoroalkyl ether to be very stable with products forming at the rate of ∼1 ppm per year at a laboratory temperature of 20 °C. Measurements over the temperature range of 6° to 100 °C were made on …

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Experimental And Theoretical Studies In Nuclear Magnetic Resonance, John D. Persons Aug 2012

Experimental And Theoretical Studies In Nuclear Magnetic Resonance, John D. Persons

Department of Chemistry: Dissertations, Theses, and Student Research

Nuclear Magnetic Resonance (NMR) has proven to be an excellent tool to probe the structure of molecules by gaining insight into nuclear interactions. Used in conjunction with theoretical calculations, NMR has the potential to elucidate these nuclear interactions and how they affect structure, bonding and dynamics on a molecular scale. The first two projects presented herein study the peroxide explosive hexamethylene triperoxide diamine (HMTD). In the first project, we use the characteristics of the solid-state NMR lineshape to determine the 14N quadrupole coupling constant (CQ). The second project uses multi-dimensional solution-state NMR and chiral shift reagents …

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Experimental And Theoretical Studies In Solid-State Nuclear Magnetic Resonance, Monica N. Kinde Aug 2012

Experimental And Theoretical Studies In Solid-State Nuclear Magnetic Resonance, Monica N. Kinde

Department of Chemistry: Dissertations, Theses, and Student Research

Solid-state nuclear magnetic resonance (SSNMR) has proven to be a powerful tool for probing molecular structure and dynamics. Deuterium SSNMR is particularly useful due to the presence of anisotropic interactions whose motional averaging contributes structural and dynamical insight. The magnitude and type of molecular motion can be determined from analysis of solid echo deuterium lineshapes and/or relaxation studies. This work uses various applications of solid-state NMR as well as ab initio and density functional computational methods to study three different areas of physical chemistry: biophysical chemistry, materials science and fundamental concepts of physical chemistry. The first project addressed the dynamics …

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Environmental Implications And Applications Of Nanomaterials, Priyanka Bhattacharya Aug 2012

Environmental Implications And Applications Of Nanomaterials, Priyanka Bhattacharya

All Dissertations

Recent advances in material science and nanotechnology have given rise to a myriad of developments, while in the meantime call for research into the impacts of nanomaterials on the environment and human health. Although considerable progress has been made in the past decade concerning the behavior of nanomaterials in biological systems, such understanding is critically lacking with respect to the fate of nanomaterials in ecosystems.
Accordingly, this dissertation addresses the interactions between nanomaterials and algae--the major constituent of the aquatic food chain (Part I, Chapter two), and exploits the physicochemistry of nanoscaled synthetic dendritic polymers for environmental applications, especially for …

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Semiconductor Nanocrystals: From Quantum Dots To Quantum Disks, Zheng Li Aug 2012

Semiconductor Nanocrystals: From Quantum Dots To Quantum Disks, Zheng Li

Graduate Theses and Dissertations

The bottom-up colloidal synthesis opened up the possibility of finely tuning and tailoring the semiconductor nanocrystals. Numerous recipes were developed for the preparation of colloidal semiconductor nanocrystals, especially the traditional quantum dots. However, due to the lack of thorough understanding to those systems, the synthesis chemistry is still on the empirical level. CdS quantum dots synthesis in non-coordinating solvent were taken as a model system to investigate its molecular mechanism and formation process, ODE was identified as the reducing agent for the preparation of CdS nanocrystals, non-injection and low-temperature synthesis methods developed. In this model system, we not only proved …

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