Chemistry Commons^™

Existence Of A Minimizer For The Quasi-Relativistic Kohn-Sham Model, Carlos Argáez García, Michael Melgaard

Articles

We study the standard and extended Kohn-Sham models for quasi-relativistic N-electron Coulomb systems; that is, systems where the kinetic energy of the electrons is given by the quasi-relativistic operator (see article) . For spin-unpolarized systems in the local density approximation, we prove existence of a ground state (or minimizer) provided that the total charge Z of K nuclei is greater than N-1 and that Z is smaller than a critical charge (see article).

Horizontally-Aligned Carbon Nanotubes Arrays And Their Interactions With Liquid Crystal Molecules: Physical Characteristics And Display Applications, Frederick Roussel, Jean-Francois Brun, Alexandre Allart, Limin Huang, Stephen O'Brien

Publications and Research

We report on the physical characteristics of horizonthally-grown Single-Walled Carbon Nanotubes (h-al-SWNT) arrays and their potential use as transparent and conducting alignment layer for liquid crystals display devices. Microscopy (SEM and AFM), spectroscopic (Raman) and electrical investigations demonstrate the strong anisotropy of h-al-SWNT arrays. Optical measurements show that h-al-SWNTs are efficient alignment layers for Liquid Crystal (LC) molecules allowing the fabrication of optical wave plates. Interactions between h-al-SWNT arrays and LC molecules are also investigated evidencing the weak azimuthal anchoring energy at the interface, which, in turn, leads to LC devices with a high pretilt angle. The electro-optical reponses of …

Chiral Magnetization Configurations In Magnetic Nanostructures In The Presence Of Dzyaloshinski-Moriya Interactions, Naoise Grisewood, John Eves, Timothy Usher, Hans-Benjamin Braun

Physics Faculty Publications

Many low-dimensional systems, such as nanoscale islands, thin films, and multilayers, as well as bulk systems, such as multiferroics, are characterized by the lack of inversion symmetry, a fact that may give rise to a Dzyaloshinskii-Moriya (DM) interaction. For sufficient strength, the DM interaction will favor spiral spin configurations of definite chirality. In order to harness such systems for applications, it is important to understand the conditions under which these spiral spin configurations form and how they can be controlled via an external field. Here, we present exact solutions of the 1D magnetization profiles in such systems for arbitrary material …

Ƴ-Selective Directed Catalytic Asymmetric Hydroboration Of 1,1-Disubstituted Alkenes, Sean M Smith, Gia L. Hoang, Rhitankar Pal, Mohammad O. Bani Khaled, Liberty S. W. Pelter, Xiao Cheng Zeng, James M. Takacs

Xiao Cheng Zeng Publications

Directed catalytic asymmetric hydroborations of 1,1-disubstituted alkenes afford ƴ

-dioxaborato amides and esters in high enantiomeric purity (90–95% ee).

Synthesis And Flame Retardant Testing Of New Boronated And Phosphonated Aromatic Compounds, Vladimir Benin, Sravanthi Durganala, Alexander Morgan

Chemistry Faculty Publications

The present report describes the preparation and use of some dimethyl terephthalate derivatives in transition metal-catalyzed coupling reactions to produce new reactive flame retardants. Dimethyl iodoterephthalate and dimethyl 2,5-diiodoterephthalate were successfully employed in the preparation of phosphonic and boronic esters and acids. The latter were tested for heat release with a microcombustion calorimeter (ASTM D7309) to determine the potential for heat release reduction of these flame retardant molecules. The results showed that the addition of boronic or phosphonic acids greatly lowered the heat release, due to a condensed phase (char formation) mechanism. Adding ester groups to the boronic acids or …

Nucleic-Acid Based Lateral Flow Strip Biosensor Via Competitive Binding For Possible Dengue Detection, Erwin P. Enriquez, Henson L. Lee Yu, Christine Marie Montesa, Nina Rosario L. Rojas

Chemistry Faculty Publications

A low-cost, simple, rapid and selective nucleic-acid based lateral flow strip biosensor (LFSB) for possible dengue viral RNA detection is described in this study. The detection is based on competitive binding, where gold nanoparticles (AuNPs), with average size of ~10 nm confirmed using UV-Vis, TEM and AFM images, are used as visualizing agents. These are bioconjugated with DNA which competitively binds with its complementary strand either in the sample or in the test line of the LFSB. The detection scheme reduces the number of probes which effectively lowers the cost for the design of the test strip. The whole test …

Development Of Tailor-Designed Gold-Platinum Nanoparticles Binary Catalysts For Efficient Formic Acid Electrooxidation, Islam M. Al-Akraa Dr, Ahmad M. Mohammad Prof, Mohamed S. El-Deab Prof, Bahgat E. El-Anadouli Prof

Chemical Engineering

The modification of a glassy carbon (GC) electrode with platinum (PtNPs) and gold (AuNPs) nanoparticles is targeted to fabricate efficient anodes for the electrooxidation of formic acid (FA). A proper adjustment of the deposition sequence of PtNPs and AuNPs could eventually enhance the electrocatalytic activity of the electrode in such a way that suppresses the CO poisoning effect during FA oxidation. The highest catalytic activity is obtained at the Au/Pt/GC electrode (with PtNPs firstly deposited on the GC electrode followed by AuNPs). This superb enhancement is quantified by comparing the relative ratio of the direct vs. the indirect oxidation peaks …

Self-Assembling Subnanometer Pores With Unusual Mass-Transport Properties, Xibin Zhou, Guande Liu, Kazuhiro Yamato, Yi Shen, Ruixian Cheng, Xiaoxi Wei, Wanli Bai, Yi Gao, Hui Li, Yi Liu, Futao Liu, Daniel M. Czajkowsky, Jingfang Wang, Michael J. Dabney, Zhonghou Cai, Jun Hu, Frank V. Bright, Lan He, Xiao Cheng Zeng, Zhifeng Shao, Bing Gong

Xiao Cheng Zeng Publications

A long-standing aim in molecular self-assembly is the development of synthetic nanopores capable of mimicking the mass-transport characteristics of biological channels and pores. Here we report a strategy for enforcing the nanotubular assembly of rigid macrocycles in both the solid state and solution based on the interplay of multiple hydrogen-bonding and aromatic π − π stacking interactions. The resultant nanotubes have modifiable surfaces and inner pores of a uniform diameter defined by the constituent macrocycles. The self-assembling hydrophobic nanopores can mediate not only highly selective transmembrane ion transport, unprecedented for a synthetic nanopore, but also highly efficient transmembrane water permeability. …

Surfactant-Free Hybridization Of Transition Metal Oxide Nanoparticles With Conductive Graphene For High-Performance Supercapacitor, Wen Qian, Zhiqiang Chen, Steven Cottingham, William Alexander Merrill, Natasja A. Swartz, Andrea Goforth, Tami Lasseter Clare, Jun Jiao

Chemistry Faculty Publications and Presentations

In order to improve specific capacitance and limit electrical resistance, high-quality exfoliatedgraphene decorated with transition metal (Fe, Mn, Co) oxide nanoparticles (NPs) has been successfully synthesized without the use of surfactant via a simple, general, environmentally-friendly chemical process. The specific capacitance of as-prepared graphene/Mn₃O₄ composite reach 239.6 F/g, when employed as the anode material in neutral NaCl electrolyte solutions (cf. 98.2 F/g for pristine graphene and 141.4 F/g for pure Mn₃O₄ NPs), which indicate the synergetic effects from both graphene and attached Mn₃O₄ NPs. Moreover, the high conductivity of …

Synthesis And Investigation Of The Liquid Crystalline Properties Of Polycyclic Aromatic Hydrocarbons, Joseph A. Paquette

Theses and Dissertations (Comprehensive)

In this thesis, the synthesis and liquid crystalline properties of a series of novel substituted dibenz[a,c]anthracenes is reported. Specifically, a series of hexaalkoxydibenz[a,c]anthracenes were prepared and found not to exhibit a mesophase. In contrast, when substituents are introduced on the aromatic core, columnar mesophases are observed over broad temperature ranges. A series substituted derivatives was prepared and their mesomorphic properties compared. In general, electron-withdrawing substituents promote broad mesophase temperature ranges, as do larger substituents. The liquid crystalline phase is a result of the electronic effects, size and shape of the substituents in the 10 and 13 positions.

We also synthesized …

Mesoporous Functionalized Materials For Post-Combustion Carbon Dioxide Capture., Kolade Omoniyi Ojo

Electronic Theses and Dissertations

Novel highly functionalized hybrid organic-inorganic materials were synthesized by polycondensation of bis[3-(trimethoxysilyl)propyl]amine in presence of cationic and anionic surfactants. Reaction media strongly affected gelation time. Thus, in basic media gelation occurred immediately while acid increased gelation time. Material structures were studied by IR spectroscopy, porosimetry, XRD, and SAXS methods. In spite of the absence of an inorganic linker, obtained bridged silsesquioxanes had mesoporous structure. A material prepared in the presence of dodecylamine as a template had higher surface area and narrow pore size distribution while the use of sodium dodecylbenzene sulfate resulted in formation of mesopores with wide size ranges. …

Synthesis Of An Antimicrobial Textile Coating, William M. Morris

Chemistry and Biochemistry

A titania nanosol was synthesized and coated onto nylon/cotton blended textile substrates. The substrates were characterized via SEM for adhesion and nanoparticle formation, then subjected to antimicrobial efficacy tests. The titania nanosol was successfully coated on to textiles samples. Particles were observed to be around 2 by 3 micrometers and formed between the interstitial space of textile fibers. Although larger than typical nanoparticles, the coatings exhibited what seemed to be antimicrobial activity. Titania nanosol coated textile samples were subjected to Kirby Bauer Assay in the presence of S. aureus. The coated textile sample exhibited an inhibition of growth around its …

The Tetrafluoroborate Salt Of 4-Methoxybenzyl N-2-(Dimethylamino)Ethyl-N-Nitrosocarbamate: Synthesis, Crystal Structure And Dft Calculations, Helene Hedian, Vladimir Benin

Chemistry Faculty Publications

The tetrafluoroborate salt of 4-methoxybenzyl N-2-(dimethylamino)ethyl-N-nitrosocarbamate was prepared in two steps, via the corresponding carbamate. Its crystal structure is monoclinic, space group P21/c. The unit cell dimensions are: a = 19.499(8) Å, b = 5.877(3) Å, c = 15.757(7) Å, α = 90°, β = 110.019(7)°, γ = 90°, V = 1696.5(12) Å3, Z = 4. The structure exhibits an unexpected, pseudo-gauche conformation with respect to the C2–C3 bond, due to a stabilizing hydrogen bond between the carbonyl oxygen (O1) and the hydrogen atom at the trialkylammonium center (H3n), with a distance between them of …

The Investigation Of Asphaltene-Naphithenic Acid And Asphaltene-Surface Interactions, David Tristan Heaps

Dissertations

Asphaltenes represent a ubiquitous problem in the oil industry due to their adverse effects on recovery, production, and processing equipment. These problems have affected oil companies throughout the world, resulting in significant financial losses. In order to expand the existing body of knowledge related to asphaltenes, we have examined how the presence of naphthenic acids contributes to the particle aggregation and sedimentation behavior of asphaltene suspensions as well as how the physics and chemistry of a substrate affect asphaltene adsorption/deposition.

The flocculation of asphaltenes in the presence of naphthenic acids was investigated using dynamic light scattering (DLS), near-infrared spectroscopy (NIR), …

Preparation And Characterization Of Biomimetic Hydroxyapatite-Resorbable Polymer Composites For Hard Tissue Repair, Kristopher R. Hiebner

Department of Chemistry: Dissertations, Theses, and Student Research

Autografts are the orthopedic “gold standard” for repairing bone voids. Autografts are osteoconductive and do not elicit an immune response, but they are in short supply and require a second surgery to harvest the bone graft. Allografts are currently the most common materials used for the repair of segmental defects in hard tissue. Unlike autografts, allografts can cause an undesirable immune response and the possibility of disease transmission is a major concern. As an alternative to the above approaches, recent research efforts have focused on the use of composite materials made from hydroxyapatite (HA) and bioresorbable polymers, such as poly-L-lactide …

Spectroscopic Methods Of Process Monitoring For Safeguards Of Used Nuclear Fuel Separations, Jamie Lee Warburton

UNLV Theses, Dissertations, Professional Papers, and Capstones

To support the demonstration of a more proliferation-resistant nuclear fuel processing plant, techniques and instrumentation to allow the real-time, online determination of special nuclear material concentrations in-process must be developed. An ideal materials accountability technique for proliferation resistance should provide nondestructive, realtime, on-line information of metal and ligand concentrations in separations streams without perturbing the process. UV-Visible spectroscopy can be adapted for this precise purpose in solvent extraction-based separations.

The primary goal of this project is to understand fundamental URanium EXtraction (UREX) and Plutonium-URanium EXtraction (PUREX) reprocessing chemistry and corresponding UV-Visible spectroscopy for application in process monitoring for safeguards. By …

Electrochemistry Of Pani/Metal Composites In Basic Solutions, Tamthinhan Quy

UNLV Theses, Dissertations, Professional Papers, and Capstones

Polyaniline (PANI) has been extensively investigated due to its unique conductivity, which is primarily dependent on the oxidation state of the material and the solution pH. PANI is an insulator when it is oxidized, and the solution pH exceeds four. Numerous attempts to extend PANI's conductivity to neutral and alkaline environments have been unsuccessful. However, our previous study has demonstrated that PANI/Pd composite is conductive and catalytically active in a basic solution, pH ∼ 12. Therefore, the conductivity and the electrochemical properties of PANI composites including PANI/Au, PANI/Pd and PANI/Pt were evaluated in basic solutions. The fundamental studies of PANI/metal …

Preparation And Application Of Nano-Nio As Anode In Lithium-Ion Batteries, Cheng-Dong Bai, Jia-Jia Chen, Qi Zhang, Ming-Sen Zheng, Quan-Feng Dong

Journal of Electrochemistry

In this work, the nano-NiO material was prepared by hydrothermal method. The surface morphologies and electrochemical properties of nano-NiO material were investigated. The special nano-NiO material with porous surface assembling honeycombs(100-200nm) was obtained by using surface active agents. The discharge capacity of nano-NiO electrode up to 2385.7 mAh/g was achieved at current density of 0.1A/g in the first circle,while 1100mAh/g could be maintained after 100 circles. At current density of 2.0A/g, the discharge capacity of 600 mAh/g was obtained. And when the current density was reduced to 0.1A/g, the discharge capacity was restored to 1050 mAh/g. The nano-NiO electrode exhibited …

Corrosion Behaviors Of 316 Stainless Steel Weldment Studied By Array Reference Electrodes, Wang-Huo Yang, Rong-Gang Hu, Chen-Qing Ye, Wei Hang, Ning Li, Chang-Jian Lin

Journal of Electrochemistry

The array reference electrodes were developed to in situ measure the potential distributions of the welded 316 stainless steel in 12% FeCl3 solution, combined with metallographic analysis, polarization curve, EIS measurement and Kelvin volta potential imaging. It was indicated that the weld zone of metal suffered a serious preferential corrosion when immersed in the environment due to the distinct changes of structure and composition during the welding process. With time prolonging, the corrosion potential of the welding zone was negatively shifted to a maximum value, and then declined gradually. At 45 min immersion, the corrosion development from welding zone to …

Microemulsion Preparation And Electrochemical Characterization Of Pt/C, Ptir/C Electrocatalysts, Ya-Ping Zeng, Sheng Sui

Journal of Electrochemistry

The Pt/C electrocatalysts were prepared by three different systems and the PtIr/C electrocatalysts were prepared with four different Ir contents. The samples were characterized by X-ray diffraction (XRD), transmission electron microscope (TEM), cyclic voltammetry (CV), potentiostatic and potentiodynamic polarizations measurements. The experimental results confirmed that the electrocatalyst particles prepared by the microemulsion method were well distributed on XC-72R supports with the active particle sizes of 5～10nm and good electrocatalysts activity. The Pt85Ir15/C electrocatalysts showed the highest overall electrochemical activity in unitized regenerative fuel cell.

Preparation And Characterization Of Casno3 Anode Material For Lithium Ion Batteries, Ran Sun, Zi-Geng Liu, Ya-Qi Jiang

Journal of Electrochemistry

In this study the precursor CaSn(OH)₆ was prepared via a hydrothermal process, and its composition, surface feature and phase-transition were characterized by XRD, SEM and DSC-TGA. The shapes of CaSn(OH)₆ crystals were effectively controlled by adjusting the volumn ratio of H₂O and CH₃CH₂OH solvents. Perovskite CaSnO₃ could be obtained by calcination of CaSn(OH)₆ at 800 ℃. The reversible capacity of 334.4 mAh/g with good cycling stability could be achieved with the CaSnO₃ electrode.

Preparation And Characterization Of The Lani0.6Fe0.4O3-δ Cathode For Intermediate Temperature Solid Oxide Fuel Cell, Hang Liu, Bo Huang, Xin-Jian Zhu

Journal of Electrochemistry

The LaNi_0.6Fe_0.4O_3-δ as cathode material for intermediate temperature solid oxide fuel cell was prepared using a combustion synthesis technique. The X-ray diffraction (XRD) pattern showed that the single-phase LaNi_0.6Fe_0.4O_3-δ perovskite could be obtained after heat treatment at 600°C. The TEM and SEM images of the synthesized powders revealed that the grains were 50-100nm. According to the electrochemical impedance spectra (EIS), the polarization resistance of the symmetric cell LaNi_0.6Fe_0.4O_3-δ/ScSZ/LaNi_0.6Fe_0.4O_3-δ sintered at 1050°C was the smallest (0.70Ω·cm², 0.27Ω·cm^{2 …}

Preparation And Application Of Macroporous Ato/Sio2 Electrode In Electrochemical Degradation Of 4-Chlorophenol, Zhang-Lin Chai, Rui-Feng Zhang, Tong-Hu Xiao, Yun-Xiao Liang

Journal of Electrochemistry

The macroporous ATO/SiO₂ materials were prepared through multiple steps of hydrolysis deposition in ethylene glycol and acetonitrile mixed solutions of SnCl₂/SbCl₃ and subsequent calcination at high temperature. The structures of the obtained materials were characterized by means of SEM and XRD. The results showed that the nano-ATO chemically deposited on the SiO₂ support underwent well-controlled aggregation and recrystallization to form a sandwich structure (ATO-SiO₂-ATO). Through four times loading of ATO the volume resistivity and the specific surface area reached 10·cm and 77 m²·g^-1, respectively. The oxygen evolution potential on …

Dynamic Modeling And Characteristic Analysis Of Proton Exchange Membrane Fuel Cell, Qiu-Hong Jia, Ming Han, Bin Deng, Cai-Zhi Zhang

Journal of Electrochemistry

In this paper, a dynamic model of PEMFC is developed to estimate the dynamic performance of PEMFC by analyzing in detail the influence factors of voltage of PEMFC including various losses. The partial pressure of hydrogen and oxygen is obtained using the differential form of the ideal-gas equation in this model. The steady-state model is obtained by setting reasonable parameter values. The simulation results and experimental results have good consistency, which shows that the simulation model is correct, reasonable and effective. It analyzed the dynamic response characteristics of the output voltage and the partial pressure of hydrogen in condition of …

Preparation And Capacitance Characteristics Of Nickel Oxide Electrode With Mesh-Like Structure, Hui Xu, Zhen-Jun Peng, Dong-Hong Guo, Jun-Ling Li

Journal of Electrochemistry

The mesh-like structure of NiO electrode was obtained by first preparing the precursors via hydrothermal process using nickel sulfate and carbamide as reactants, sodium hexametaphosphate as a surfactant, and followed by calcination of the precursors at 400 ℃. The structure, morphology and capacitance characteristics of NiO electrode were characterized by XRD, SEM and constant current charge-discharge testing techniques. The effects of hydrothermal temperatures on the electrochemical properties of NiO electrode were investigated. The results showed that the better property of nickel oxide was obtained when the mole ratio of nickel to urea was 1:4 and the hydrothermal temperature was 140℃. …

A Brief Review Of Research Progress In The Development Of Engineering Models For Lithium Ion Batteries, Da-Wei Wang, Dong-Jiang Li, Jun Li, Yong Yang

Journal of Electrochemistry

Lithium ion battery has become an important and popular electrochemical device for energy storage.Suitable evaluation and understanding of electrochemical performance and state of charge play a key role in the applications of lithium ion batteries.Construction and utilization of engineering modeling for lithium ion batteries is an effective way to fulfill this target.In this paper,engineering models of lithium ion batteries based on electrochemical reaction,ionic diffusion and migration are introduced.The emphasis is placed on the development of engineering models by the introduction of side reaction,phase transition,stress and energy.The applications of engineering models in such simulations as charge-discharge,concentration distribution,current distribution,state of charge,stress and …

Electroless Plating Silver Without Pd Activation On Polyamide Fabrics And Its Properties, Yun Meng, Ya-Ping Zhao, Zai-Sheng Cai

Journal of Electrochemistry

Silver was deposited on the surface of polyaniline coated polyamide fabrics by electroless plating without using conventional palladium chloride solution as activator．Effects of electroless plating conditions such as the concentrations of silver nitrate, reducing agent glucose, complexing agent ammonium hydroxide, sodium hydroxide in the bath, as well as the depositing time and bath temperature on the rate of metal deposition and the square resistance were studied. Optimum electroless plating conditions were: 30℃, 50 min, with silver nitrate 12 g/L, ammonium hydroxide 100 ml/L, glucose 2.8 g/L, sodium hydroxide 8 g/L. Meanwhile, effects of the intermediate polyaniline layer on the metal …

Superhydrophilic/Superhydrophobic Surface Constructions On Titanium And Their Effects On Anti-Bacterial Properties, Guo-Wei Wang, Qiao-Ling Huang, Ren Hu, Chang-Jian Lin, Hao Wang, Li-Hai Zhang, Pei-Fu Tang

Journal of Electrochemistry

The microbial infection of biomaterials often causes clinic problems and sometimes even leads to the prosthesis failure. It is, therefore, important to prevent the biomaterials from bacterial contamination. This can be done by using anti-bacteria drugs. However, this method causes physiological burdens to the patients and does not always work. To stop the contamination from the just beginning is believed to be a better choice. The first step for infection is the attachment of bacteria on the material. In this work, the thin TiO₂ nanotubes array films were constructed with totally different wettabilities showing either superhydrophobic or superhydrophilic. The …

The Electrochemical Properties Of Cathode Materials LimXV3-XO8, Hui Yang, Gang-Gang Zhao, Juan Li

Journal of Electrochemistry

The cathode material of LiM_xV₃-xO₈ was fabricated by sol-gel method using citric acid as a chelating agent and doping transition metal ions M (Mn, Ti, Co and Ni). The structure, morphology and electrochemical proprieties of the LiMxV3-xO8 samples were investigated by XRD, TGA/DTA, SEM, charge-discharge and CV measurements. The results showed that different calcining temperatures result in different structures and morphologies, which lead to different discharge capacities. The specific discharge capacity of the sample calcined at 500℃ for 6 h was up to 300.4 mAh/g in the first cycle, and the capacity decreased with the …

Electrocatalytic Determination Of 15 Kinds Of Phenolic Compounds By Novel Gold Nanoparticles-Modified Glassy Carbon Electrode, Yan-Ping Cui, Wei-Xing Wang, Chang-Zhu Yang, Wen-Hong Pu

Journal of Electrochemistry

A gold nanoparticles modified glassy carbon electrode (Au/GCE) was used to detect 15 kinds of phenolic compounds. In the cyclic voltammetry measurements, the peak currents of phenolic compounds at Au/GCE were all increased as compared with GCE and planar gold electrodes, and the oxidation potentials were determined by the activity of analytes. Besides, electrocatalysis of salicylic acid was studied at Au/GCE. The results showed that, there was a good linear relationship between the oxidation current and the concentration of salicylic acid, and the current sensitivity was 1.8 fold higher than that obtained on GCE. Trace phenolic compounds determination could be …