Chemistry Commons^™

Energy-Efficient Computational Chemistry: Comparison Of X86 And Arm Systems, Kristopher Keipert, Gaurav Mitra, Vaibhav Sunriyal, Sarom S. Leang, Masha Sosonkina, Alistair P. Rendell, Mark S. Gordon

Computational Modeling & Simulation Engineering Faculty Publications

The computational efficiency and energy-to-solution of several applications using the GAMESS quantum chemistry suite of codes is evaluated for 32-bit and 64-bit ARM-based computers, and compared to an x86 machine. The x86 system completes all benchmark computations more quickly than either ARM system and is the best choice to minimize time to solution. The ARM64 and ARM32 computational performances are similar to each other for Hartree-Fock and density functional theory energy calculations. However, for memory-intensive second-order perturbation theory energy and gradient computations the lower ARM32 read/write memory bandwidth results in computation times as much as 86% longer than on the …

Real-Time Supervised Detection Of Pink Areas In Dermoscopic Images Of Melanoma: Importance Of Color Shades, Texture And Location, Ravneet Kaur, P. P. Albano, Justin G. Cole, Jason R. Hagerty, Robert W. Leander, Randy Hays Moss, William V. Stoecker

Electrical and Computer Engineering Faculty Research & Creative Works

Background/Purpose: Early detection of malignant melanoma is an important public health challenge. In the USA, dermatologists are seeing more melanomas at an early stage, before classic melanoma features have become apparent. Pink color is a feature of these early melanomas. If rapid and accurate automatic detection of pink color in these melanomas could be accomplished, there could be significant public health benefits.

Methods: Detection of three shades of pink (light pink, dark pink, and orange pink) was accomplished using color analysis techniques in five color planes (red, green, blue, hue, and saturation). Color shade analysis was performed using a logistic …

Tailoring The Pore Environment Of Metal-Organic And Molecular Materials Decorated With Inorganic Anions: Platforms For Highly Selective Carbon Capture, Patrick Stephen Nugent

USF Tampa Graduate Theses and Dissertations

Due to their high surface areas and structural tunability, porous metal-organic materials, MOMs, have attracted wide research interest in areas such as carbon capture, as the judicious choice of molecular building block (MBB) and linker facilitates the design of MOMs with myriad topologies and allows for a systematic variation of the pore environment. Families of MOMs with modular components, i.e. MOM platforms, are eminently suitable for targeting the selective adsorption of guest molecules such as CO₂ because their pore size and pore functionality can each be tailored independently. MOMs with saturated metal centers (SMCs) that promote strong yet reversible …

Short Review On Electrochemical Energy Storage, Hong Li, Ying-Chun Lyu

Journal of Electrochemistry

Energy storage is a critical supporting technology in many fields such as energy, information, transportation, and healthcare, aerospace, advanced manufacture, advanced equipment, national security. Electrochemical energy storage technique has been widely applied and is developing continuously. In this article, the energy storage mechanism, technical indicators and technology ready level in electrochemical energy storage are summarized. Mainly based on lithium ion batteries, untraditional electrochemical issues in electrochemical energy storage devices are described from the perspective of fundamental science. These issues deal mainly with thermodynamics, kinetics, size effect, asymmetric system, asymmetric reaction path, surface phenomenon, hybrid ion transportation, and solid state battery. …

Preparations And Properties Of Polybenzimidazole/Polyvinylbenzyl Crosslinked Composite Membranes For High Temperature Proton Exchange Membrane Fuel Cells, Jin-Kai Hao, Yong-Yi Jiang, Zhen Wang, Xiao-Jin Li, Zhi-Gang Shao, Bao-Lian Yi

Journal of Electrochemistry

In order to increase the chemical stability of polybenzimidazole (PBl) membrane, a highly stable polymer, poly vinyl. benzyl chloride (PVBC), was chosen as the macromolecular crosslinker, and 1H-1,2,4-triazol was adopted to prepare the crosslinked PBI-based membranes. The influence of the PVBC amount on membrane characteristic was investigated in detail. The results indi. cated that the crosslinked structure of the membrane effectively improved the chemical stability, and at the same time, the mem. brane presented good mechanical property and proton conductivity. The fuel cell performance for the membrane was tested with hy. drogen and oxygen single cell without humidification at 150 …

Review For Applications Of "Lead Carbon" Batteries In Energy Storage System, Yong-Quan Ma, Ke Ke, Da-Ming Gu

Journal of Electrochemistry

Three types of “lead carbon” batteries are introduced by comparing their advantages and disadvantages. Then their applications in energy storage system (ESS), especially in the field of renewable energy power generation, are discussed. The prospects and potential applications of “lead carbon” batteries in EES for electric power supply system are analyzed by combining the state-of-the-art techniques in this field.

Impact Of Water Content On The Performance Of Lifepo4 Based Lithium-Ion Battery, Jun-Ting Niu, Lin Sun, Shu-Wen Kang, Zhen-Wei Zhao, Zi-Feng Ma

Journal of Electrochemistry

Through different dry conditions and measuring by moisture test instrument, cathode pole pieces with different water contents of 0.3‰ ~ 0.7‰ were obtained to prepare lithium-ion batteries. Cycling performance and high rate performance at 1C ~ 5C discharge rates were tested. Moreover, ASR performances of LiFePO4 base lithium-ion batteries after 200 cycles with different water contents were investigated by EIS. The results showed that the cycle performance and rate performance were closely related to the water content of the electrode. When the water content went up to 0.6‰ the cycle stability and rate performance fell. Meanwhile, the internal resistance and …

Sulfonated-Graphene/Nafion Composite Membrane For All Vanadium Redox Flow Batteries, Da-Wei Yang, Yan-Qing Dong, Jing-Min Fan, Ming-Sen Zheng, Quan-Feng Dong

Journal of Electrochemistry

Nafion membrane has been widely used in fuel cells due to its good proton conductivity, chemical and mechanical stabilities. However, the well-developed water channels in Nafion membrane have restricted its application in all vanadium redox flow batteries owing to the high permeation of vanadium ions and the cost. In this work, the water adsorption rate, resistivity and transference number of vanadium ions of sulfonated-graphene/Nafion composite membrane were investigated and compared with those of Nafion membrane in an effort to overcome the abovementioned drawbacks. It was found that the area resistivity and permeation rate of sulfonated-graphene/Nafion composite membrane were significantly reduced …

Research Progress Of Secondary Sodium-Air Batteries, San-Pei Zhang, Zhao-Yin Wen, Jun Jin, Xiang-Wei Wu, Ying-Ying Hu, Mei-Fen Wu

Journal of Electrochemistry

Rechargeable sodium-air batteries have been the focus in the fields of batteries and energy storage recently, owing to their high specific energy density (1600 Wh·kg^-1), an equilibrium discharge potential of 2.3 V and earth-abundant sodium element However, research on sodium-air cells is still in an infant age and presents many scientific issues. Based on recently reported work and our own experience on sodium-based batteries, this review summarizes the research progress related to the critical scientific is sues of secondary sodium-air batteries and the application prospect of sodium-air battery.

Latest Progresses In Vanadium Flow Battery Technologies And Applications, Xiao-Li Wang, Yu Zhang, Hua-Min Zhang

Journal of Electrochemistry

With virtues of high safety, long cycle life, friend environment and state of charge easy monitoring, vanadium flow battery has become an effective technique for large scale energy storage. United States, Japan, Europe and other developed countries are actively promoting the developments of vanadium flow battery technology and related equipments. In this paper, the performance of containerized vanadium flow battery, which was newly developed by Rongke Power (RKP) and Dalian Institute of Chemical Physics, was introduced. The operation data of 5 MW/10 MWh vanadium flow battery energy storage station was displayed. Finally, it is pointed out that reducing the cost, …

Development Of Proton Conduction Membranes In Application Of Vanadium Flow Battery, Le-Tu Qingge, Wei-Nan Guo, Ping Liu, Bao-Guo Wang

Journal of Electrochemistry

The polymeric hydrophilic/hydrophobic interactions into membrane formation were introduced. A general and straightforward strategy for preparing membranes with nanometer-scale pores was suggested by utilization of hydrophilic/hydrophobic interactions to generate phase separation and removal of polyion aggregates through water immersion. Poly(vinylidene fluoride) (PVDF) and sodium allyl sulfonate (SAS) serve as the membrane material and pore-generator, respectively, resulting in chemically stable and oxidation-resistant membranes with various potential applications. Following the same procedure invented to produce the laboratory-scale membranes, the scale-up process to manufacture large-area membranes was completed. The obtained membrane exhibited the conductivity of 3.5×10^-2 S•cm^-1, thickness of 100 …

Characterization Of The Separator With Thermal-Shutdown Layer For Use In Lithium Batteries, Li Bai, Yong-Jian Huai, Xin-Ping Ai, Hai Jia

Journal of Electrochemistry

In this paper, the lithium ion battery coated with the thermal-shutdown functional layer has been introduced. The shutdown temperature of the separator could be decreased by using the melting point of thermal-shutdown functional layer. When the internal battery environment reached a critical temperature, the functional layer melted and coated the anode/separator with a non-conductive barrier, halting Li-ion transport and shutting down the cell permanently. The results showed that the functional layer did not affect the resistance, rate performance and cycle life. It was found the functional layer can significantly improve the safety of the battery when misused.

Effects Of Microstructures Of Active Material On Performance Of Vrla Battery, Lei Jiang, Shou-Zhong Yi

Journal of Electrochemistry

The structure, morphology and content of the as-prepared and the processed samples were characterized by the means of SEM and XRD. The discharge capacities and cycle life performances of the as-prepared and the processed samples were tested by electrochemical measurements with different rates. The results indicated that the 4BS technology which can affect the plate design, deep cycle capability and cycle life is a basic technology for the VRLA batteries. It was also confirmed that the contents and structures of α-PbO₂ and β-PbO₂ formed with different processing conditions can affect the performance of the VRLA batteries, suggesting that …

Preparation And Performance Of Lithium-Rich Manganese Layered Materialsâ 0.6li[Li1/3Mn2/3]O2·0.4liniXMnYCo1-X-YO2(X < 0.6, Y > 0), Hai-Lan Feng, Ya-Fei Liu, Yan-Bin Chen

Journal of Electrochemistry

Lithium-rich manganese based cathode materials 0.6Li[Li_1/3Mn_2/3]O₂⋅0.4LiNi_xMn_yCo_1-x-yO₂ (x < 0.6, y > 0) were synthesized by carbonate co-precipitation and high temperature solid-state reaction. The structures and morphologies of the as-prepared materials were characterized by X-ray diffraction (XRD), scanning electron microscope (SEM). The results of high temperature in-situ XRD test show that the lattice parameters change significantly with increasing temperature and Ni content. The cation mixing gets serious and the spinel phase appears in the high Ni content samples when the temperature is up to 800 oC. Under voltages ranging from 2.0 to …

Application Of Pd/Graphene Modified Electrode In The Detection Of 4-Chlorophenol, Peng Shi, Bo-Xuan Wang, Quan-Lin Song, Hui Wang, Xin Liu, Zhao-Yong Bian

Journal of Electrochemistry

The Pd/graphene composites were synthesized by a modified Hummers method and NaBH4 reduction process, and then were characterized using XRD, SEM, XPS, and TEM. The Pd/graphene modified glassy carbon electrode (Pd/graphene/GCE) was prepared based on this method. Cyclic voltammetry was used to study the optimum operation conditions for the 4-chlorophenol detection. It was shown that the surface of the graphene was smooth and Pd nanoparticles were uniformly dispersed on graphene. The average particle size was calculated to be 6.5 ± 0.05 nm. These nanoparticles exhibited high catalytic activity and sensitivity toward chlorophenols. PBS with a concentration of 0.1 mol·L^{-1 …}

Highly Selective Hydrogenation And Hydrogenolysis Using A Copper-Doped Porous Metal Oxide Catalyst, Laurene Petitjean, Raphael Gagne, Evan Beach, Dequan Xiao, Paul Anastas

Chemistry and Chemical Engineering Faculty Publications

A copper-doped porous metal oxide catalyst in combination with hydrogen shows selective and quantitative hydrogenolysis of benzyl ketones and aldehydes, and hydrogenation of alkenes. The approach provides an alternative to noble-metal catalysed reductions and stoichiometric Wolff-Kishner and Clemmensen methods.

Ua66 Ogden College Of Science & Engineering Newsletter, Cheryl Stevens, Dean

Ogden College of Science & Engineering Publications

No abstract provided.

Distributed Approach For Peptide Identification, Naga V K Abhinav Vedanbhatla

Masters Theses & Specialist Projects

A crucial step in protein identification is peptide identification. The Peptide Spectrum Match (PSM) information set is enormous. Hence, it is a time-consuming procedure to work on a single machine. PSMs are situated by a cross connection, a factual score, or a probability that the match between the trial and speculative is right and original. This procedure takes quite a while to execute. So, there is demand for enhancement of the performance to handle extensive peptide information sets. Development of appropriate distributed frameworks are expected to lessen the processing time.

The designed framework uses a peptide handling algorithm named C-Ranker, …

Synthesis, Characterisation, Electrochemical, And Spectroscopic Studies Of Cobaloximes: Unique Clues Of Cobalt(I) Species In Various Solvents, Michael John Celestine

Chemistry & Biochemistry Theses & Dissertations

With the dwindling amount of fossil fuels in the world’s reserve is said to run out in the future. The use of alternative fuels such as hydrogen can be produced from renewable sources. One source is the use of first row transition metal complexes that can harness the power of the sun to reduce protons to hydrogen. In this thesis we investigated a well-known hydrogen evolution catalyst in a quest to understand the behavior of different oxidation states that occur during the catalytic cycle.

In an attempt to synthesize a binuclear ruthenium(II) complex, [{Ru(phen)2}2{µmes(1,4-phO-Izphen)3}](PF6)4, as a possible photosensitizer for the …

Determination Of The Polymerisation Rate Of A Low-Toxicity Diacetone Acrylamide-Based Holographic Photopolymer Using Raman Spectroscopy, Dervil Cody, Emilia Mihaylova, Luke O'Neill, Izabela Naydenova

Articles

The polymerisation rate of a low-toxicity Diacetone Acrylamide (DA)-based photopolymer has been measured for the first time using Raman spectroscopy. A value for the polymerisation rate of 0.020 s⁻¹ has been obtained for the DA photopolymer by modelling the polymerisation reaction dynamics as a stretched exponential or Kohlrausch decay function. This is significantly lower than the polymerisation rate of 0.100 s⁻¹ measured for the well known Acrylamide (AA)-based photopolymer composition. The effect of the additive glycerol on the polymerisation rate of the DA-based photopolymer has also been investigated. The inclusion of glycerol is observed to increase the rate …

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 γ_O3 = (7.49 ± 0.35) × 10^–6 occurs for …

Molecular Helices As Electron Acceptors In High-Performance Bulk Heterojunction Solar Cells, Yu Zhong, M. Tuan Trinh, Rongsheng Chen, Geoffrey E. Purdum, Petr P. Khlyabich, Melda Sezen, Seokjoon Oh, Haiming Zhu, Brandon Fowler, Boyuan Zhang, Wei Wang, Chang-Yong Nam, Matthew Y. Sfeir, Charles T. Black, Michael L. Steigerwald, Yueh-Lin Loo, Fay Ng, X.-Y. Zhu, Colin Nuckolls

Publications and Research

Despite numerous organic semiconducting materials synthesized for organic photovoltaics in the past decade, fullerenes are widely used as electron acceptors in highly efficient bulk-heterojunction solar cells. None of the non-fullerene bulk heterojunction solar cells have achieved efficiencies as high as fullerene-based solar cells. Design principles for fullerene-free acceptors remain unclear in the field. Here we report examples of helical molecular semiconductors as electron acceptors that are on par with fullerene derivatives in efficient solar cells. We achieved an 8.3% power conversion efficiency in a solar cell, which is a record high for non-fullerene bulk heterojunctions. Femtosecond transient absorption spectroscopy revealed …

Molecular View Modeling Of Atmospheric Organic Particulate Matter: Incorporating Molecular Structure And Co-Condensation Of Water, James F. Pankow, Marguerite Colasurdo Marks, Kelley C. Barsanti, Abdullah Mahmud, William E. Asher, Jingyi Li, Qi Ying, Shantanu H. Jathar, Michael J. Kleeman

Chemistry Faculty Publications and Presentations

Most urban and regional models used to predict levels of organic particulate matter (OPM) are based on fundamental equations for gas/particle partitioning, but make the highly simplifying, anonymized-view (AV) assumptions that OPM levels are not affected by either: a) the molecular. characteristics of the condensing organic compounds (other than simple volatility); or b) co-condensation of water as driven by non-zero relative humidity (RH) values. The simplifying assumptions have allowed parameterized chamber results for formation of secondary organic aerosol (SOA) (e.g., “two-product” (2p) coefficients) to be incorporated in chemical transport models. However, a return towards a less simplistic (and more computationally …

A Comparative Study Of Polyurethane Nanofibers With Different Patterns And Its Analogous Nanofibers Containing Mwcnts, Javier Macossay-Torres, Faheem A. Sheikh, Hassan Ahmad, Hern Kim, Gary L. Bowlin

School of Integrative Biological & Chemical Sciences (Formerly Dept. of Chemistry)

Tissue engineering is a multidisciplinary field that has evolved in various dimensions in recent years. One of the main aspects in this field is the proper adjustment and final compatibility of implants at the target site of surgery. For this purpose, it is desired to have the materials fabricated at the nanometer scale, since these dimensions will ultimately accelerate the fixation of implants at the cellular level. In this study, electrospun polyurethane nanofibers and their analogous nanofibers containing MWCNTs are introduced for tissue engineering applications. Since MWCNTs agglomerate to form bundles, a high intensity sonication procedure was used to disperse …

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 …

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 …

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 LiMn_1.9Al_0.1O_3.95F_0.05 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 LiMn_1.9Al_0.1O_3.95F_0.05 exhibited the same crystalline state as LiMn₂O₄, but much better electrochemical stability at higher rate cycling. As a result, LiMn_1.9Al_0.1O_3.95F_0.05 could maintain stable electrochemical lithium storage even suffering from …

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 …

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 [email protected] 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 V_RHE CO adsorption with or without subsequent holding the …

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 (dω_C-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 (dω_C-N/dE=45 cm^-1·V^-1) form to S-bound (dω_C-N/dE = 16.2 cm^-1·V^{-1 …}