Physical Chemistry Commons^™

“Treat Me Covalently” – New Tools To Improve Covalent Drug Design For Advancement Of Cancer Treatments, Yuliya Mazo

Student Theses and Dissertations

The goal of this project was to investigate the complex mechanism of covalent bonding among different molecules and their targets in a modeling software ICM-Pro. Specifically, it included the identification of fundamental aspects of a covalent bonding mechanism of the Michael addition reaction. Michael addition reaction of electrophilic α, β-unsaturated carbonyl compounds with a nucleophilic cysteine residue in thymidylate synthase, papain, and EGFR tyrosine kinase were examined. Thymidylate synthase and EGFR were chosen because they are important targets in the treatment of various types of cancer. In order to find the most optimal parameters, identification and assessment of the effect …

Nanopatterned Silk Fibroin Films With High Transparency And High Haze For Optical Applications, Corey Malinowski, Fengjie He, Yihong Zhao, Ivan Chang, David W. Hatchett, Shengjie Zhai, Hui Zhao

Chemistry and Biochemistry Faculty Research

Simultaneous high transparency and high haze are necessary for high-efficiency optical, photonic, and optoelectronic applications. However, a typical highly transparent film lacks high optical haze or vice versa. Here, we report a silk fibroin-based optical film that exhibits both ultrahigh optical transparency... (See article for full abstract).

Laser Spectroscopy Investigations On Molecular And Free Radicals Dynamics., Hamzeh Telfah

Electronic Theses and Dissertations

Studying molecular dynamics and chemical kinetics is important to understand the chemical behavior of renewable energy sources. Laser spectroscopy techniques are powerful tools for the identification and diagnosis of such processes. In this dissertation, using our laser spectroscopy techniques, biofuels and solar energy were targeted as renewable energy sources study. We have studied the ultrafast exciton dynamics for a series of methylammonium lead bromide (CH3NH3PbBr3) nanostructures, nanocrystals (NCs, 0D), nanowires (NWs, 1D), and nanoplatelets (NPs, 2D) as a promising solar energy materials.1-2 Aided by analysis of UV−visible absorption and photoluminescence spectra, features in the transient absorption (TA) spectra are assigned …

Laser Spectroscopy Investigations Of Jet-Cooled Metal-Containing Free Radicals., Anam Chandra Paul

Electronic Theses and Dissertations

Metal-containing free radicals are important intermediates in metal-surface reactions and the interactions between metals and organic molecules. Among metal-containing free radicals, monovalent derivatives of alkaline earth metals have been extensively investigated by using spectroscopic techniques in a gas phase, mainly in Broida ovens or under supersonic-jet-cooled conditions. In the present study, the results of performed spectroscopic investigations of both metal-containing monoalkoxides (CaOR) and metal oxides (MO) radicals have been reported. Laser-induced fluorescence (LIF) and dispersed fluorescence (DF) spectra of the electronic transition of the calcium CaOR radicals have been obtained under jet-cooled conditions. Complete active space self-consistent field (CASSCF) and …

Laser Spectroscopic Investigations Of Organic Alkoxy And Peroxy Radicals., Md Asmaul Reza

Electronic Theses and Dissertations

Understanding the mechanism of combustion reactions is key for advancing internal combustion engine design, improving the efficiency of ignition chemical reactions, and reducing pollutant formation. In order to model the extremely complicated chemical kinetics of combustion processes, it is critical to detect and identify transient reactive chemical intermediates, particularly free radicals. Hence, it needs to be fully understood the gas-phase chemistry of organic compounds in the lower atmosphere. Over the past fifty years, parallel advancement in observational, experimental, and theoretical techniques, tremendous strides have been made in our understanding of the role of organic compounds in the atmosphere. Combustion chemistry …

Effects Of The Dihydrouracil Lesion On Dna Using 1h/31p 1d And 2d Solution Nmr, Benjamin M. Boyd

Graduate Theses/Dissertations

The effects of the dihydrouracil lesion in DNA were studied using two dimensional NMR spectroscopy. The sequence used was based off of the Drew-Dickerson Dodecamer, with the cytosine in the three position replaced by a dihydrouracil. All of the nonexchangeable proton chemical shifts, with the exception of the H2, H5’, and H5’’, of the lesioned DNA were identified using NOESY spectra and then compared to the chemical shift values of the Drew Dickerson Dodecamer. The largest differences in chemical shifts were observed in the nucleotides neighboring the lesion, both within the strand and on the opposite strand. The imino exchangeable …

Understanding And Controlling Lithium Microstructure During Electroplating For Energy Applications, Yang Tian

Graduate Theses and Dissertations

Lithium-ion batteries are reaching the specific theoretical capacity limit, while lithium metal batteries are regarded as the ideal energy storage system for the next generation “beyond lithium-ion” battery systems. The lithium metal anode is considered as the “Holy grail” of anodes due to its relatively low electrochemical potential (-3.04 V vs SHE) and high theoretical capacity (3860 mAh g-1). However, the application of lithium metal anodes is hindered because of significant reaction between metallic lithium and electrolytes, as well as uneven electro-plating, which leads to dendrite formation, causing safety problems.

The kinetic parameters of Li ions such as diffusion coefficient …

Modeling And Simulations Of Peptoids, Pu Du

LSU Doctoral Dissertations

Polypeptoids, or poly-N-substituted glycines, are a class of sequence defined polymers that are structural mimics of polypeptides. Polypeptoids currently have received a growing interest due to their improved thermal stability, larger chemical diversity, and easier synthetic pathways as compared to peptides. Their lack of backbone hydrogen bonding and stereochemistry coupled with their easily tunability make them an ideal prototypical model system to study the effect of secondary/non-covalent interactions on self-assembly in solution. In order to develop a molecular level understanding of the effect of secondary interactions on polypeptoid self-assembly, systematic studies were carried out using molecular dynamics simulations on several …

Design And Applications Of Charge-Separated Metal-Organic Frameworks, Sheela Thapa

Chemistry and Chemical Biology ETDs

Ionic tetrapodal ligands with colinear coordinating arms are very effective for designing hybrid porous materials with unusual structure and properties. The novelty of this research work lies in the utilization of a unique borate ligand that leads to charge-separated MOF structure with tailor designed properties. Borate ligands being tetrahedral afford 3D materials and the negative charge of borate anion can compensate the positive charge of metal ion in the framework. The borate ligands designed in this research consists of quaternary ammonium cation and anionic borate with four pyridine arms. These ligands upon coordination with Cu(I), Cu(II), Ag(I) and Co(II) metal …

Three-Dimensional Porous Vn Octahedron Catalyst With High Electrocatalytic Efficiency Toward Hydrogen Evolution Reaction, Can Yin, Wei-Wei Fu, Ling Fang, Shi-Li You, Hui-Juan Zhang, Yu Wang

Journal of Electrochemistry

With the rapid development of China’s economy, the demand for energy is increasing, and environmental problems are becoming more and more serious. The development and utilization of highly-clean new energy fuel can effectively alleviate the energy crisis and environmental pollution. Nowadays, exploring high-efficiency, environment-friendly and low-cost catalysts remains the focus of research in the hydrogen evolution reaction (HER). In this research, firstly, we proposed a three-dimensional porous vanadium nitride (VN) with octahedral structure, which was prepared by a calcination treatment method. The VN catalyst showed a good electrocatalytic activity toward HER, involving a small overpotential of 94.0 mV at -10 …

Influences Of Morphology And Nitrogen Doping On The Electrocatalytic Characteristics For Oxygen Reduction Reaction Of Nio/Rgo, Dong Liang, Heng-Yi Fang, Shuo Yao, Jie-Mei Yu, Zhao-Liang Zhang, Zhan-Kun Jiang, Xue-Ping Gao, Tai-Zhong Huang

Journal of Electrochemistry

In this research, the reduced graphene oxide (rGO) supported sheet-like NiO (NiO/rGO) and spherical-like NiO (NiO/N-rGO) catalysts for oxygen reduction reaction (ORR) were prepared. The structures, morphologies and chemical states of the two catalysts were characterized by X-ray diffraction (XRD), Raman spectroscopy, X-ray photoelectron spectroscopy (XPS), scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The electrochemical catalytic performance of the two catalysts for ORR were investigated by cyclic voltammetry (CV), Tafel, linear sweeping voltammetry (LSV), rotating disc electrode (RDE) and rotating ring disc electrode (RRDE) tests. Electrochemical results showed that the current density and onset potential (about 0.89 V) …

Preparation Of Nanostructural Mno-Porous Graphene Hybrid Material By Thermally-Driven Etching Of Mno For Lithium-Air Batteries, Juan Yang, Jun-Wei Lang, Peng Zhang, Bao Liu

Journal of Electrochemistry

In this paper, improving the surface morphology of graphene(GNSs) as designed concept. we describe a MnO/porous-graphene(MnO-PGNSs) was synthesized by a simple site-localized Mn²⁺ on GO (Mn-GO) by charge adsorption and then driving by high-temperature calcination, growing MnO nanoparticles and etching GNSs achieved on step. And Then focus on the key factors of influenced the etch hole formation are analyzed, founded the dispersion of Mn-GO; layer number of GO and calcination temperature also affected the formation of holes. In addition, the MnO-PGNSs as lithium-air battery cathode exhibits high reversible capacity compared with GNSs and PGNs and it is able to …

Great Success Of The 20Th National Conference On Electrochemistry In China (Changsha), Chinese Society Of Electrochemistry (Cse)

Journal of Electrochemistry

No abstract provided.

Progress In Solar Photocatalytic Hydrogen Production, Zhi Wu, Lan Sun, Chang-Jian Lin

Journal of Electrochemistry

With the rapid development of human society and dramatically consumption of traditional energy, energy shortage and environmental pollution have become an important factor restricting the sustainable development of human society. At present, the development of clean and environmentally friendly renewable energy system has drawn much attention and becomes an important priority stratagem in the world. In many green and sustainable new energy projects, semiconductor-based photocatalytic hydrogen production technology which utilizes the available clean and renewable solar energy to prepare clean hydrogen energy is excepted to solve the crisis of energy shortage and environmental pollution, has become one of the most …

Special Issue: Electrocatalysis And Fuel Cells, Shuangyin Wang

Journal of Electrochemistry

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A Facile Route To Synthesize Pt-Wo3 Nanosheets With Enhanced Electrochemical Performance For Her, Peng-Jie Jiang, Yi Lv, Chang-Miao Chen, Hong-Cheng He, Yong Cai, Ming Zhang

Journal of Electrochemistry

Platinum-tungsten trioxide (Pt-WO₃) nanosheets were synthesized on nickel foams (NFs) directly. As great conductive networks, NFs substrates could greatly improve the electrode performance of WO₃. The modified platinum nanoparticles not only enhanced the electron transformation of catalysts, but also increased the active sites for hydrogen evolution reaction (HER). Pt-WO₃/NF revealed a better catalytic activity than WO₃/NFs with a smaller Tafel slope (80 mV·dec^-1) and a lower overpotential of 72 mV at the current density of 10 mA·cm^-2. In addition, Pt-WO₃/NF showed great durability and stability during …

Nickel Selenide Derived From [Ni(En)3](Seo3) Complex For Efficient Electrocatalytic Overall Water Splitting, Dan-Dan Chen, Xue-Qing Gao, Hong-Fei Liu, Wei Zhang, Rui Cao

Journal of Electrochemistry

Electrocatalytic water splitting is considered as a promising technology for renewable energy. The development of efficient, stable, cost-effective, and bifunctional catalysts for both water reduction and oxidation has continued to face significant challenges. Herein, we report a robust and highly active nickel selenide (NiSe) spheres grown on carbon cloth (CC) by electrodeposition from a nickel selenite complex which is a single source containing both Ni and Se. A combination of two chemicals containing, separately, Ni and Se is used in traditional preparations of metal selenides, causing possible problems in the uniformity of the products. The as-prepared NiSe-EA/CC electrode exhibited electrocatalytic …

Preparations And Electrochemical Properties Of Co@Nc Nanocomposites Based On Zif-67, Xiao-Li Tan, Deng-Hong He, Xing-Wang Zhang

Journal of Electrochemistry

It is necessary to develop an inexpensive catalyst for the replacement of precious metal catalysts (such as RuO₂, IrO₂). In this article, the metal organic framework ZIF-67 was synthesized by solvothermal method at room temperature, and then the high temperature carbonization was used to prepare the nitrogen-doped carbon-based composite material Co@NC with the Co nanoparticle inside. The effects of the carbonization temperature on surface morphology, chemcial composition and electrocatalytic property were investigated. Most importantly, the Co@NC catalyst with the best morphology and structure was synthesized, and its catalytic activity and stability toward oxygen evolution reaction (OER) …

Pd Nanoparticles Supported On The Etched Ni Foams As High-Performance Electrocatalysts For Direct Ethanol Fuel Cells, Chi Zhang, Cheng-Fei Li, Gao-Ren Li

Journal of Electrochemistry

The development of non-Pt anode electrocatalysts with high activity and long-term durability at low cost for fuel cells still remains enormous challenge. Here we report the Pd nanoparticles supported on Ni foams etched by the mixed acids (HNO₃+H₂SO₄+H₃PO₄+CH₃COOH) (Pd/ME-NF) that are designed and fabricated as high-performance electrocatalysts for ethanol oxidation in alkaline media. Because of the advantages of large open space, fast electrolyte penetration/diffusion and rapid electron transfer process, the Pd/ME-NF catalysts exhibited significantly improved electrocatalytic activity and durability compared with the commercial Pd/C catalysts.

Investigations In Electrochemical Thermodynamic And Kinetic Properties Of As-Cast And As-Quenched Cemg10Ni2 Hydrogen Storage Alloys, Feng Hu, Li-Rong Luo, Yong-Zhi Li, Ting-Ting Zhai, Xin Zhao, Yang-Huan Zhang

Journal of Electrochemistry

In order to improve the electrochemical hydrogen storage properties of CeMg₁₀Ni₂ alloy, the rapid quenching technology was used to prepare CeMg₁₀Ni₂ alloys with nano-crystalline and amorphous structure. The microstructures of as-cast and as-spinning sample were characterized by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The electrochemical hydrogen storage properties were investigated by an automatic galvanostatic charging/discharging, high rate discharging (HRD), electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization techniques. The results revealed that the as-cast alloy was composed of multiphase structures. The as-quenched alloys were made up of nano-crystalline and/or amorphous structures, and the …