Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands,
2022
West Virginia University
Electronic Structure Of Early Transition Metal Complexes Supported By Pyridine Polypyrrolide Ligands, Dylan Connor Leary
Graduate Theses, Dissertations, and Problem Reports (ETD)
A thorough study of photoluminescent molecules involving the pyridine polypyrrole(ide) ligand platform has been conducted. A detailed analysis on speciation of the proligand H2(MesPDPPh) (H2MesPDPPh = 2,6-bis(5-mesityl-3-phenyl-1H-pyrrol-2-yl)-pyridine) and its dilithium salt Li2(MesPDPPh) revealed temperature- and solvent-dependent effects. These molecules, along with the hydrochloric acid adduct [H3(MesPDPPh)]Cl were found to exhibit short-lived photoluminescence in both tetrahydrofuran and benzene solution. These findings confirm the hypothesis that heavy-atom involvement is crucial for the favorable photophysical properties observed for the Zr(PDP)2 …
From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design,
2022
West Virginia University
From Evaluating The Performance Of Approximations In Density Functional Theory To A Machine Learning Design, Pedram Tavazohi
Graduate Theses, Dissertations, and Problem Reports (ETD)
Density-functional theory (DFT) has gained popularity because of its ability to predict the properties of a large group of materials a priori. Even though DFT is exact, there are inaccuracies introduced into the theory due to the approximations in the exchange-correlation (XC) functionals. Over the 50 years of its existence, scientists have tried to improve the design of the XC functionals. The errors introduced by these functionals are not consistent across all types of solid-state materials. In this project, a high throughput framework was utilized to compare the theoretical DFT predictions with the experimental results available in the Inorganic Crystal …
Novel Modes Of Synchronization And Extreme Events In Coupled Chemical Oscillators,
2022
West Virginia University
Novel Modes Of Synchronization And Extreme Events In Coupled Chemical Oscillators, David Allen Mersing
Graduate Theses, Dissertations, and Problem Reports (ETD)
We experimentally and computationally investigate dynamical behaviors in coupled chemical oscillators. These networks of chemical oscillators are created using catalytic Ru(bpy)32+ loaded cation exchange beads submerged in catalyst-free Belousov-Zhabotinsky (BZ) solutions. Various network structures are created by utilizing the photosensitive nature of the Ru(bpy) 32+ catalyst. The response of the oscillators due to light stimuli can be characterized by constructing a phase response curve (PRC). The PRC quantifies the excitatory and inhibitory responses of BZ oscillators due to applied light perturbations as a function of the oscillators' phase. Different initial concentrations of reactants in the BZ reaction …
Study Of Resonantly Stabilized Radicals In Combustion Environments,
2022
West Virginia University
Study Of Resonantly Stabilized Radicals In Combustion Environments, James H. Lee
Graduate Theses, Dissertations, and Problem Reports (ETD)
Resonantly stabilized radicals (RSRs) play an important role in combustion environments due to their high stability resulting from resonance. Many RSRs such as the propargyl, allyl, or benzyl radicals are precursors to the formation of polycyclic aromatic hydrocarbons (PAHs), which can aggregate to form soot. Due to their stability, these RSRs can accumulate in combustion environments in significant quantities. The primary way these radical species are consumed in flames or by reactions with other abundant radicals, by self-recombination of propargyl to form benzene, or in the form of other abundant radicals such as the hydroxyl radical. Experimentally determining the pathways …
Characterization Of The Ch Addition Product From Meta- And Ortho-Xylene + Ch Reaction And Direct Experimental Observation Of The Tetrabromine Cluster Br4 Using Synchrotron Photoionization Mass Spectrometry,
2021
The University of San Francisco
Characterization Of The Ch Addition Product From Meta- And Ortho-Xylene + Ch Reaction And Direct Experimental Observation Of The Tetrabromine Cluster Br4 Using Synchrotron Photoionization Mass Spectrometry, Rory R. Mcclish
Master's Theses
This thesis is centered on the use of a unique gas-phase spectroscopy technique to characterize products and elucidate reaction mechanisms. Experiments were carried out at the Chemical Dynamics Beamline 9.0.2 of the Advanced Light Source located at the Lawrence Berkeley National Laboratory in Berkeley, CA. Computational work was performed on the scientific supercomputer at USF to supplement experimental findings. Chapter 1 contextualizes the work spurred in response to the deleterious interactions of anthropogenic emissions on Earth’s climate. Chapter 2 describes the theoretical manipulations foundational to the experimental design and interpretation. Chapter 3 delves into the physical details of the experimental …
The Inhibition Activity Of Tert-Butylhydroquinone Towards Corrosion Of Aluminum, Copper And Stainless Steel In Biodiesel Blend B20 Alternative Fuel,
2021
Post Graduate Student, Faculty of Science, Beirut Arab University, Lebanon
The Inhibition Activity Of Tert-Butylhydroquinone Towards Corrosion Of Aluminum, Copper And Stainless Steel In Biodiesel Blend B20 Alternative Fuel, Chaza Joumaa, Ibtissam Saad, Ghassan Younes
BAU Journal - Science and Technology
Tert-butylhydroquinone (TBHQ) has been investigated as corrosion inhibitor for aluminum; copper and stainless steel in biodiesel blend B20 by using electrochemical impedance spectroscopy (EIS) method. The results showed that the inhibition efficiency increases with an increase in the concentration of TBHQ but decreases with increasing temperature from 30℃ to 60℃. A maximum inhibition efficiency of about 61.52% for aluminum was recorded for THBQ in biodiesel blend B20 at temperature 30℃ and at a concentration of 4x10-6 M which is the lowest concentration used compared to the concentrations of TBHQ used for the other metals (copper and stainless steel). Theoretical …
Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study,
2021
Department of Pharmacy, Faculty of Mathematics and Natural Sciences, Universitas Islam Bandung, Bandung 40116, Indonesia
Self-Assembly Of Black Cumin Oil-Based Nanoemulsion On Various Surfactants: A Molecular Dynamics Study, Aulia Fikri Hidayat, Taufik Muhammad Fakih
Makara Journal of Science
Black cumin is commonly used as traditional medicine due to its wide range of pharmacological potential. Black cumin oil (BCO) was often prepared as nanoemulsion to improve its solubility, stability, and bioavailability. This study was conducted to investigate the molecular behavior as well as structural evolution of BCO-surfactant systems during self-assembly micellization using molecular dynamics (MD) simulations. Several BCO constituents and variations of surfactants were employed to model BCO-surfactant systems. 50 ns of MD simulations were performed to elucidate their evolution of structures and physicochemical properties during formation. Results showed that BCO-tween20 and BCO-lecithin were able to form spherical-shaped micelles …
Study On The Uniformity Of Microgrooves In Through-Mask Electrochemical Micromachining With Moving Cathode,
2021
1. Key laboratory for Precision and Non-traditional Machining Technology of the Ministry of Education, Dalian University of Technology, Dalian 116024, Liaoning, China;2. Key Laboratory for Micro/Nano Technology and System of Liaoning Province, Dalian University of Technology, Dalian 116024, Liaoning, China;
Study On The Uniformity Of Microgrooves In Through-Mask Electrochemical Micromachining With Moving Cathode, Li-Qun Du, Yi-Kui Wen, Fa-Long Guan, Ke Zhai, Zuo-Yan Ye, Chao Wang
Journal of Electrochemistry
As a typical surface texture, microgrooves have broad prospects in the fields of mechanical engineering, bio-medicine, new energy and efficient heat dissipation of electronic products. Through-mask electrochemical micromachining (TMEMM) is widely used in the fabrication of micro-structures because of high processing efficiency and no residual stress. However, due to the edge effect of current distribution, there is often a serious dimension discrepancy problem in electrochemical machining of micro-structures. In order to weaken the influence of edge effect on the uniformity of microgrooves, the method that TMEMM with a moving cathode is presented. The current distribution in the electrochemical machining is …
Nitrogen-Sulfur Co-Doped Porous Carbon Preparation And Its Application In Lithium-Sulfur Batteries,
2021
1. School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou 730050, Gansu, China;
Nitrogen-Sulfur Co-Doped Porous Carbon Preparation And Its Application In Lithium-Sulfur Batteries, Gui-Xiang Zhao, Wail Hafiz Zaki Ahmed, Fu-Liang Zhu
Journal of Electrochemistry
In recent years, lithium-sulfur (Li-S) batteries have been considered as a promising candidate for the next generation of energy storage system due to their ultrahigh theoretical capacity (1675 mAh·g-1) and energy density (2600 Wh·kg-1). However, the practical application of Li-S batteries is seriously limited by their insulating nature of sulfur, the shuttle effect of polysulfides (LiPSs), and volume expansion during charging and discharging. To overcome those disadvantages, one of the commonly methods is to infiltrate sulfur into porous conductive carbon framework, such as porous carbon, hollow carbon spheres, graphene, carbon nanotubes and some composites of the …
Photoelectrochemical Sensing Based On Zr-Mofs For Homocysteine Detection,
2021
1. School of Chemistry and Chemical Engineering, Jinzhong University, Jinzhong, 030600, Shanxi, China;2. Institute of Environmental Science and School of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, Shanxi, China;
Photoelectrochemical Sensing Based On Zr-Mofs For Homocysteine Detection, Wen-Xia Dong, Guang-Ming Wen, Bin Liu, Zhong-Ping Li
Journal of Electrochemistry
Due to the independent form of the light source and detection system, photoelectrochemical (PEC) sensor has the advantages of low background, high sensitivity and simple operation. So far, PEC systems have been widely used in the fields including the actual detection of metal ions, biological antibodies or antigens in environmental pollutants. When the photosensitive material is irradiated by a light source with an energy being equal to or greater than its band gap, electrons (e-) transition occurs from the valence band to the conduction band, leaving a hole (h+), at the same time, the generated electron-hole …
Structure Analysis Of Pemfc Cathode Catalyst Layer,
2021
Fuel Cell Institute, School of Mechanical and Power Engineering, Shanghai Jiaotong University, Shanghai 200240, China;
Structure Analysis Of Pemfc Cathode Catalyst Layer, Rui-Qing Wang, Sheng Sui
Journal of Electrochemistry
The sluggish oxygen reduction reaction (ORR) on the cathode of the proton exchange membrane fuel cell (PEMFC) has always been one of the key factors limiting its commercialization. The optimization of the cathode catalytic layer structure plays an important role in improving fuel cell performance and reducing production costs. In this paper, two different catalysts (platinum nanoparticles (Pt-NPs) and platinum nanowires (Pt-NWs)) were prepared by using catalyst coated substrate (CCS) method. By constructing a double-layer catalytic layer structure, we analyzed the effect of different catalytic layer structures by performing a single cell test. The results showed that the dense platinum …
Cyclic Voltammetric Simulations On Batteries With Porous Electrodes,
2021
Materials Genome Institute, Shanghai University, Shanghai 200444, China;
Cyclic Voltammetric Simulations On Batteries With Porous Electrodes, Xue-Fan Cai, Sheng Sun
Journal of Electrochemistry
Lithium-ion batteries (LIBs) are among the most widely used energy storage devices. Whole-cell modeling and simulations of LIBs can optimize the design of batteries with lower costs and higher speeds. The Pseudo-Two-Dimensional (P2D) electrochemical model is among the most famous whole-cell models and widely applied in LIB simulations. P2D model consists of a series of kinetic equations to model Li+/Li diffusion in working/counter electrodes and electrolytes, which are filled in the porous electrodes and separator, and reactions at the interface of electrolyte and active particles. The traditional applications of P2D model, however, are limited to the cases where …
Effect Of Aluminum Alloy Surface Modification On Adhesion Of The Modified Polyurethane Coating And Its Corrosion Protective Performance,
2021
1. State Key Laboratory for Physical Chemistry of Solid Surfaces, Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen 361005, Fujian, China;
Effect Of Aluminum Alloy Surface Modification On Adhesion Of The Modified Polyurethane Coating And Its Corrosion Protective Performance, Xian-Yin Kuang, Shao-Qiang Jin, Yan-Hui Cao, Yan-Mei Zhang, Shi-Gang Dong, Long-Hui Zhu, Li-Wen Lin, Chang-Jian Lin
Journal of Electrochemistry
The ordinary organic coatings on aluminum alloy usually encounter a problem of low adhesion to the substrate, which results in destruction and failure of the long-term protective performance of the anticorrosion systems. The surface modification of aluminum alloy is able to enhance the adhesion of organic coating on aluminum alloys, and to improve their protective performance. In this work, a combined surface modification of anodic oxidation and mussel adhesion protein/CeO2/3-aminopropyltriethoxysilane composite film (MCA) was developed on the aluminum alloy. The adhesion of modified polyurethane coated on the treated aluminum alloy and its corrosion protective performance were evaluated comprehensively …
Functional Sulfate Electrolytes Enable The Enhanced Cycling Stability Of Nati2(Po4)3/C Anode Material For Aqueous Sodium-Ion Batteries,
2021
College of Chemistry & Chemical Engineering and Resource Utilization, Northeast Forestry University, Harbin 150040, Heilongjiang, China;
Functional Sulfate Electrolytes Enable The Enhanced Cycling Stability Of Nati2(Po4)3/C Anode Material For Aqueous Sodium-Ion Batteries, Shu-Jin Li, Zhi-Kang Cao, Wen-Kai Wang, Xiao-Han Zhang, Xing-De Xiang
Journal of Electrochemistry
Aqueous sodium-ion batteries show promising application in fields of large-scale storage of intermittent renewable energies owing to the earth-abundant sodium resources and incombustible aqueous electrolytes. Primary factors determining whether they can be commercially utilized are low cost and long lifetime. Among current electrode materials, NASICON-type NaTi2(PO4)3 arouses wide interests as an anode material for aqueous sodium-ion batteries as it offers a high specific capacity, fast Na-transport ability and reasonable working potential, however, suffering from insufficient cycling performance caused by severe dissolution of active materials in traditional aqueous electrolytes. In this work, a functional sulfate electrolyte …
Influence Of Heat Treatment Time On Cathode Material Cr8O21 For Lithium Battery,
2021
1. Guizhou Meiling Power Sources Co. Ltd, State Key Laboratory of Advanced Chemical Power Sources,Zunyi 563003, Guizhou, China;
Influence Of Heat Treatment Time On Cathode Material Cr8O21 For Lithium Battery, Jiu-Kang Teng, Qing-Jie Wang, Liang Zhang, Hong-Mei Zhang, Xiao-Tao Chen, Peng Zhang, Jin-Bao Zhao
Journal of Electrochemistry
Chromium oxide (Cr8O21) cathode material for lithium batteries was synthesized by thermal decomposition of chromium trioxide (CrO3) at high temperature. The electrochemical properties of chromium oxide depended on the time and temperature during the heat treatment. Pure phase chromium oxide was prepared, and the effects of heat treatment time on the structures and electrochemical properties of Cr8O21 were systematically studied. The first discharge mechanism of chromium oxide in lithium batteries was explored, and the results were similar to that in lithium-sulfur batteries. The crystal phases and electrochemical properties of the prepared …
Effect Of Glycol Based Coolant Pollution On Pem Fuel Cells Stack And Recovery Measures,
2021
Shanghai Shenli Technology Co., Ltd., Shanghai 201401, China;
Effect Of Glycol Based Coolant Pollution On Pem Fuel Cells Stack And Recovery Measures, Cong-Yi Zhu, Xiao-Hui Li, Quan-Quan Gan
Journal of Electrochemistry
As the heat conduction medium of fuel cell cooling system, coolant is very important for the thermal management of fuel cell stack. In practical application, coolant leakage into the stack often occurs. Due to the randomness of fault location of components, the location of coolant leakage is uncertain, which may occur on the cathode side or anode side of some or all single cells. The main effects of coolant pollution on fuel cell stack are as follows: the output of open circuit voltage decreases sharply, the consistency of single cells voltage decreases and so on, which seriously affects the normal …
Formation And Morphological Evolution Of Nanoporous Anodized Iron Oxide Films,
2021
School of Materials Science and Engineering, Dalian University of Technology, Dalian 116024, Liaoning, China;
Formation And Morphological Evolution Of Nanoporous Anodized Iron Oxide Films, Jin-Wei Cao, Nan Gao, Zhao-Qing Gao, Chen Wang, Sheng-Yan Shang, Yun-Peng Wang, Hai-Tao Ma
Journal of Electrochemistry
The preparation of iron oxide films with nanoporous structure by anodization has attracted much attention for its potential applications. However, the formation mechanism of porous structure during anodization is still unclear. In this paper, the composition of anodic current during the formation of nanoporous anodized iron oxide film was analyzed in combination with the current density-potential response (I-V curve) and the derivation of Faraday’s law. The results showed that the anodic current consisted of an ionic current (leading to the migration of ions to form oxide) and an electronic current (leading to the oxygen evolution), and the …
Copper Nanoparticles In-Situ Anchored On Nitrogen-Doped Carbon For High-Efficiency Oxygen Reduction Reaction Electrocatalyst,
2021
1. Key Laboratory of Green Chemical Process of Xinjiang Corps, College of Chemistry and Chemical Engineering, Shihezi University, Shihezi 832003, Xinjiang, China;
Copper Nanoparticles In-Situ Anchored On Nitrogen-Doped Carbon For High-Efficiency Oxygen Reduction Reaction Electrocatalyst, Hui-Fang Yuan, Yue Zhang, Xing-Wu Zhai, Li-Bing Hu, Gui-Xian Ge, Gang Wang, Feng Yu, Bin Dai
Journal of Electrochemistry
Compared with noble metal platinum (Pt)-based catalysts, inexpensive non-noble metal electrocatalysts have attracted extensive attention for oxygen reduction reaction (ORR). Herein, chitosan as a kind of biomass resource rich in nitrogen and carbon was used to prepare nitrogen-doped carbon (N-C) and N-C in-situ anchored by copper nanoparticles (Cu/N-C). The as-obtained N-C and Cu/N-C nanoparticles were successfully used as non-noble eletrocatalysts tested for ORR. Compared with the N-C, the Cu/N-C showed the high surface area of 607.3 m 2·g-1 with the mean pore size of 2.5 nm and the pore volume of 0.40 cm3·g-1 …
A Nanoscale Shape-Discovery Framework Supporting Systematic Investigations Of Shape-Dependent Biological Effects And Immunomodulation,
2021
University College Dublin
A Nanoscale Shape-Discovery Framework Supporting Systematic Investigations Of Shape-Dependent Biological Effects And Immunomodulation, Wei Zhang, Hender Lopez, Luca Boselli, Paolo Bigini, André Perez-Potti, Zengchun Xie, Valentina Castagnola, Qi Cai, Camila P. Silveira, Joao M. De Araujo, Laura Talamini, Nicolò Panini, Giuseppe Ristagno, Martina B. Violatto, Stéphanie Devineau, Marco P. Monopoli, Mario Salmona, Valeria A. Giannone, Sandra Lara, Kenneth A. Dawson, Yan Yan
Articles
Since it is now possible to make, in a controlled fashion, an almost unlimited variety of nanostructure shapes, it is of increasing interest to understand the forms of biological control that nanoscale shape allows. However, a priori rational investigation of such a vast universe of shapes appears to present intractable fundamental and practical challenges. This has limited the useful systematic investigation of their biological interactions and the development of innovative nanoscale shape-dependent therapies. Here, we introduce a concept of biologically relevant inductive nanoscale shape discovery and evaluation that is ideally suited to, and will ultimately become, a vehicle for machine …
Splashing Of Large Helium Nanodroplets Upon Surface Collisions,
2021
University of Innsbruck
Splashing Of Large Helium Nanodroplets Upon Surface Collisions, Paul Martini, Simon Albertini, Felix Laimer, Miriam Meyer, Michael Gatchell, Olof E. Echt, Fabio Zappa, Paul Scheier
Faculty Publications
In the present work we observe that helium nanodroplets colliding with surfaces can exhibit splashing in a way that is analogous to classical liquids. We use transmission electron microscopy and mass spectrometry to demonstrate that neutral and ionic dopants embedded in the droplets are efficiently backscattered in such events. High abundances of weakly bound He-tagged ions of both polarities indicate a gentle extraction mechanism of these ions from the droplets upon collision with a solid surface. This backscattering process is observed for dopant particles with masses up to 400 kilodaltons, indicating an unexpected mechanism that effectively lowers deposition rates of …
