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Scanning Probe And Spectroscopic Investigations Of Polarization-Driven Electronic Interactions At The Inorganic/Organic Interface Of 2d Materials, Nicholas Hight-Huf 2023 University of Massachusetts Amherst

Scanning Probe And Spectroscopic Investigations Of Polarization-Driven Electronic Interactions At The Inorganic/Organic Interface Of 2d Materials, Nicholas Hight-Huf

Doctoral Dissertations

My thesis focuses on understanding the changes in electronic properties of two-dimensional materials produced by surface interactions not limited to charge exchange. Recent work from our group demonstrated that both small molecules and polymers can function as effective charge dopants for monolayered 2D materials such as MoS2 and graphene, changing the Fermi energy by either donating or accepting electron density to/from the 2D material. Additionally, the underlying support material was found to play a significant role, where higher dielectric constant supports result in larger magnitude of Fermi energy shift of the 2D material because less of the dopant interaction …


Synthesis And Characterization Of New Azo Dyes Derived From Acyclovir And Sulfamethoxazole And Study Their Biological Activity, Abdul Rahman Y. Wahoud, Thanaa Shriteh, Ali Yousef, Mohammad Mazen Kondakji 2023 Hadhrahout University

Synthesis And Characterization Of New Azo Dyes Derived From Acyclovir And Sulfamethoxazole And Study Their Biological Activity, Abdul Rahman Y. Wahoud, Thanaa Shriteh, Ali Yousef, Mohammad Mazen Kondakji

Hadhramout University Journal of Natural & Applied Sciences

In this research, two new azo dyes, 9-(2-Hydroxy-ethoxymethyl)-2-(2-hydroxy5nitrophenylazo)-1,9-dihydro-purin-6-one and 4-(2-Hydroxy-napHthalen-1-ylazo)-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide, derived from Acyclovir and Sulfamethoxazole was synthesized. The first dye synthesis was started by diazation of acyclovir, then combined with 4-nitrophenol activated with potassium hydroxide 10%, yielding 80%, and its purity was verified by thin layer chromatography (TLC). The second dye synthesis was started by diazation of Sulfamethoxazole then combined with β-naphthol activated with potassium hydroxide 10%, yielding 87%, and its purity was verified by thin layer chromatography (TLC). The identity of the resulting pigments was determined based on spectroscopic methods such as infrared spectroscopy, proton nuclear magnetic resonance spectrum …


Minimal Auxiliary Basis Set Approach For The Electronic Excitation Spectra Of Organic Molecules, Zehao Zhou, Shane M. Parker 2023 Case Western Reserve University

Minimal Auxiliary Basis Set Approach For The Electronic Excitation Spectra Of Organic Molecules, Zehao Zhou, Shane M. Parker

Faculty Scholarship

We report a minimal auxiliary basis model for time-dependent density functional theory (TDDFT) with hybrid density functionals that can accurately reproduce excitation energies and absorption spectra from TDDFT while reducing cost by about \change{two} orders of magnitude. Our method, dubbed TDDFT-ris, employs the resolution-of-the-identity technique with just one $s$-type auxiliary basis function per atom for the linear response operator, where the Gaussian exponents are parametrized across the periodic table using %using tabulated atomic radii with a single global scaling factor. By tuning on a small test set, we determine a single functional-independent scale factor that balances errors in excitation energies …


In-Vial Detection Of Protein Denaturation Using Intrinsic Fluorescence Anisotropy, Krishnakumar Chullipalliyalil, Khaled ElKassas, Michael McAuliffe, Sonja Vucen, Abina Crean 2023 Centre for Advanced Photonics & Process Analysis, Munster Technological University Cork, T12P928, Ireland

In-Vial Detection Of Protein Denaturation Using Intrinsic Fluorescence Anisotropy, Krishnakumar Chullipalliyalil, Khaled Elkassas, Michael Mcauliffe, Sonja Vucen, Abina Crean

Cappa Publications

The conventional quality control techniques for identifying the denaturation of biopharmaceuticals includes sodium dodecyl sulfate-polyacrylamide gel electrophoresis for identifying fragmentation, ion exchange chromatography and isoelectric focusing for identifying deamidation, reverse-phase high-performance liquid chromatography (HPLC) for identifying oxidation, and size-exclusion HPLC for identifying aggregation. These stability assessments require essential processes that are destructive to the product tested. All these techniques are lab based and require sample removal from a sealed storage vial, which can breach the sterility. In this work, we investigate the heat- and surfactant-induced denaturation of an in-vial-stored model protein, bovine serum albumin (BSA), by analyzing its intrinsic fluorescence …


Translating Chemistry, Structure, And Processing To The Solid-State Morphology And Function Of Organic Semiconductors Through Computational Modeling And Simulations, Chamikara D. Karunasena 2023 University of Kentucky

Translating Chemistry, Structure, And Processing To The Solid-State Morphology And Function Of Organic Semiconductors Through Computational Modeling And Simulations, Chamikara D. Karunasena

Theses and Dissertations--Chemistry

The immense synthetic design space and material versatility have driven the exploration and development of organic semiconductors (OSC) over several decades. While many OSC designs focus on the chemistries of the molecular or polymer building blocks, a priori, multiscale control over the solid-state morphology is required for effective application of the active layer in a given technology. However, molecular assembly during solid-state formation is a complex function interconnecting the building block chemistry and the processing environment. Insufficient knowledge as to how these aspects engage, especially at the atomistic and molecular scales, has so far limited the ability to predict …


Outstanding Advantages, Current Drawbacks, And Significant Recent Developments In Mechanochemistry: A Perspective View, Silvina Pagola 2023 Old Dominion University

Outstanding Advantages, Current Drawbacks, And Significant Recent Developments In Mechanochemistry: A Perspective View, Silvina Pagola

Chemistry & Biochemistry Faculty Publications

Although known since antiquity, mechanochemistry has remained dormant for centuries. Nowadays, mechanochemistry is a flourishing research field at the simultaneous stages of gathering data and (often astonishing) observations, and scientific argumentation toward their analysis, for which the combination of interdisciplinary expertise is necessary. Mechanochemistry’s implementation as a synthetic method is constantly increasing, although it remains far from being fully exploited, or understood on the basis of fundamental principles. This review starts by describing many remarkable advantages of mechanochemical reactions, simplifying and “greening” chemistry in solutions. This description is followed by an overview of the current main weaknesses to be addressed …


Author Spotlight, The Editors 2022 Chinese Chemical Society | Xiamen University

Author Spotlight, The Editors

Journal of Electrochemistry

No abstract provided.


Author Spotlight, 2022 Chinese Chemical Society | Xiamen University

Author Spotlight

Journal of Electrochemistry

No abstract provided.


Preface: In Honor Of Professor Yu-Sheng Yang On The Occasion Of His 90th Birthday, 2022 Chinese Chemical Society | Xiamen University

Preface: In Honor Of Professor Yu-Sheng Yang On The Occasion Of His 90th Birthday

Journal of Electrochemistry

No abstract provided.


Preface To Special Issue On Water Electrolysis For Hydrogen Production, Li Li, Jin-Song Hu, Zi-Dong Wei 2022 1. School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044

Preface To Special Issue On Water Electrolysis For Hydrogen Production, Li Li, Jin-Song Hu, Zi-Dong Wei

Journal of Electrochemistry

No abstract provided.


Frontier Of Electrochemistry, Hong-Gang Liao, Zhang-Quan Peng, Wen-Bin Cai 2022 1. Department of Chemistry, Xiamen University, Xiamen, 3610005, China

Frontier Of Electrochemistry, Hong-Gang Liao, Zhang-Quan Peng, Wen-Bin Cai

Journal of Electrochemistry

No abstract provided.


Author Spotlight, 2022 Chinese Chemical Society | Xiamen University

Author Spotlight

Journal of Electrochemistry

No abstract provided.


Insight Into The Effects Of Cation Disorder And Surface Chemical Residues On The Initial Coulombic Efficiency Of Layered Oxide Cathode, Jin-Li Liu, Han-Feng Wu, Zhi-Bei Liu, Ying-Qiang Wu, Li Wang, Feng-Li Bei, Xiang-Ming He 2022 2. China National Quality Supervision Testing Center for Industrial Explosive Materials, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu P.R. China

Insight Into The Effects Of Cation Disorder And Surface Chemical Residues On The Initial Coulombic Efficiency Of Layered Oxide Cathode, Jin-Li Liu, Han-Feng Wu, Zhi-Bei Liu, Ying-Qiang Wu, Li Wang, Feng-Li Bei, Xiang-Ming He

Journal of Electrochemistry

Lithium layered oxide LiNi0.6Co0.2Mn0.2O2 (NCM622) is one of the most promising cathode materials in high-energy lithium-ion batteries for electric vehicles. However, one drawback for NCM622 is that its initial coulombic efficiency (ICE) is only about 87%, which is at least 6% lower than that of LiCoO2 or LiFePO4. In this work, we investigated the effects of surface chemical residues (e.g., LiOH and Li2CO3) and Li/Ni cation disorder resulted during the sintering on the ICE. We found that the ICE of the as-prepared samples could be boosted …


Application Of Numerical Simulation Method In Periodic Pulse Reverse Electroplating Through Hole, Yuan-Hang Zhang, Mao-Zhong An, Pei-Xia Yang, Jin-Qiu Zhang 2022 Chinese Chemical Society | Xiamen University

Application Of Numerical Simulation Method In Periodic Pulse Reverse Electroplating Through Hole, Yuan-Hang Zhang, Mao-Zhong An, Pei-Xia Yang, Jin-Qiu Zhang

Journal of Electrochemistry

The upgrade of the fifth generation (5G) communication technology increases the number of communication backplane layers and the aspect ratio of through holes on the board, making it more difficult to use traditional direct current deposition for interconnection. Direct current electrodeposition is more prone to uneven coating in the hole, resulting in poor contact between the coating and components, and open circuit. This has a serious impact on the stability of printed circuit board. The periodic pulse reverse plating method can significantly improve the uniformity of high aspect ratio through-hole plating and improve the production quality of through-hole plating through …


Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu 2022 1. Collaborative Innovation Center of Chemistry for Energy Material, Key Laboratory of Computational Physical Science (Ministry of Education), Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China

Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu

Journal of Electrochemistry

Theoretical simulations of electrocatalysis are vital for understanding the mechanism of the electrochemical process at the atomic level. It can help to reveal the in-situ structures of electrode surfaces and establish the microscopic mechanism of electrocatalysis, thereby solving the problems such as electrode oxidation and corrosion. However, there are still many problems in the theoretical electrochemical simulations, including the solvation effects, the electric double layer, and the structural transformation of electrodes. Here we review recent advances of theoretical methods in electrochemical modeling, in particular, the double reference approach, the periodic continuum solvation model based on the modified Poisson-Boltzmann …


Structural Degradation Of Ni-Rich Layered Oxide Cathode For Li-Ion Batteries, Jia-Yi Wang, Sheng-Nan Guo, Xin Wang, Lin Gu, Dong Su 2022 2. School of Information and Optoelectronic Science and Engineering & International Academy of Optoelectronics at Zhaoqing, South China Normal University, Guangzhou 510006, Guangdong, China

Structural Degradation Of Ni-Rich Layered Oxide Cathode For Li-Ion Batteries, Jia-Yi Wang, Sheng-Nan Guo, Xin Wang, Lin Gu, Dong Su

Journal of Electrochemistry

Nickel(Ni)-rich layered oxide has been regarded as one of the most important cathode materials for the lithium-ion batteries because of its low cost and high energy density. However, the concerns in safety and durability of this compound are still challenging for its further development. On this account, the in-depth understanding in the structural factors determining its capacity attenuation is essential. In this review, we summarize the recent advances on the degradation mechanisms of Ni-rich layered oxide cathode. Progresses in the structure evolution of Ni-rich oxide are carefully combed in terms of inner evolution, surface evolution, and the property under thermal …


Optimized Electrochemical Performance Of Si@C Prepared By Hydrothermal Reaction And Glucose Carbon Source, Si Chen, Song-Sheng Zheng, Lei-Ming Zheng, Ye-Han Zhang, Zhao-Lin Wang 2022 Chinese Chemical Society | Xiamen University

Optimized Electrochemical Performance Of Si@C Prepared By Hydrothermal Reaction And Glucose Carbon Source, Si Chen, Song-Sheng Zheng, Lei-Ming Zheng, Ye-Han Zhang, Zhao-Lin Wang

Journal of Electrochemistry

Silicon (Si) has been considered as the potential material for the next-generation lithium-ion batteries (LIBs) for its high capacity (4200 mAh·g-1, Li22Si5) and suitable working voltage (about 0.25 V vs. Li/Li+). However, the cycling stability and electrochemical performance of Si anode become significant challenges because of low intrinsic conductivity and huge volume variation (about 400%) during cycling processes. In addition, the repeated formation and destruction of surface solid electrolyte interphase (SEI) film will continuously consume the electrolyte and cause damage to LIBs. Carbon (C) materials, such as graphite, carbon spheres and tubes, have been widely applied …


Study And Improvement On Expansion Property Of Silicon Oxide, Wei-Chuan Qiao, Fang-Ru Li, Jin-Lin Xiao, Li-Juan Qu, Xiao Zhao, Meng Zhang, Chun-Lei Pang, Zi-Kun Li, Jian-Guo Ren, Xue-Qin He 2022 Chinese Chemical Society | Xiamen University

Study And Improvement On Expansion Property Of Silicon Oxide, Wei-Chuan Qiao, Fang-Ru Li, Jin-Lin Xiao, Li-Juan Qu, Xiao Zhao, Meng Zhang, Chun-Lei Pang, Zi-Kun Li, Jian-Guo Ren, Xue-Qin He

Journal of Electrochemistry

The silicon-based anode materials have the potential to meet the ever-increasing demand for energy density in lithium-ion batteries market owing to their high theoretical specific capacity. Unfortunately, their commercialization was hindered by the continuous volume expansion. Herein, the expansion characteristics and corresponding mechanism of the silicon oxide and graphite-silicon oxide composites were investigated by in-situ displacement detection systematically. The results showed that the expansion property was improved by material process modifications. During the de/lithiation processes of graphite, the expansion ratio in 30% ~ 50% SOC changed little because of the small interlayer spacing variation of the intercalated graphite. …


Microstructure Of Electrodeposited Copper Foil: Discussion On The Mechanism Model Of Three-Dimensional Electrocrystallization, Ren-Zhi Liu, Ping-Ling Xie, Chong Wang 2022 1. Wuhan Fengfan Electrochemical technology Co., Ltd., Wuhan 430000, Hubei, China

Microstructure Of Electrodeposited Copper Foil: Discussion On The Mechanism Model Of Three-Dimensional Electrocrystallization, Ren-Zhi Liu, Ping-Ling Xie, Chong Wang

Journal of Electrochemistry

The manufacturing of electrolytic copper foil has attracted more and more attention with the extensive applications of printed circuit board and lithium battery. The industrial scale is still extending. Compared with the developments of electroplating equipment and electroplating process, there is limited research on the mechanism of electrodeposition. This paper summarizes the manufacturing process of electrodeposited copper foil and analyzes the differences of various electroplating parameters in different electrodeposited copper technologies, and points out the important role of electrodeposition current density in the formation of copper foil. By showing and comparing the microstructures of different electrodeposited copper foils, the influences …


Surface Structure Engineering Of Feni-Based Pre-Catalyst For Oxygen Evolution Reaction: A Mini Review, Jia-Xin Li, Li-Gang Feng 2022 Chinese Chemical Society | Xiamen University

Surface Structure Engineering Of Feni-Based Pre-Catalyst For Oxygen Evolution Reaction: A Mini Review, Jia-Xin Li, Li-Gang Feng

Journal of Electrochemistry

Oxygen evolution reaction (OER) is a significant half-reaction for water splitting reaction, and attention is directed to the high-performance non-precious catalysts. Iron nickel (FeNi)-based material is considered as the most promising pre-catalyst, that will be transferred to the real active phase in the form of high valence state metal species. Even so, the catalytic performance is largely influenced by the structure and morphology of the FeNi pre-catalysts, and lots of work has been done to optimize and tune the structure and chemical environment of the FeNi- based pre-catalysts so as to increase the catalytic performance. Herein, based on our work, …


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