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- Journal of Electrochemistry (66)
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Articles 31 - 60 of 82
Full-Text Articles in Computational Chemistry
The Adviser Of Journal Of Electrochemistry Professor Christian Amatore Received The Chinese Government Friendship Award, Editorial Office Of J.Electrochem.
The Adviser Of Journal Of Electrochemistry Professor Christian Amatore Received The Chinese Government Friendship Award, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Zhong-Qun Tian, Academician And Honorary Member Of Electrochemistry Committee Chinese Chemical Society, Achieved "Raman Lifetime Award", Editorial Office Of J.Electrochem.
Zhong-Qun Tian, Academician And Honorary Member Of Electrochemistry Committee Chinese Chemical Society, Achieved "Raman Lifetime Award", Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Optimization Of Channel Structure Of Alkaline Water Electrolyzer By Using An Expanded Mesh As A Bipolar Plate, Hai-Yan Xiong, Zhen-Xiao Zhu, Xin Gao, Chen-Ming Fan, Hui-Bao Luan, Bing Li
Optimization Of Channel Structure Of Alkaline Water Electrolyzer By Using An Expanded Mesh As A Bipolar Plate, Hai-Yan Xiong, Zhen-Xiao Zhu, Xin Gao, Chen-Ming Fan, Hui-Bao Luan, Bing Li
Journal of Electrochemistry
Alkaline water electrolysis (AWE) is the most mature technology for hydrogen production by water electrolysis. Alkaline water electrolyzer consists of multiple electrolysis cells, and a single cell consists of a diaphragm, electrodes, bipolar plates and end plates, etc. The existing industrial bipolar plate channel is concave-convex structure, which is manufactured by complicated and high-cost mold punching. This structure still results in uneven electrolyte flow and low current density in the electrolytic cell, further increasing in energy consumption and cost of AWE. Thereby, in this article, the electrochemical and flow model is firstly constructed, based on the existing industrial concave and …
Aging Characteristics Of Lithium-Ion Battery Under Fast Charging Based On Electrochemical-Thermal-Mechanical Coupling Model, Dong-Xu Zuo, Pei-Chao Li
Aging Characteristics Of Lithium-Ion Battery Under Fast Charging Based On Electrochemical-Thermal-Mechanical Coupling Model, Dong-Xu Zuo, Pei-Chao Li
Journal of Electrochemistry
The aging characteristics of lithium-ion battery (LIB) under fast charging is investigated based on an electrochemical-thermal-mechanical (ETM) coupling model. Firstly, the ETM coupling model is established by COMSOL Multiphysics. Subsequently, a long cycle test was conducted to explore the aging characteristics of LIB. Specifically, the effects of charging (C) rate and cycle number on battery aging are analyzed in terms of nonuniform distribution of solid electrolyte interface (SEI), SEI formation, thermal stability and stress characteristics. The results indicate that the increases in C rate and cycling led to an increase in the degree of nonuniform distribution of SEI, and thus …
Rate Law For Photoelectrochemical Water Splitting Over Cuo, Bo-Yuan Gao, Wen-Hua Leng
Rate Law For Photoelectrochemical Water Splitting Over Cuo, Bo-Yuan Gao, Wen-Hua Leng
Journal of Electrochemistry
Photocatalytic splitting of water over p-type semiconductors is a promising strategy for production of hydrogen. However, the determination of rate law is rarely reported. To this purpose, copper oxide (CuO) is selected as a model photocathode in this study, and the photogenerated surface charge density, interfacial charge transfer rate constant and their relation to the water reduction rate (in terms of photocurrent) were investigated by a combination of (photo)electrochemical techniques. The results showed that the charge transfer rate constant is exponential-dependent on the surface charge density, and that the photocurrent equals to the product of the charge transfer rate constant …
Winning Works From Journal Of Electrochemistry: The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Journal Papers, Editorial Office Of J.Electrochem.
Winning Works From Journal Of Electrochemistry: The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Journal Papers, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Winning Results Of The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Papers, Editorial Office Of J.Electrochem.
Winning Results Of The 2Nd Xiamen University Short Video Abstract Contest For Science And Technology Papers, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
2024 "Electrochemical Research Paradigms" Summer School Successfully Held, Editorial Office Of J.Electrochem.
2024 "Electrochemical Research Paradigms" Summer School Successfully Held, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
2024 World Fuel Cell Conference Held In Ningbo, Zhejiang, Editorial Office Of J.Electrochem.
2024 World Fuel Cell Conference Held In Ningbo, Zhejiang, Editorial Office Of J.Electrochem.
Journal of Electrochemistry
No abstract provided.
Upcoming Meeting-The 1St Young Investigator Symposium On Electrosynthesis, Chinese Chemical Society, Chinese Society Of Electrochemistry (Cse)
Upcoming Meeting-The 1St Young Investigator Symposium On Electrosynthesis, Chinese Chemical Society, Chinese Society Of Electrochemistry (Cse)
Journal of Electrochemistry
No abstract provided.
Secondary Electron Yield Of Metals, Alloys, And Metal Oxides From First Principles Based Monte Carlo Simulations, Raul E. Gutierrez
Secondary Electron Yield Of Metals, Alloys, And Metal Oxides From First Principles Based Monte Carlo Simulations, Raul E. Gutierrez
Electrical and Computer Engineering ETDs
Density Functional Theory (DFT) based Monte Carlo (MC) simulations of the Sec-
ondary Electron Yield (SEY) of metals, alloys, and metal oxides are performed to
find material properties that could help reduce or influence the multipactor effect.
In order to accurately model the SEY of materials, knowledge of the frequency- and
momentum-dependent Energy Loss Function (qDepELF) is required. The qDepELF
is difficult to determine from experiment; however, it can be calculated from first
principles. The DFT-MC approach for simulating the secondary electron genera-
tion, propagation, and emission processes is described herein. Material properties,
which are calculated using DFT and used …
Data-Driven Viewpoint For Developing Next-Generation Mg-Ion Solid-State Electrolytes, Fang-Ling Yang, Ryuhei Sato, Eric Jian-Feng Cheng, Kazuaki Kisu, Qian Wang, Xue Jia, Shin-Ichi Orimo, Hao Li
Data-Driven Viewpoint For Developing Next-Generation Mg-Ion Solid-State Electrolytes, Fang-Ling Yang, Ryuhei Sato, Eric Jian-Feng Cheng, Kazuaki Kisu, Qian Wang, Xue Jia, Shin-Ichi Orimo, Hao Li
Journal of Electrochemistry
Magnesium (Mg) is a promising alternative to lithium (Li) in solid-state batteries due to its abundance and high theoretical volumetric capacity. However, the sluggish Mg-ion conduction in the lattice of solid-state electrolytes (SSEs) is one of the key challenges that hamper the development of Mg-ion solid-state batteries. Though various Mg-ion SSEs have been reported in recent years, key insights are hard to be derived from a single literature report. Besides, the structure-performance relationships of Mg-ion SSEs need to be further unraveled to provide a more precise design guideline for SSEs. In this Viewpoints article, we analyze the structural characteristics of …
First Announcement Of 76th Annual Meeting Of The International Society Of Electrochemistry, International Society Of Electrochemistry (Ise)
First Announcement Of 76th Annual Meeting Of The International Society Of Electrochemistry, International Society Of Electrochemistry (Ise)
Journal of Electrochemistry
No abstract provided.
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Predicting Rheology Of Uv-Curable Nanoparticle Ink Components And Compositions For Inkjet Additive Manufacturing, Cameron D. Lutz
Master's Theses
Inkjet additive manufacturing is the next step toward ubiquitous manufacturing by enabling multi-material printing that can exhibit various mechanical, electronic, and thermal properties. These characteristics are realized in the careful formulation of the inks and their functional materials, but there are many constraints that need to be satisfied to allow optimal jetting performance and build quality when used in an inkjet 3-D printer. Previous research has addressed the desirable rheology characteristics to enable stable drop formation and how the metallic nanoparticles affect the viscosity of inks. The contending goals of increasing nanoparticle-loading to improve material deposition rates while trying to …
Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng
Automated Workflow For Redox Potentials And Acidity Constants Calculations From Machine Learning Molecular Dynamics, Feng Wang, Jun Cheng
Journal of Electrochemistry
Redox potentials and acidity constants are key properties for evaluating the performance of energy materials. To achieve computational design of new generation of energy materials with higher performances, computing redox potentials and acidity constants with computational chemistry have attracted lots of attention. However, many works are done by using implicit solvation models, which is difficult to be applied to complex solvation environments due to hard parameterization. Recently, ab initio molecular dynamics (AIMD) has been applied to investigate real electrolytes with complex solvation. Furthermore, AIMD based free energy calculation methods have been established to calculate these physical chemical properties accurately. However, …
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang
Joint Time-Frequency Analysis: Taking Charge Penetration Depth And Current Spatial Distribution In The Single Pore As An Example, Nan Wang, Qiu-An Huang, Wei-Heng Li, Yu-Xuan Bai, Jiu-Jun Zhang
Journal of Electrochemistry
In recent years, joint time-frequency analysis has once again become a research hotspot. Supercapacitors have high power density and long service life, however, in order to balance between power density and energy density, two key factors need to be considered: (i) the specific surface area of the porous matrix; (ii) the electrolyte accessibility to the intra-pore space of porous carbon matrix. Electrochemical impedance spectra are extensively used to investigate charge penetration ratio and charge storage mechanism in the porous electrode for capacitance energy storage. Furthermore, similar results could be obtained by different methods such as stable-state analysis in the frequency …
Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave
Rational Design Of Peptide-Based Materials Informed By Multiscale Molecular Dynamics Simulations, Dhwanit Rahul Dave
Dissertations, Theses, and Capstone Projects
The challenge of establishing a sustainable and circular economy for materials in medicine and technology necessitates bioinspired design. Nature's intricate machinery, forged through evolution, relies on a finite set of biomolecular building blocks with through-bond and through-space interactions. Repurposing these molecular building blocks requires a seamless integration of computational modeling, design, and experimental validation. The tools and concepts developed in this thesis pioneer new directions in peptide-materials design, grounded in fundamental principles of physical chemistry. We present a synergistic approach that integrates experimental designs and computational methods, specifically molecular dynamics simulations, to gain in-depth molecular insights crucial for advancing the …
Corrosion Inhibitors: Mitigating The Degradation Of Rebar, Jake R. Hughes
Corrosion Inhibitors: Mitigating The Degradation Of Rebar, Jake R. Hughes
Williams Honors College, Honors Research Projects
Our conjecture was twofold: first, that two compounds historically used as food preservatives could act as environmentally friendly inhibitors against rebar corrosion, and second, that molecular properties have a quantifiable influence on inhibition efficiency (%IE). To evaluate the two compounds, cyclic potentiodynamic polarization was used to determine corrosion current density (icorr) and %IE. The “green” inhibitor candidates included sodium metabisulfite and ascorbic acid, which yielded maximum %IE values of -123900% and 91%, respectively. Results indicated that sodium metabisulfite is not a suitable inhibitor, while ascorbic acid showed potential to extend reinforced concrete’s design life without posing health or …
Charge-Dependence Of Dissolution/Deposition Energy Barrier On Cu(111) Electrode Surface By Multiscale Simulations, Hang Qiao, Yong Zhu, Sheng Sun, Tong-Yi Zhang
Charge-Dependence Of Dissolution/Deposition Energy Barrier On Cu(111) Electrode Surface By Multiscale Simulations, Hang Qiao, Yong Zhu, Sheng Sun, Tong-Yi Zhang
Journal of Electrochemistry
Behaviors of electrified interface under different applied potentials/charges play the central role in electroplating process and electrochemical corrosion. The mechanism, however, is unclear yet for a surface atom dissolving/depositing from/on an electrode surface under an applied potential. The energy barrier along the reaction path is the key variable. The present work conductes hybrid first-principle/hybrid calculations to study the direct and indirect dissolution/deposition of a Cu atom on perfect/stepped Cu(111) planar electrodes in an electrolyte under different excess charges. Energy profiles present a linear relationship between the energies of the initial/final state and the activation state of different reaction paths under …
Optimizing Mn-Al Permanent Magnet Performance Through Control Of The Phase Transformation, Ternary Element Addition, And Advanced Processing, Thomas R. Keller
Optimizing Mn-Al Permanent Magnet Performance Through Control Of The Phase Transformation, Ternary Element Addition, And Advanced Processing, Thomas R. Keller
Dartmouth College Ph.D Dissertations
The growing need for electrical power in machines and vehicles brings with it a growing need for critical materials. The current high-performance permanent magnets (PMs) based on rare-earth (RE) elements Nd and Sm cannot escape the problem of raw material cost, geographic scarcity in the earth’s crust, and lack of circular global supply chains. This poses a problem of industrial ecology: can PMs be made from inexpensive, more abundant materials while still meeting sufficient performance criteria? PMs based on the magnetic τ phase of Mn-Al offer a possible alternative to REPMs. However, years of innovation have not yet achieved real-world …
Data-Driven 2d Materials Discovery For Next-Generation Electronics, Zeyu Zhang
Data-Driven 2d Materials Discovery For Next-Generation Electronics, Zeyu Zhang
Dissertations
The development of material discovery and design has lasted centuries in human history. After the concept of modern chemistry and material science was established, the strategy of material discovery relies on the experiments. Such a strategy becomes expensive and time-consuming with the increasing number of materials nowadays. Therefore, a novel strategy that is faster and more comprehensive is urgently needed. In this dissertation, an experiment-guided material discovery strategy is developed and explained using metal-organic frameworks (MOFs) as instances. The advent of 7r-stacked layered MOFs, which offer electrical conductivity on top of permanent porosity and high surface area, opened up new …
Exploration And Synthesis Of Half-Heusler And Disordered Ternary Intermetallic Single Crystals, Md Fahel Bin Noor
Exploration And Synthesis Of Half-Heusler And Disordered Ternary Intermetallic Single Crystals, Md Fahel Bin Noor
Graduate Theses/Dissertations
Due to their distinct physical and chemical characteristics, half-Heusler compounds are intermetallic materials that have undergone substantial research. The general formula for these compounds is XYZ, where X and Y are transition metals and Z is a p-block element. Thermoelectricity is among the half-Heusler compounds' most exciting potential uses, but additional possible applications include spintronics, magnetic refrigeration, and superconductivity, among others. Recently, half-Heuslers (and Heuslers) have emerged as candidates for catalysts for hydrogenation. The CoNbSn half-Heusler compound, as well as another unique intermetallic ternary compound, the disordered Mn4-xCrxAl11, were successfully grown as single crystals …
Molecular Dynamics Modeling Of Polymers For Aerospace Composites, Swapnil Sambhaji Bamane
Molecular Dynamics Modeling Of Polymers For Aerospace Composites, Swapnil Sambhaji Bamane
Dissertations, Master's Theses and Master's Reports
Polymer matrix composite materials are widely used as structural materials in aerospace and aeronautical vehicles. Resin/reinforcement wetting and the effect of polymerization on the thermo-mechanical properties of the resin are key parameters in the manufacturing of aerospace composite materials. Determining the contact angle between combinations of liquid resin and reinforcement surfaces is a common method for quantifying wettability. It is challenging to determine contact angle values experimentally of high-performance resins on CNT materials such as CNT, graphene, bundles or yarns, and BNNT surfaces. It is also experimentally difficult to determine the effect of polymerization reaction on material properties of a …
Design Of Multi-Principal Element Materials Using A Combination Of First-Principles Calculations And Machine Learning, Zhaohan Zhang
Design Of Multi-Principal Element Materials Using A Combination Of First-Principles Calculations And Machine Learning, Zhaohan Zhang
McKelvey School of Engineering Graduate Student Theses & Dissertations
Multiple-principal element materials, including alloys (MPEAs), oxides and other compounds combine several elements on a sub-lattice, which increases the configurational entropy and contributes to their thermodynamic stability. The vast combinatorial design space of multi-principal element materials gives rise to diverse microstructures and unprecedent combination of properties. It also poses a challenge—how to rapidly screen MPEAs with stability and properties for targeted applications. Furthermore, fundamental composition-structure-property relationships in MPEAs are currently missing. In this dissertation, I have used MPEAs as a representative system and investigated the role of chemical composition on their phase-stability and mechanical properties. With a combination of first-principles …
Open-Source Workflows For Reproducible Molecular Simulation, Jenny W. Fothergill
Open-Source Workflows For Reproducible Molecular Simulation, Jenny W. Fothergill
Boise State University Theses and Dissertations
We apply molecular simulation to predict the equilibrium structure of organic molecular aggregates and how these structures determine material properties, with a focus on software engineering practices for ensuring correctness. Because simulations are implemented in software, there is potential for authentic scientific reproducibility in such work: An entire experimental apparatus (codebase) can be given to another investigator who should be able to use the same processes to find the same answers. Yet in practice, there are many barriers which stand in the way of reproducible molecular simulations that we address through automation, generalization, and software packaging. Collaboration on and application …
Evaluation Of The Energetic Factors In Crystalline Pharmaceuticals Using Solid-State Density Functional Theory And Low-Frequency Vibrational Spectroscopy, Margaret P. Davis
Evaluation Of The Energetic Factors In Crystalline Pharmaceuticals Using Solid-State Density Functional Theory And Low-Frequency Vibrational Spectroscopy, Margaret P. Davis
Dissertations - ALL
Due to the importance of maintaining stable and effective pharmaceutical solid doses, it is critical to study the variety of solid forms that active pharmaceutical ingredients can adopt including polymorphs, hydrates, and cocrystals. In this work, low-frequency vibrational spectroscopies and rigorous quantum mechanical simulations are combined to provide a new technique for characterizing and investigating pharmaceutically relevant polymorphs, hydrates, and cocrystals as well as a series of model cocrystals. Low-frequency spectra in the sub-200 cm-1 range provide not only unique and characteristic spectra for all of the systems explored here but, along with X-ray structural parameters, they offer a way …
Multi-Scale Simulation Revealing The Decomposition Mechanism Of Electrolyte On Lithium Metal Electrode, Yan-Yan Zhang, Yue Liu, Yi-Ming Lu, Pei-Ping Yu, Wen-Xuan Du, Bing-Yun Ma, Miao Xie, Hao Yang, Tao Cheng
Multi-Scale Simulation Revealing The Decomposition Mechanism Of Electrolyte On Lithium Metal Electrode, Yan-Yan Zhang, Yue Liu, Yi-Ming Lu, Pei-Ping Yu, Wen-Xuan Du, Bing-Yun Ma, Miao Xie, Hao Yang, Tao Cheng
Journal of Electrochemistry
Lithium metal is considered as an ideal anode material for next-generation high energy density batteries with its high specific capacity and low electrode potential. However, the high activity of lithium metal can lead to a series of safety issues. For example, lithium metal will continuously react chemically with the electrolyte, forming unstable the solid electrolyte (SEI) films. In addition, lithium dendrites can be formed during cycling, which can puncture the SEI film and cause short circuits in the battery. These drawbacks greatly hinder the commercial application of lithium metal. To solve the above problems, it is important to understand the …
Recent Advances In Electrochemical Kinetics Simulations And Their Applications In Pt-Based Fuel Cells, Ji-Li Li, Ye-Fei Li, Zhi-Pan Liu
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 …
Cyclic Voltammetric Simulations On Batteries With Porous Electrodes, Xue-Fan Cai, Sheng Sun
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 …
Dft Study Of NiM@Pt1AuN-M-1 (N=19, 38, 55, 79; M = 1, 6, 13, 19) Core-Shell Orr Catalyst, Wen-Jie Li, Dong-Xu Tian, Hong Du, Xi-Qiang Yan
Dft Study Of NiM@Pt1AuN-M-1 (N=19, 38, 55, 79; M = 1, 6, 13, 19) Core-Shell Orr Catalyst, Wen-Jie Li, Dong-Xu Tian, Hong Du, Xi-Qiang Yan
Journal of Electrochemistry
The slow kinetics of oxygen reduction reaction (ORR) limits the performance of low temperature fuel cells. Thus, it needs to design effective catalysts with low cost. Core-shell clusters (CSNCs) show promising activity because of their size-dependent geometric and electronic effects. The ORR activity trend of Nim@Pt1Aun-m-1(n = 19, 38, 55, 79; m = 1, 6, 13, 19) was studied using the GGA-PBE-PAW methods. The adsorption configurations of *O, *OH and *OOH were optimized and the reaction free energies of four proton electron (H+ + e-) transfer steps …