Electrostatic Interactions Of Water In External Electric Field: Molecular Dynamics Simulations,
2017
Electrostatic Interactions of Water in External Electric Field: Molecular Dynamics Simulations;
Electrostatic Interactions Of Water In External Electric Field: Molecular Dynamics Simulations, Qiang Zhu, Zigui Kan, Jing Ma
Journal of Electrochemistry
A series of molecular dynamics simulations with or without external electric field have been carried out for a bulk water with periodic boundary condition. The difference in radial distribution function of interatomic O…O distance is subtle, with and without external electric field, except for the orientation of dipole moments of water molecules. Without the applied external electric field, distribution of the orientation angle of dipole moments is rather broad. The induced local electric field is analyzed as a function of altitude in direction of electric field. The variation of the local induced electric field is increased as the increase of …
Dynamic Simulation Of Oxygen Reduction Reaction In Pt/C Electrode For Proton Exchange Membrane Fuel Cells,
2016
State Key Laboratory of Advanced Technology for Materials Synthesis and Progressing, Hubei Fuel Cell Key Laboratory, Wuhan University of Technology, Wuhan 430070,China;
Dynamic Simulation Of Oxygen Reduction Reaction In Pt/C Electrode For Proton Exchange Membrane Fuel Cells, Shang Li, Fen Zhou, Lei Chen, Mu Pan
Journal of Electrochemistry
It is an urgent need to reduce the Pt loading in electrode for practical fuel cell applications worldwide. Herein, we theoretically investigate the oxygen distribution, generated current, and minimum Pt loading of Pt/C electrode for practical applications based on kinetic model of oxygen reduction reaction. The results indicate that with increasing electrode effective thickness to 40 mm, serious concentration polarization is expected for Pt/C electrode. To generate a power density of 1.4 W⋅cm-2 (2.1A⋅cm-2@0.67 V) for fuel cell, the cathode catalyst layer thickness in PEMFC should be as thin as 3 mm. The minimum Pt loading will …
A Molecular Docking Study On Alphavirus Nsp3 Macrodomains,
2016
University of Alabama in Huntsville
A Molecular Docking Study On Alphavirus Nsp3 Macrodomains, B. Danger Davies
Summer Community of Scholars Posters (RCEU and HCR Combined Programs)
No abstract provided.
Electrochemical Catalysis: A Dft Study,
2014
School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, China;
Electrochemical Catalysis: A Dft Study, Li Li, Zi-Dong Wei
Journal of Electrochemistry
In this review, we focus on achievements in electro-catalysis based on the density function theory study. The relationships among the electrode potential, electronic structure of catalysts and electro-catalytic activity are summarized in three parts: the adsorption and desorption of species, electron transfer, and stability of catalysts. The electrode potential and the electronic structure (d-band center or Fermi (HOMO) energy) of catalysts significantly influence the formation, adsorption and desorption of surface species on electrode. The electro-catalytic activity can be improved by modulating the electrode potential and electronic structure of catalysts.
Effects Of Oxygen Coverage And Hydrated Proton Model On The Dft Calculation Of Oxygen Reduction Pathways On The Pt(111) Surface,
2014
College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde 415000, Hunan, China;College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China;
Effects Of Oxygen Coverage And Hydrated Proton Model On The Dft Calculation Of Oxygen Reduction Pathways On The Pt(111) Surface, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
DFT calculation is used to study various possible steps in the oxygen reduction reaction (ORR), including the adsorption and dissociation process of O2 and the serial protonation process of dissociated products to form H2O on the Pt(111) surface. By using slabs of different sizes, and different numbers of pre-adsorbed oxygen atoms, the coverage effects on the pathways are investigated. The calculated results using different hydrated proton models are also compared. It is shown that the initial step of the ORR is the formation of a protonated end-on chemisorbed state of OOH*, which can transform to an unprotonated …
A Dft Calculation Screening Of Pt-Based Bimetallic Catalysts For Oxygen Reduction,
2013
College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde 415000, Hunan, China
A Dft Calculation Screening Of Pt-Based Bimetallic Catalysts For Oxygen Reduction, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
Developing Pt-lean catalysts for oxygen reduction reaction (ORR) is the key for large-scale application of proton exchange membrane fuel cell (PEMFC). In this paper, we have proposed a multiple-descriptor strategy for screening efficient and durable ORR alloy catalysts of low Pt content. We argue that an ideal Pt-based bimetallic alloy catalyst for ORR should possess simultaneously negative alloy formation energy, negative surface segregation energy of Pt and a lower oxygen binding ability than pure Pt. By performing detailed DFT calculations on the thermodynamics, surface chemistry and electronic properties of various Pt-M alloys (M refers to non-precious transition metals in the …
A New Random Walk Simulation Model For Study Of Diffusion Behavior Of Single Particle Within Two-Dimensional Space,
2012
State Key Lab of A nalytical Chemistry for Life Science, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210008, China;
A New Random Walk Simulation Model For Study Of Diffusion Behavior Of Single Particle Within Two-Dimensional Space, Jianwei Zhao, Lili Chen, Yingqiang Fu, Shaohong Li, Tiannan Chen, Shijie Zhang
Journal of Electrochemistry
Research on diffusion behaviors is of significant value in that it is closely related to transport phenomena in micro-chemistry. However, the effects of variables on diffusion are still unclear. Here, we developed and programmed a simulation methodology along with data analysis, which was capable to simulate the diffusion of a particle within twodimensional heterogeneous space in large timescale; the effects of periodically arranged impenetrable barriers of specific shape and lateral drifting velocity on diffusion behavior were studied. As well as standard mean square displacement analysis, a new method, the appearance probability distribution method, was introduced, which revealed whether the particle …
Identification Of Persistent Long Range Interactions In GA95 And GB95 Through Thermal Unfolding Simulations,
2012
Old Dominion University
Identification Of Persistent Long Range Interactions In GA95 And GB95 Through Thermal Unfolding Simulations, Milen Redai Tesfamariam
Chemistry & Biochemistry Theses & Dissertations
For over five decades, different experiments have been performed to research how proteins attain their native three dimensional structures. However, the folding problem continues to be a puzzle in modern science. The design of two proteins that have maximal sequence identity but different folds and functions is one method that is being used to study the relationship between protein structure and amino acid sequence. In particular, mutant proteins of Streptococcus protein G, GA and GB, have 95% sequence identity and a 3a helix fold and β4/a fold, respectively. Molecular dynamics simulations of GA95 …
Application Of First Principles Calculations In Anode Materials For Lithium Ion Batteries,
2012
Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education) Nankai University, Tianjin 300071,China
Application Of First Principles Calculations In Anode Materials For Lithium Ion Batteries, Tian-Ran Zhang, Dai-Xin Li, Si-Qi Yang, Zhan-Liang Tao, Jun Chen
Journal of Electrochemistry
First principles calculations play an important role in the study and development of new materials for lithium batteries. In this paper, we review the application of first principles calculations in the design of anode materials, including the modeling of the interaction of lithium in the anode materials, capacity, voltage, electrochemical reaction process, diffusion, rate capability, the relationship between the structure and properties, and the experimental phenomena interpreting. Based on the discussions, we emphasize on the importance of first principles calculations and demonstrate their requirement for further development.
Cloning And Characterization Of Sas0754, A Hypothetical Protein From Community Associated Staphylococcus Aureus,
2012
Indiana State University
Cloning And Characterization Of Sas0754, A Hypothetical Protein From Community Associated Staphylococcus Aureus, Unknown Unknown
Symposium 2012
Community associated Staphylococcus aureus (strain MSSA476) is a gram positive cocci capable of infecting many different parts of the body and known to cause serious infections that can be fatal, such as bacterial arthritis and acute endocarditis. To find effective ways of fighting against CA-MRSA strains we must learn more about their ability to infect. The focus of this study was cloning and characterization of a protein referred to as SAS0754. The size of SAS0754 is 340 amino acids and the gene sequence is 1023 nucleotides. The hypothetical function of this protein is that it is an extracellular matrix binding …
A Convenient Synthesis Of 2,6-Dichlorohomonicotinic Acid,
2012
Indiana State University
A Convenient Synthesis Of 2,6-Dichlorohomonicotinic Acid, Chase Buchanan, Richard W. Fitch
Symposium 2012
In our synthetic efforts toward the alkaloid phantasmidine, we required a convenient source of the title compound. Herein, we describe a short synthesis of 2,6-dichlorohomonicotinic acid by direct allylation of 2,6-dichloropyridine with LDA/allyl chloride, followed by permanganate oxidation of the side chain [figure1]. Yields for the allylation are high, while permanganate oxidation required more adjustment. Successful conditions require the modest acidification of the mixture with acetic acid and cleanup by acid base workup. No chromatography is needed.
Convenient Parallel Synthesis Of Alkyl- And Aryl-S-Tert-Butyl Thiothers,
2012
Indiana State University
Convenient Parallel Synthesis Of Alkyl- And Aryl-S-Tert-Butyl Thiothers, Rebecca Norcross, Jessica Stanfield, Richard W. Fitch
Symposium 2012
While preparing novel cysteine derivatives as oxidation catalysts, we needed S-tert-butylcysteine. We also examined acid-promoted tert-butylation of thiols using tert-butanol as reagent and solvent. While cysteine and aminoethanethiol work well using tBuOH in 4M HCl, other thiols fail in the aqueous environment and aerobic conditions. We examined a variety of aliphatic and aromatic thiols in tBuOH with H2SO4 catalysis and found that argon sparging and the use of 1 eq of acid led to good yields in a parallel format.
Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces,
2011
2. College of Chemistry and Chemical Engineering, Hunan University of Arts and Science, Changde 415000 Hunan, China
Dft Study Of Co2 Reduction To Hydrocarbons On Cu Surfaces, Li-Hui Ou, Sheng-Li Chen
Journal of Electrochemistry
CO2 reduction on Cu(111) single crystal surfaces was studied using DFT calculations on the reaction energies and the minimum energy paths. The results indicated that the possible reaction paths for CO2 reduction on Cu(111) surface are CO2(g) + H* → COOH* → (CO +OH)*, (CO + H)* → CHO*, CHO + H → CH2O* → (CH2+O)*, CH2* + 2H* → CH4 or 2CH2* → C2H4. On Cu(111) surface, the reaction rate is controlled by steps of CH2O* → (CH2 …
Diffusion And Random Walks,
2011
Denison University
Diffusion And Random Walks, Lewis Ludwig, Annabel Edwards
Faculty Publications
No abstract provided.
Electrochemical Behaviors Of Organic Coating/Matal Substrate Under Simulated Deep Sea Environment Partⅰ.Effects Of Seawater Pressure On Transportation Behavior Of Water Through Coating And Coating′S Protective Performance,
2010
Naval Academy of Armament,Beijing 100161,China;
Electrochemical Behaviors Of Organic Coating/Matal Substrate Under Simulated Deep Sea Environment Partⅰ.Effects Of Seawater Pressure On Transportation Behavior Of Water Through Coating And Coating′S Protective Performance, Bin Liu, Zhi-Gang Fang, Tao Wang, Hong-Bin Wang
Journal of Electrochemistry
By means of electrochemical impedance spectroscopy(EIS),the electrochemical behaviors of organic coating/metal substrate were studied under simulated deep sea environment in the laboratory.Effects of seawater pressure on the transportation behavior of water through coating and the protective performance of coating were analyzed.The experimental results showed that,compared to normal pressured seawater,there were different impedance characteristics of coating in 3.5 MPa pressured seawater.The main observations were that high seawater pressure accelerated the process of water uptake and invalidation of coating,increased water absorption,and lowered the anti-corrosion property of coating.
Initial Stage Of Atmospheric Corrosion Of Ndfeb(M35) In A Simulated Marine Atmosphere,
2010
State Key Laboratory for Corrosion and Protection,Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China;
Initial Stage Of Atmospheric Corrosion Of Ndfeb(M35) In A Simulated Marine Atmosphere, Chun-Ling Li, Yuan-Tai Ma, Ying Li, Fu-Hui Wang
Journal of Electrochemistry
This study detailed the atmospheric corrosion behaviour of sintered NdFeB(M35) in a simulated marine atmosphere with 80% relative humidity(RH).The dissolution and subsequent reaction of NaCl particles cause the attack of NdFeB.The corrosion presented three representative types:if the electrolyte covered magnetic phase and Nd-rich phase,the Nd-rich phase was corroded firstly due to galvanic effect;if the electrolyte covered magnetic phase,magnetic phase was corroded along the grain boundary;if the electrolyte located near the position of defects,corrosion progressed along with the defect because of low concentration of oxygen inside the defect.With corrosion progressing,local corrosion areas were mutually connected,with Nd-rich phase and grain boundary being …
Comparative Studies On The Deterioration Process Of Organic Coatings Under Immersed And Cyclic Wet-Dry Conditions By Eis,
2010
College of Chemistry and Chemical Engineering,Ocean University of China,Qingdao 266100,Shandong,China;
Comparative Studies On The Deterioration Process Of Organic Coatings Under Immersed And Cyclic Wet-Dry Conditions By Eis, Yu-Nan Li, Jia Wang, Wei Zhang
Journal of Electrochemistry
Under the immersed and wet-dry cyclic conditions,the deterioration processes of the organic coatings on carbon steel surface have been comparatively studied by using electrochemical techniques.The wet-dry cycles were carried out in the alternating conditions of 12 h by immersing in a 3.5% sodium chloride solution and drying at 25 ℃ and 50% RH.Coating resistance,Rf,coating capacitance,Cf,and double layer capacitance,Cd,were monitored continuously and separately under above two conditions.The percentages of the intenfacial active area,Aw,were estimated from the obtained double layer capacitance,Cd.According to the EIS characteristics,the entire deterioration processes under above two mentioned conditions can be divided into three main stages,consisting of the …
Eis Study On The Change Of Resistance And Water Absorption During The Failure Graduation Of Inorganic Zinc-Rich/Epoxy/Aliphatic Polyurethane Composite Coatings,
2010
Faculty of Materials Seience and Engineering , Beijing University of Chemical Technology, Beijing 100029,China
Eis Study On The Change Of Resistance And Water Absorption During The Failure Graduation Of Inorganic Zinc-Rich/Epoxy/Aliphatic Polyurethane Composite Coatings, Shao-Ping He, Jin-Ping Xiong, Yu-Ming Tang, Yu Zuo
Journal of Electrochemistry
The failure process of inorganic zinc-rich/micaceous iron oxide epoxy/aliphatic polyurethane composite coatings in 3.5% NaCl solution under ultraviolet radiation(UV) was studied with Electrochemical Impedance Spectroscopy(EIS).The result shows that the protective property of the coating was enhanced with the increase of total coating thickness,but the degree of improvement reduced gradully as the coating thickness increased.The shielding effect of the micaceous iron oxide epoxy was mainly reflected in the initial period of the service process,while in later period the coating performance largely depended on the zinc-rich primer.The change of the water uptake in the composite coating presented a 'three-stage' characteristic.The thinner the …
Measurement And Wavelet Analysis Of The Electrochemical Noise Of Rebar Steel In Simulated Concrete Pore Solution,
2010
College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China;
Measurement And Wavelet Analysis Of The Electrochemical Noise Of Rebar Steel In Simulated Concrete Pore Solution, Rong-Gang Hu, Chen-Qing Ye, Shi-Gang Dong, Chang-Jian Lin
Journal of Electrochemistry
Electrochemical noise (ECN) measurement can provide information about both corrosion rate and corrosion type while inflicting no perturbation on the studied system. The ECN data of steel rebar in SPS with different amount of Cl-were collected and treated by discrete wavelet transformation to evaluate the contribution from transients in different frequency in the overall signals. Energy distribution plot (EDP) indicated in SPS with 0.0001 mol/L NaCl, the transients with time constant between 16 ～ 32 s were found to be predominant over other processes; while in SPS with higher Cl-concentration, the trend toward active corrosion became the main process. It …
