Chemistry Commons^™

Modeling Of Flexible Drug-Like Molecules : Qsar Of Gbr 12909 Analog Dat/Sert Selectivity, Kathleen Mary Gilbert

Dissertations

The dopamine reuptake inhibitor GBR 12909 and related dialkyl piperazine and piperidine analogs have been studied as agonist substitution therapies acting on the dopamine transporter (DAT) to treat cocaine addiction. Undesirable binding to the serotonin transporter (SERT) can vary greatly depending on the specific substituents on the molecule. This study uses Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices (CoMSIA) techniques to determine a stable and predictive model for DAT/SERT selectivity for a set of flexible GBR 12909 analogs.

Families of analogs were constructed from six pairs of naphthyl-substituted piperazine and piperidine templates identified by hierarchical clustering as …

Innovation In Molten Salt Electrochemistry, Di-Hua Wang, Zheng Chen

Journal of Electrochemistry

Recent research development in molten salt electrochemistry at the Electrochemical Research Centre of Wuhan University is briefly reviewed. Attention is first paid on the preparation of silicon and its binary alloys, as well as oxide based functional materials. In addition, the quartz sealed Ag/AgCl reference electrodes suitable for high temperature molten salts are described. Focus is also given to two types of metal based cavity electrodes that are capable of loading micrograms of oxide powders and hence allow fast and reproducible measurements for the electrochemical behaviour of the powders in molten salts. The article finishes by highlighting the concept of …

Electrochemical Stability Of Pva Alkaline Gel Polymer Electrolyte Membranes, Jun-Hong Wang, Jian-Min Liu, Hua-Bin Yang, Zuo-Xiang Zhou

Journal of Electrochemistry

Polyvinyl alcohol (PVA) alkaline polymer gel electrolyte (GPE) membranes were successfully prepared by a solution-casting technique and their electrochemical stabilities were investigated. The electrochemical impedance spectrum (EIS) results showed that the ionic conductivity of the PVA alkaline GPE membranes first increased with the increase of KOH content, then decreased with the further increase of KOH. When the weight percentage of the KOH in the PVA alkaline GPE membrane approached to 42%, it exhibitedthe highest ionic conductivity of 2.01×10^-3 S/cm at room temperature (R.T.). The X-ray diffraction (XRD) results revealed that with the increase of KOH the crystalline of the …

A Preliminary Study Of Electrocrystallization Of Bismuth On Glassy Carbon, Min-Li Yang, Zhan-Jun Zhang

Journal of Electrochemistry

The electrocrystallization of bismuth on glassy carbon electrodes (GCEs) from nitrate solutions was studied by cyclic voltammetry and chronoamperometry. Cyclic voltammograms exhibit a crossover between the cathodic and anodic branches, characteristic of the formation of bismuth nuclei on GCEs, and show that the bismuth electrocrystallization on GCEs is a diffusion-controlled reaction. The current transients were analyzed with the Scharifker and the Heerman equations. With the increaseof Bi³⁺ concentration, the non-dimensional plots leaned to the theoretical curve for 3D instantaneous nucleation and growth. The overpotential dependence of nucleation and growth mechanism was also found. With the increase of overpotential, the …

The Synthesis, Characteristics And Performance Of Cnt Composites As Anodic Materials In Litium-Ion Battery, Quan-Feng Dong, Ming-Sen Zheng, Zhen-Cai Huang, Ming-Gang Jin, Ya-Ding Zhan, Zu-Geng Lin

Journal of Electrochemistry

As an anodic material for lithium ion battery the carbon nano-tube (CNT) and some compounds based on tin have ever been investigated intensively. The fruited progress has not been made yet, however. In this paper the composites of CNT and Sn/SnO₂ were synthesized employing two methods and characterized by SEM and XRD. And the electrochemical performance of the composites was investigated.

Preparation And Characterization Of Mcm-41/Pvdf-Hfp Composite Microporous Polymer Electrolytes For Li-Ion Batteries, Zuo-Feng Chen, Yan-Xia Jiang, Quan-Chao Zhuang, Quan-Feng Dong, Shi-Gang Sun

Journal of Electrochemistry

MCM-41/vinylidine fluoride-hexafluropropene copolymer (PVdF-HFP) composite microporous polymer electrolytes were prepared with mixed solvent of N, N-Dimethylformamide (DMF) and acetone. The influence of MCM-41 and nano-SiO₂ on the porous structure of the microporous polymer electrolytes were studied with SEM. The results show that MCM-41 could take the place of the plasticizer in the process of making pores, and bring the preparation of microporous membranes easily. The preliminary electrochemical tests showed that the ion conductivity of composite microporous polymer electrolyte with 10% MCM-41 was about 10^-3 S cm^-1, and the performance of batteries was improved. The mesoporous MCM-41selected …

Potential Fluctuations Of 7075 Aluminum Alloy Under Thin Electrolyte Layers, Su-Jing Chen, Qing-Ming Yuan, Jian-Ping He, Xiao-Lei Liu

Journal of Electrochemistry

Lens tissues adsorbing 3.5% sodium chloride solution were used to simulate thin electrolyte layers. The 7075 aluminum alloy was immersed under the thin electrolyte layers for 0, 4, 6, 8 and 12 h respectively. Then the fluctuations of natural-corrosion potentials of the alloy were monitored. The fluctuations of natural-corrosion potential were observed rather small in the initial corrosion stages after 6h immersion, and the positive peaks of potential appeared. However the amplitudes reached 20mV after 4h and 12h immersion. The RMS of natural-corrosion potentials decreased with corrosion time at first and then increased. It reached a minimum at 4 h. …

Application Of Nickel Foam Electrode For Electroreduction Intermediate Of Purine, Hui-Wen Yang, Xi-En Hu, Xue-Jun Wang

Journal of Electrochemistry

Nickel foam with weight uniformity, good porosity ,pore size and low resistivity as a three-dimensional cathode was used in a filter-press electrochemical reactor. The H₂SO₄ as supporting electrolyte, separator of cation ion exchange membrane, and the lead plate as an anode were used. The cyclic system consisted of electroreduction reactor, pump, store tank and ampere meter. NAU was electroreduced in the cathode chamber of the reactor. Purine intermediate was synthesized with DAU, and the results were compared with those of iron powder reduction process. A peak current in the electroreduction process was detected. The current density of …

Investigation On Ru-Ti-Ir-Sn Oxide Anode Coatings For Electrolyzing Seawater, Ke Wang, Yan Han, Lei-Yuan Wang, Xiao-Ling Zhang, Yu-Pu Sun

Journal of Electrochemistry

The anode coatings of Ru-Ti-Ir-Sn oxide with various compositions were prepared by thermal decomposition. The physical and electrochemical properties of the coatings were characterized by scanning electron microscope (SEM), energy dispersive X-ray detector (EDX), accelerated life, current efficiency, anti-Mn²⁺ contamination, polarization curveandcyclic voltammetry tests. The results showed thatthe anode coating with optimized formula possessed excellent overall properties for electrolyzing seawater.

Ni-Mo-P Alloy By Electroless Deposition And Its Properties, Sen-Lin Wang, Xin-Ren Lan, Ting-Ting Huang, Jun-Mo Jin, Ji-Bei Ling, Zhi-Ming Chen

Journal of Electrochemistry

The electroless Ni-Mo-P alloy has been deposited from the alkaline bath containing boric acid as a buffer agent and sodium citrate as a complexing agent. The effect of deposition parameters, such as pH and concentration of (NH₄)₆Mo₇O₂₄·4H₂O on the plating rate, the composition, the structure and the microhardness of the coating was examined. It was found that the presence of molybdenum has an inhibitory effect on the alloys deposition. As a consequence, the percentage of molybdenumin the Ni-Mo-P coatings never reaches high values, which was lower than 20 at%. It …

Structure And Corrosion Electrochemical Properties Of Self-Assembled (3-Mercaptopropyl) Trimethoxysilane Films On Copper Electrode, Ling Huang, Ke-Fa Lin, Fang-Zu Yang, Shu-Kai Xu, Shao-Min Zhou

Journal of Electrochemistry

A self-assembled monolayer of (3-mercaptopropyl) trimethoxysilane(MPTS) was formed on a electrochemical polished copper surface electrode. The corrosion protection abilities of the monolayer were evaluated in 5% NaCl solution using electrochemical linear polarization. The effects of deposition time and silane concentration on corrosion of copper were also discussed. The surface structure of MPTS films was measured by FT-IR and SEM. It was found that the corrosion resistance of copper was reduced markedly owing to the MPTS monolayers formation on copper. The MPTS monolayer retarded the reduction of dissolved oxygen and inhibited the growth of copper oxide in the NaCl solution. FT-IR …

Selective Electroless Copper Plating Micro-Pattern On Ceramics Without Sensitisation And Activation, Zhen-Lin Xu, Qi-Long Guo, Yi-Cheng Shen, Xiong-Chao Zhao, Yan-Ping Hong, Zhi-Jun Gu

Journal of Electrochemistry

The purpose of this article is to provide a new technology of electroless copper plating without palladium activation steps. By combining the technology of laser micro-etching with the new copper-plating bath, copper plating on ceramics was obtained. The experimental results showed that the solution used for copper electroless plating was stable and the copper coating obtained was bright, dense with good electrical conductivity.The line definition was about 40 μm. The electroless Cu films deposited from this system were gentle and required simple operating conditions.

Study On Synthesis Of M-Phenoxy Benzoic Acid By Electrolysis Oxidation Method, Wei Xu, Chong-Tao Zhao

Journal of Electrochemistry

The m-phenoxy benzoic acid was synthesized by oxidation m-phenoxy toluene using Cr(Ⅵ)as oxidation media, which was prepared by electrolysis oxidation of Cr(Ⅲ)in the electrochemical bath using Nafion 417 as a diaphragm, Pb-PbO₂ as an anode and Pb as cathode. The effect factors on the electrochemical oxidation of Cr(Ⅲ)to Cr(Ⅵ)in this electrolysis were studied. Furthermore, the optimal conditions for electronic synthesis of m-phenoxy benzoic acid were also discussed.

Using Electrodeposition To Fabricate Mould For Polymer Microfluidic Chip, Yi Luo, De-Nan Chu, Zhi-Feng Lou, Chong Liu, Li-Ding Wang

Journal of Electrochemistry

Many researches have been focused on polymer microfluidic chip in recent years and the mould plays an important role in its fabrication process. Using electrodepositingmethod to fabricate a metal mould for polymer microfluidic chip has been presented in this paper. An ultra-thick photoresist SU-8 was coated on a pretreated metal plate, after photolithography, nickel was electrodeposited in the patterned SU-8, then was removed the SU-8 to obtain a final metal mould. This methodreduces workload of electrodeposit largely. Applying counter current before deposit, adding additive to solution and vacuum anneal after demould have been used to improve the binding force between …

The Effect Of Oxidant On Structure And Properties Of Pan/Ptfe Conducting Composite Membrane, Chang-Yuan Tao, Jing Chen, Jun Du, Cai-Xin Sun

Journal of Electrochemistry

The PAn/PTFE conducting composite membrane was prepared by means of in-situ permeating chemical polymerization, with (NH₄)₂S₂O₈ and Na₃VO₄ being used as an oxidant respectively. The polymerization-growth behavior of the aniline by using different oxidant was compared. In addition, the oxidant effect on the structure and properties of conducting composite membrane was discussed. The results of SEM micrographs, pore size distribution and electrochemical methods suggested that using either oxidants could also induce the product with small pore size and dense pore structure. Compared with (NH₄)₂S₂O …

Influence Of Dc Electric Field On The Oil-Water Relative Permeability In Water-Drive Reservoir, Ji-Hong Zhang, Xiang-An Yue, Jing Yang, Ying Liu, Hong-Ling Li

Journal of Electrochemistry

The effects of DC electric field strength and direction on oil-water relative permeability and the influence mechanism in reservoir were studied and analysed. The results of experiments indicated that, with the application of external electric field, the core samplesbecomes more hydrohilic, irreducible water saturation increasesand residual oil saturation decreases. Meanwhile, oil relative permeability increases and water relative permeability decreases with increasingof the strength of external electric field. It is demonstrated as well that the different seepage flow behaviors, the structure change of double-electric-layer surface and the electric-viscous effect of polar and non-polar phaseare the main factors influencingoil-water relative permeability.

Preparation, Characterization And Electrochemical Properties Of Nano Tio2-Cnt-Pt On Ti Substrate Complex Electrode, Dao-Bao Chu, De-Xiang Feng, Jin-Hua Zhang, Xiao-Hua Li

Journal of Electrochemistry

The nanoTiO₂-CNT-Pt on Ti substrate complex electrodes were prepared from precursor of (Ti(OEt)₄) directly hydrolyzed and by cyclic voltammograms electroplating method . The XRD and SEM results showed that the nano TiO₂ (anatase) particle sizes ranged 5~10 nm and the Pt nanoparticle (average size 9nm) dispersed uniformly on nanoTiO₂-CNT film surface. The electrocatalytic activity of Ti/nanoTiO₂-CNT-Pt electrode was investigated by cyclic voltammetry and chronopotentiogram. The results indicated that the Ti/nanoTiO₂-CNT-Pt electrode exhibited very high electrocatalytic activity and stability for the electro-oxidation of methanol at room temperature. When Pt loading …

Initial Process Of Pyrophosphate Copper Electroplating, Shao-Bin Feng, Shi-Bo Shang, Li-Ting Feng

Journal of Electrochemistry

The relationship between the type of on changes of copper electroplating potential time and the adhesion of coating layer was examined by chronopotentiometry. The conception of critical initial current density D_KC was put forward. When the initial working current D_KI was higher than the critical initial current, the iron electrodewas polarized to activation potential of iron surface firstly, then to the activation of the substratesurface, and finally to depositionpotentialof copper ion. The coating deposited on the active surface and had goodadhesion. On the contrary ,when D_KI was lower than D_KC, the coating deposits on the …

Study On The New Type Fe3O4 Composite Anode, Xin-Yong Xiong, Lie-Peng Fan, Mao-Hua Wang, Qi-Long Guo, Yan-Ping Hong, Chang-Hui Huang, Jia-Lin Wu

Journal of Electrochemistry

An ultrafine powder of magnetite has been prepared, and used to prepare the composite anode of Fe₃O₄-Fe by sintering method. The voltage of chlorine evolution, polarization curves, service life and mass loss, and the optimum sintering temperature and the weight ratio of the sintered powder have been investigated. All results showed that the method of preparing the practical Fe₃O₄-Fe composite uniform anode is feasible.

A Comparison On Structural Sensitive Adsorption Of Sb On Au Single Crystalline Electrodes, Jia-Wei Yang, Wang-Huo Shang, Qiong Wu, Bing-Wei Mao

Journal of Electrochemistry

We compare the behaviors of irreversible adsorption of Sb(III) and its reduction, underpotential deposition of Sbon Au(111) and Au(100) as well as mutual interactions of the processes. Based on in-situ scanning tunneling microscopic and cyclic voltammetric results, the substrate structure not only influence anion adsorptionbehavior and thus the Sb adsorption structure, but also the stability of its own structure. On Au(111) surface,the irreversibly adsorbed dense and disordered SbO⁺ film structure remains after reduction of the film; while on Au(100)surface, due to the coadsorption of SO₄^2-, an ordered(2×2)structure is formed after reduction. UPD of Sb on Au(111) …

The Preparation And Performance Of The Aqueous Matrix For Molten Carbonate Fuel Cells, Hua-Xin Lin, Mo-Jie Ceng, Bao-Lian Yi

Journal of Electrochemistry

PVA matrix of MCFC was prepared from the α-LiAlO₂ powder, and polyvinylalcohol(PVA), Compared with the conventional PVB matrix, higher porosity, higher thermal weight loss and smaller maximum pore diameter were achieved for PVA matrix. Single cell was assembled with PVA matrix. At reaction gas pressure of 0.9 MPa, under reaction gas utilization of 20%, at 300 and 428.57 mA·cm^-2, the cell voltage was 0.849 and 0.739 V respectively, and the output power density was 254.7 and 316.7 mW·cm^-2 respectively, which are higher than those of the cell assembled with PVB matrix. During thermal cycles, the cell …

Fabrication Of Nano Capacitor And Its Electrical Properties, Ling Liu, Qin Zhou, Neng-Qin Jia, Zhi-Yu Jiang

Journal of Electrochemistry

A step-by-step assembling method was developed for preparing nano capacitors using anodic aluminum oxide (AAO) membrane as templates. The nano capacitor consisted of three parts: electrochemically polymerized PPy electrode/ el ectrochemically precipitated porous TiO₂ separator/chemically polymerized PPy electrode, and demonstrated the charge/discharge behavior as a typical electrochemical supercapacitor with good cyclic ability.

Oscillographic Determination Of Ethamsylate, Hong-Gang Ni, Hong-Fang Zhang, Jian-Bin Zheng

Journal of Electrochemistry

In 0.2 mol L^-1 NaOH solution, ethamsylate can yield a sensitive incision on cathodic branch of dE/dt-E osillogram at 0.3V (vs. SCE). Based on the oscillographic characteristic, a second order differential simple oscillographic voltammetry for determination of ethamsylate in tablet and injection is presented in this paper. The peak height on second order differential simple oscillographic voltammogram is linearly proportional to concentration of the ethamsylate in the range of 1.5×10^-5～3.4×10^-4 mol·L^-1 with a 0.9921 correlation coefficient and a detection limit of 6.0×10^-6 mol·L^-1 for ethamsylate. The relative standard deviation is 2.1% for the …

Integrated Quantum Mechanical Approaches For Extended Π Systems: Multicentered Qm/Qm Studies Of The Cyanogen And Diacetylene Trimers, Brian W. Hopkins, Gregory S. Tschumper

Chemistry Faculty Research & Creative Works

A multicentered integrated quantum mechanical (MC QM/QM) scheme that can accurately treat extended π systems is presented. The trimers of cyanogen (NC-CN) and diacetylene (H-CC-CC-H) are studied in seven geometries. MC QM/QM calculations reproduce CCSD(T) binding energies within 0.04 kcal mol^-1. In contrast, MP2 substantially overestimates these interaction energies. An MC QM/QM version of the substituent value test is introduced, and the error in MC QM/QM results is discussed in this context. The results for these systems suggest that MC QM/QM may be a powerful tool in the study of extended π systems and other weakly bound clusters. …

An Investigation Of The Chemistry Of Ship Emission Plumes During Itct 2002, G. Chen, L. G. Huey, M. Trainer, D. Nicks, J. Corbett, T. Ryerson, D. Parrish, J. A. Neuman, J. Nowak, D. Tanner, J. Holloway, C. Brock, J. Crawford, J. R. Olson, A. Sullivan, R. Weber, S. Schauffler, Stephen G. Donnelly Ph.D., E. Atlas, J. Roberts, F. Flocke, G. Hübler, F. Fehsenfeld

Chemistry Faculty Publications

A ship emission plume experiment was conducted about 100 km off the California coast during the NOAA Intercontinental Transport and Chemical Transformation (ITCT) 2K2 airborne field campaign. Measurements of chemical species were made from the NOAA WP-3D aircraft in eight consecutive transects of a ship plume around midday during 2.5 hours of flight. The measured species include NOx, HNO3, peroxyacetylnitrate (PAN), SO2, H2SO4, O3, CO, CO2, nonmethane hydrocarbons (NMHC), and particle number and size distributions. Observations demonstrate a NOx lifetime of ∼1.8 hours inside the ship plume compared to ∼6.5 hours (at noontime) in the moderately polluted background marine boundary …

Ab Initio Calculation Of Bowl, Cage, And Ring Isomers Of C20 And C20-, Wei An, Yi Gao, Satya S. Bulusu, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

High-level ab initio calculations have been carried out to reexamine relative stability of bowl, cage, and ring isomers of C₂₀ and C₂₀^-. The total electronic energies of the three isomers show different energy orderings, strongly depending on the hybrid functionals selected. It is found that among three popular hybrid density-functional (DF) methods B3LYP, B3PW91, PBE1PBE, and a new hybrid-meta-DF method TPSSKCIS, only the PBE1PBE method (with cc-pVTZ basis set) gives qualitatively correct energy ordering as that predicted from ab initio CCSD(T)/cc-pVDZ [CCSD(T)—coupled-cluster method including singles, doubles, and noniterative perturbative triples; cc-pVDZ—correlation consistent polarized valence double zeta] …

Cisplatin Carbonato Complexes. Implications For Uptake, Antitumor Properties, And Toxicity, Corey R. Centerwall, Jerry Goodisman, Deborah J. Kerwood, James C. Dabrowiak

Chemistry - All Scholarship

The reaction of aquated cisplatin with carbonate which is present in culture media and blood is described. The first formed complex is a monochloro monocarbonato species, which upon continued exposure to carbonate slowly forms a biscarbonato complex. The formation of carbonato species under conditions that simulate therapy may have important implications for uptake, antitumor properties, and toxicity of cisplatin.

Using Databases And Computational Techniques To Infer The Function Of Novel Proteins, Viswanathan Ramanathan, Kelly A. Mercier, Robert Powers, Peter Revesz

Department of Chemistry: Faculty Publications

The Human Genome Project and similar efforts have resulted in the identification of an abundance of novel proteins. There is a need to expedite the process of assigning function to novel proteins. Nuclear magnetic resonance (NMR) spectroscopy can be used to infer a general biological function for a protein of unknown function by identifying compounds that preferentially bind the protein and comparing these results against proteins with defined structure and function. The Functional NMR screen generates hundreds of data sets and a manual analysis of these data sets is laborious and time- consuming. It is hypothesized that several sub-tasks of …

Preparation, Structural Characterization, And Dynamic Properties Investigation Of Permalloy Antidot Arrays, Andriy Vovk, Leszek M. Malkinski, Scott L. Whittenburg, Charles O'Connor, Jin-Seung Jung, Suk-Hong Min

Chemistry and Biochemistry Faculty Publications

Regular nanosized structures are considered to be promising materials for magnetic information storage media with high density of information. Recently attention was paid to static and dynamic magnetic properties arising from dimensional confinement in such nanostructures. Here we present an investigation of permalloy antidot arrays of different thicknesses. Thin permalloyfilms of thickness ranging from were deposited on nanoporous membranes with a pore size of . It was found that additional ferromagnetic resonance peaks appear for film thicknesses below , while films with larger thicknesses show resonanceproperties similar to continuous films. A comparison between the filmsdeposited onto Si wafers and porous …

Cooperative Effects In Two-Dimensional Ring-Like Networks Of Three-Center Hydrogen Bonding Interactions, Ruben D. Parra, Satya S. Bulusu, Xiao Cheng Zeng

Xiao Cheng Zeng Publications

Cooperative effects in two-dimensional cyclic networks containing intermolecular three-centered hydrogen bonding interactions of the type H₁&#;A&#;H₂ are investigated by means of ab intio molecular orbital and density functional theory calculations. Ring-like clusters consisting of three and up to nine monomers of the cis–cis isomer of carbonic acid H₂CO₃ are used as basic models, where each unit acts simultaneously as a double hydrogen-bond donor and double hydrogen-bond acceptor. Cooperative effects based on binding energies are evident for (H₂CO₃)_n, where n goes from 2 to 9. Thus, the ZPVE-corrected dissociation …