Search results for: gold catalysts.

Authors: M. Michalska-Domańska, P. Jóźwik, Z. Bojar

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Intermetallic Ni3Al – based alloys belong to a group of advanced materials characterized by good chemical and physical properties (such as structural stability, corrosion resistance) which offer advenced technological applications. The paper presents the study of catalytic properties of Ni3Al foils (thickness approximately 50 &m) in the methanol and hexane decomposition. The egzamined material posses microcrystalline structure without any additional catalysts on the surface. The better catalytic activity of Ni3Al foils with respect to quartz plates in both methanol and hexane decomposition was confirmed. On thin Ni3Al foils the methanol conversion reaches approximately 100% above 480 oC while the hexane conversion reaches approximately 100% (98,5%) at 500 oC. Deposit formed during the methanol decomposition is built up of carbon nanofibers decorated with metal-like nanoparticles.

Keywords: hexane decomposition, methanol decomposition, Ni3Al thin foils, Ni nanoparticles

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Authors: Mohamed S. Sasi, Adel M. Mlitan, Abdulfattah M. Alkherraz

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This research project aims to investigate difference in relative rates concerning phosphoryl transfer relevant to biological catalysis of DNA and RNA in the pH-independent reactions. Activated Models of DNA and RNA for alkyl-aryl phosphate diesters (with 4-nitrophenyl as a good leaving group) have successfully been prepared to gather kinetic parameters. Eyring plots for the pH– independent hydrolysis of 1 and 2 were established at different temperatures in the range 100–160 °C. These measurements have been used to provide a better estimate for the difference in relative rates between the reactivity of DNA and RNA cleavage. Eyring plot gave an extrapolated rate of kH2O = 1 × 10-10 s -1 for 1 (RNA model) and 2 (DNA model) at 25°C. Comparing the reactivity of RNA model and DNA model shows that the difference in relative rates in the pH-independent reactions is surprisingly very similar at 25°. This allows us to obtain chemical insights into how biological catalysts such as enzymes may have evolved to perform their current functions.

Keywords: DNA & RNA Models, Relative Rates, Reactivity.

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Authors: Meena Marafi, Mohan S. Rana

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Catalysts play an important role in producing valuable fuel products in petroleum refining; but, due to feedstock’s impurities catalyst gets deactivated with carbon and metal deposition. The disposal of spent catalyst falls under the category of hazardous industrial waste that requires strict agreement with environmental regulations. The spent hydroprocessing catalyst contains Mo, V and Ni at high concentrations that have been found to be economically significant for recovery. Metal recovery process includes deoiling, decoking, grinding, dissolving and treatment with complexing leaching agent such as ethylene diamine tetra acetic acid (EDTA). The process conditions have been optimized as a function of time, temperature and EDTA concentration in presence of ultrasonic agitation. The results indicated that optimum condition established through this approach could recover 97%, 94% and 95% of the extracted Mo, V and Ni, respectively, while 95% EDTA was recovered after acid treatment.

Keywords: Spent catalyst, deactivation, hydrotreating, spent catalyst.

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Authors: J. Davoodi, F. Katouzi

Abstract:

The aim of this research was to calculate the thermal properties of Au3Ni Nanowire. The molecular dynamics (MD) simulation technique was used to obtain the effect of radius size on the energy, the melting temperature and the latent heat of fusion at the isobaric-isothermal (NPT) ensemble. The Quantum Sutton-Chen (Q-SC) many body interatomic potentials energy have been used for Gold (Au) and Nickel (Ni) elements and a mixing rule has been devised to obtain the parameters of these potentials for nanowire stats. Our MD simulation results show the melting temperature and latent heat of fusion increase upon increasing diameter of nanowire. Moreover, the cohesive energy decreased with increasing diameter of nanowire.

Keywords: Au3Ni Nanowire, Thermal properties, Molecular dynamics simulation

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Authors: G. Toker, V. Bulatov, T. Kovalchuk, I. Schechter

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Dynamics of laser radiation – metal target interaction in water at 1064 nm by applying Mach-Zehnder interference technique was studied. The mechanism of generating the well developed regime of evaporation of a metal surface and a spherical shock wave in water is proposed. Critical intensities of the NIR for the well developed evaporation of silver and gold targets were determined. Dynamics of shock waves was investigated for earlier (dozens) and later (hundreds) nanoseconds of time. Transparent expanding plasma-vapor-compressed water object was visualized and measured. The thickness of compressed layer of water and pressures behind the front of a shock wave for later time delays were obtained from the optical treatment of interferograms.

Keywords: laser, shock wave, metal target, underwater

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Authors: Shashwat Gangwal

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This paper analyses the effect of adding Bitcoin, to the portfolio (stocks, bonds, Baltic index, MXEF, gold, real estate and crude oil) of an international investor by using daily data available from 2^nd of July, 2010 to 2^{nd of} August, 2016. We conclude that adding Bitcoin to portfolio, over the course of the considered period, always yielded a higher Sharpe ratio. This means that Bitcoin’s returns offset its high volatility. This paper, recognizing the fact that Bitcoin is a relatively new asset class, gives the readers a basic idea about the working of the virtual currency, the increasing number developments in the financial industry revolving around it, its unique features and the detailed look into its continuously growing acceptance across different fronts (Banks, Merchants and Countries) globally. We also construct optimal portfolios to reflect the highly lucrative and largely unexplored opportunities associated with investment in Bitcoin.

Keywords: Portfolio management, Bitcoin, optimization, Sharpe ratio.

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Authors: J. Ramírez-Ortiz, J. Núñez Monreal

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Due to the growth of the urban area towards lands contaminated with ancient tails, in this work we evaluated if the leaching with calcium thiosulfate (CaS2O3) for the recovery of silver, gold and mercury from this soil, also dissolves arsenic, cadmium and lead; for this, we determined their quantity per each fraction of size of particle of the soil before and after the dissolution. Half of the soil samples were leached in the plant Beneficiadora de Jales del Centro, S. A. de C.V. and the rest of them remained in the laboratory. The ICP-OES technique was used to determine the amounts of arsenic, cadmium and lead, in the samples of both lots. The soil samples were collected in a neighboring area at El Lampotal, Vetagrande, Zacatecas, México, with an extension of 600 m2 at 22º52' 37.69'' N, 102º25' 11.73'' W. The amount of arsenic, cadmium and lead found in nonleached soil and for a particle size of 47 μm was 203.72±3.73, 33.63±1.31 and 3480.99±20.4 mg/kg respectively.

Keywords: Arsenic, Cadmium, Lead, Soil, Tails.

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Authors: Meichen Lee, Michael K. H. Leung

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In recent years, visible-light activated photocatalysis has become a major field of intense researches for the higher efficiency of solar energy utilizations. Many attempts have been made on the modification of wide band gap semiconductors, while more and more efforts emphasize on cost-effective synthesis of visible-light activated catalysts. In this work, BiOBr nanoplates with band gap of visible-light range are synthesized through a promising microwave solvothermal method. The treatment time period and temperature dependent BiOBr nanosheets of various particle sizes are investigated through SEM. BiOBr synthesized under the condition of 160°C for 60 mins shows the most uniform particle sizes around 311 nm and the highest surface-to-volume ratio on account of its smallest average particle sizes compared with others. It exhibits the best photocatalytic behavior among all samples in RhB degradation.

Keywords: Microwave solvothermal process, nanoplates, solar energy, visible-light photocatalysis.

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Authors: A. S. Kipcak, P. Gurses, E. Moroydor Derun, S. Piskin

Abstract:

Borate minerals have attracted considerable attention in the past years due to their structural chemistry and mechanical properties in several industries. Recently, increasing attention has been paid to the use of; synthetically produced magnesium borates as catalysts reinforcing material for plastics, the conversion of hydrocarbons, electro-conductive treating agent, anti-wear and anti-corrosion materials. Magnesium borates can be synthesized by several methods such as; hydrothermal and solid-state (thermal) processes. In this study the hydrothermal production method was applied at the modest temperature of 80C along with convenient crystal growth. Using MgCl2.6H2O, H3BO3, and NaOH as starting materials, 30, 60, 120, 240 minutes of reaction times were studied. After all, the crystal structure and the morphology of the products were examined by X-Ray Diffraction (XRD) and Fourier Transform Infrared Spectroscopy (FT-IR). As a result the forms of Admontite and Mcallisterite minerals were synthesized.

Keywords: FT-IR, hydrothermal method, magnesium borates, XRD.

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Authors: S. Chauhan, T. P. K. Grewal, S. K. Agrawal, V. K. Srivastava

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Combustion of fuels in industrial and transport sector has lead to an alarming release of polluting gases to the atmosphere. Carbon monoxide is one such pollutant, which is formed as a result of incomplete oxidation of the fuel. In order to analyze the effect of catalyst on the reduction of CO emissions to the atmosphere, two catalysts Mn2O3 and Hopcalite are considered. A model was formed based on mass and energy balance equations. Results show that Hopcalite catalyst as compared to Mn2O3 catalyst helped in faster conversion of the polluting gas as the operating temperature of the hopcalite catalyst is much lower as compared to the operating temperature of Mn2O3 catalyst.

Keywords: Carbon monoxide, modeling, hopcalite, manganese oxide.

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Authors: Leila Samiee, Amir Yadegari, Saeedeh Tasharrofi

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In the work presented here, nitrogen-doped graphene materials were synthesized and used as metal-free electrocatalysts for oxygen reduction reaction (ORR) under alkaline conditions. Paraphenylenediamine was used as N precursor. The N-doped graphene was synthesized under hydrothermal treatment at 200°C. All the materials have been characterized by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), Transmission electron microscopy (TEM) and X-ray photo-electron spectroscopy (XPS). Moreover, for electrochemical evaluation of samples, Rotating Disk electrode (RDE) and Cyclic Voltammetry techniques (CV) were employed. The resulting material exhibits an outstanding catalytic activity for the oxygen reduction reaction (ORR) as well as excellent resistance towards methanol crossover effects, indicating their promising potential as ORR electrocatalysts for alkaline fuel cells.

Keywords: Alkaline fuel cell, graphene, metal-free catalyst, paraphenylenediamine.

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Authors: R. Mafi Gholami, S. M. Borghei, S. M. Mousavi

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In this study, the ability of Aspergillus niger and Penicillium simplicissimum to extract heavy metals from a spent refinery catalyst was investigated. For the first step, a spent processing catalyst from one of the oil refineries in Iran was physically and chemically characterized. Aspergillus niger and Penicillium simplicissimum were used to mobilize Al/Co/Mo/Ni from hazardous spent catalysts. The fungi were adapted to the mixture of metals at 100-800 mg L-1 with increments in concentration of 100 mg L-1. Bioleaching experiments were carried out in batch cultures. To investigate the production of organic acids in sucrose medium, analyses of the culture medium by HPLC were performed at specific time intervals after inoculation. The results obtained from Inductive coupled plasma-optical emission spectrometry (ICP-OES) showed that after the one-step bioleaching process using Aspergillus niger, maximum removal efficiencies of 27%, 66%, 62% and 38% were achieved for Al, Co, Mo and Ni, respectively. However, the highest removal efficiencies using Penicillium simplicissimum were of 32%, 67%, 65% and 38% for Al, Co, Mo and Ni, respectively

Keywords: Aspergillus niger, Bioleaching, Heavy metals, Penicillium simplicissimum, Spent catalyst

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Authors: V. Anil Kumar, Abhijit Mitra, S. R. Mahadeva Prasanna

Abstract:

We analyze the effectivity of different pseudo noise (PN) and orthogonal sequences for encrypting speech signals in terms of perceptual intelligence. Speech signal can be viewed as sequence of correlated samples and each sample as sequence of bits. The residual intelligibility of the speech signal can be reduced by removing the correlation among the speech samples. PN sequences have random like properties that help in reducing the correlation among speech samples. The mean square aperiodic auto-correlation (MSAAC) and the mean square aperiodic cross-correlation (MSACC) measures are used to test the randomness of the PN sequences. Results of the investigation show the effectivity of large Kasami sequences for this purpose among many PN sequences.

Keywords: Speech encryption, pseudo-noise codes, maximallength, Gold, Barker, Kasami, Walsh-Hadamard, autocorrelation, crosscorrelation, figure of merit.

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Authors: Neslihan Yuca, Nilgün Karatepe

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The aim of this study was to synthesize the single walled carbon nanotubes (SWCNTs) and determine their hydrogen storage capacities. SWCNTs were firstly synthesized by chemical vapor deposition (CVD) of acetylene (C2H2) on a magnesium oxide (MgO) powder impregnated with an iron nitrate (Fe(NO3)3·9H2O) solution. The synthesis parameters were selected as: the synthesis temperature of 800°C, the iron content in the precursor of 5% and the synthesis time of 30 min. Purification process of SWCNTs was fulfilled by microwave digestion at three different temperatures (120, 150 and 200 °C), three different acid concentrations (0.5, 1 and 1.5 M) and for three different time intervals (15, 30 and 60 min). Nitric acid (HNO3) was used in the removal of the metal catalysts. The hydrogen storage capacities of the purified materials were measured using volumetric method at the liquid nitrogen temperature and gas pressure up to 100 bar. The effects of the purification conditions such as temperature, time and acid concentration on hydrogen adsorption were investigated.

Keywords: Carbon nanotubes, purification, microwavedigestion, hydrogen storage

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Authors: A. López–Vásquez, D. Santamaría, M. Tibatá, C. Gómez

Abstract:

A study concerning the photocatalytic decolourization of Congo red (CR) dye, over artificial UV irradiation is presented. Photocatalysts based on a commercial titanium dioxide (TiO2) modified with transition metals (Ni, Cu and Zn) were used. The dopage method used was wet impregnation. A TiO2 sample without salt was subjected to the same hydrothermal treatment to be used as reference. Congo red solutions to several pH conditions (natural and basic) were used to evaluate photocatalytic performance of each doped catalysts. Photodecolourization percentage was measured spectrofotrometically after 3 h of treatment to 499 nm as response variable. Kinetics investigations of photodegradation indicated that reactions obey to Langmuir-Hinshelwood model and pseudo–first order law. The rate constant studies of photocatalytic decolourization reactions for Zn–TiO2 and Cu–TiO2 photocatalysts indicated that in all cases the rate constant of the reaction was higher than that of TiO2 undoped. These results show that nature of the metal modifying the TiO2 influence on the efficiency of the photocatalyst evaluated in process. Ni does not present an additional effect compared with TiO2, while Zn enhances the photoactivity due to its electronic properties.

Keywords: Congo red, Dopage, Photodecolourization, Titanium dioxide.

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Authors: A. Nusrath Unissa, Sameer Hassan, Luke Elizabeth Hanna

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Altered drug binding may be an important factor in isoniazid (INH) resistance, rather than major changes in the enzyme’s activity as a catalase or peroxidase (KatG). The identification of structural or functional defects in the mutant KatGs responsible for INH resistance remains as an area to be explored. In this connection, the differences in the binding affinity between wild-type (WT) and mutants of KatG were investigated, through the generation of three mutants of KatG, Ser315Thr [S315T], Ser315Asn [S315N], Ser315Arg [S315R] and a WT [S315]) with the help of software-MODELLER. The mutants were docked with INH using the software-GOLD. The affinity is lower for WT than mutant, suggesting the tight binding of INH with the mutant protein compared to WT type. These models provide the in silico evidence for the binding interaction of KatG with INH and implicate the basis for rationalization of INH resistance in naturally occurring KatG mutant strains of Mycobacterium tuberculosis.

Keywords: Mycobacterium tuberculosis, KatG, INH resistance, Mutants, Modeling, Docking.

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Authors: S. Zhuiykov, E. Kats

Abstract:

In recent times there has been a growing interest in the development of quasi-two-dimensional niobium pentoxide (Nb2O5) as a semiconductor for the potential electronic applications such as capacitors, filtration, dye-sensitised solar cells and gas sensing platforms. Therefore once the purpose is established, Nb2O5 can be prepared in a number of nano- and sub-micron-structural morphologies that include rods, wires, belts and tubes. In this study films of Nb2O5 were prepared on gold plated silicon substrate using spin-coating technique and subsequently by mechanical exfoliation. The reason this method was employed was to achieve layers of less than 15nm in thickness. The sintering temperature of the specimen was 800oC. The morphology and structural characteristics of the films were analyzed by Atomic Force Microscopy (AFM), Raman Spectroscopy, X-ray Photoelectron Spectroscopy (XPS).

Keywords: Mechanical exfoliation, niobium pentoxide, quazitwo- dimensional, semiconductor, sol-gel, spin-coating, two dimensional semiconductors.

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Authors: Vahid Hosseinpour, Mohammad Kazemini, Alireza Mohammadrezaee

Abstract:

carbonylation of methanol in homogenous phase is one of the major routesfor production of acetic acid. Amongst group VIII metal catalysts used in this process iridium has displayed the best capabilities. To investigate effect of operating parameters like: temperature, pressure, methyl iodide, methyl acetate, iridium, ruthenium, and water concentrations on the reaction rate, experimental design for this system based upon central composite design (CCD) was utilized. Statistical rate equation developed by this method contained individual, interactions and curvature effects of parameters on the reaction rate. The model with p-value less than 0.0001 and R2 values greater than 0.9; confirmeda satisfactory fitness of the experimental and theoretical studies. In other words, the developed model and experimental data obtained passed all diagnostic tests establishing this model as a statistically significant.

Keywords: Acetic Acid, Carbonylation of Methanol, Central Composite Design, Experimental Design, Iridium/Ruthenium

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Authors: M. G. Rostedt, M. J. Hall, L. Shi, R. D. Matthews

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Silicon substrates coated with multiwalled carbon nanotubes (MWCNTs) were experimentally investigated to determine spark breakdown voltages relative to uncoated surfaces, the degree of surface degradation associated with the spark discharge, and techniques to minimize the surface degradation. The results may be applicable to instruments or processes that use MWCNT as a means of increasing local electric field strength and where spark breakdown is a possibility that might affect the devices’ performance or longevity. MWCNTs were shown to reduce the breakdown voltage of a 1mm gap in air by 30-50%. The relative decrease in breakdown voltage was maintained over gap distances of 0.5 to 2mm and gauge pressures of 0 to 4 bar. Degradation of the MWCNT coated surfaces was observed. Several techniques to improve durability were investigated. These included: chromium and gold-palladium coatings, tube annealing, and embedding clusters of MWCNT in a ceramic matrix.

Keywords: Ionization sensor, spark, nanotubes, electrode, breakdown.

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Authors: Bita Bayatsarmadi, Shi-Zhang Qiao

Abstract:

Oxygen Reduction Reaction (ORR) performance of iron and nitrogen co-doped porous carbon nanoparticles (Fe-NPC) with various physical and (electro) chemical properties have been investigated. Fe-NPC nanoparticles are synthesized via a facile soft-templating procedure by using Iron (III) chloride hexa-hydrate as iron precursor and aminophenol-formaldehyde resin as both carbon and nitrogen precursor. Fe-NPC nanoparticles shows high surface area (443.83 m2g-1), high pore volume (0.52 m3g-1), narrow mesopore size distribution (ca. 3.8 nm), high conductivity (IG/ID=1.04), high kinetic limiting current (11.71 mAcm-2) and more positive onset potential (-0.106 V) compared to metal-free NPC nanoparticles (-0.295V) which make it high efficient ORR metal-free catalysts in alkaline solution. This study may pave the way of feasibly designing iron and nitrogen containing carbon materials (Fe-N-C) for highly efficient oxygen reduction electro-catalysis.

Keywords: Electro-catalyst, mesopore structure, oxygen reduction reaction, soft-template.

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Authors: Young Nam Chun, Mun Sup Lim

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Carbon dioxide and methane, the major components of biomass pyrolysis/gasification gas and biogas, top the list of substances that cause climate change, but they are also among the most important renewable energy sources in modern society. The purpose of this study is to convert carbon dioxide and methane into high-quality energy using char and commercial activated carbon obtained from biomass pyrolysis as a microwave receptor. The methane reforming process produces hydrogen and carbon. This carbon is deposited in the pores of the microwave receptor and lowers catalytic activity, thereby reducing the methane conversion rate. The deposited carbon was removed by carbon gasification due to the supply of carbon dioxide, which solved the problem of microwave receptor inactivity. In particular, the conversion rate remained stable at over 90% when the ratio of carbon dioxide to methane was 1:1. When the reforming results of carbon dioxide and methane were compared after fabricating nickel and iron catalysts using commercial activated carbon as a carrier, the conversion rate was higher in the iron catalyst than in the nickel catalyst and when no catalyst was used. 

Keywords: Microwave, gas reforming, greenhouse gas, microwave receptor, catalyst.

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Authors: Zhiqiang Xu, Hongfang Ma, Haitao Zhang, Weixin Qian, Weiyong Ying

Abstract:

SSZ-13 materials with different Si/Al ratio were prepared by varying the composition of aluminosilicate precursor solutions upon hydrothermal treatment at 150 °C. The Si/Al ratio of the initial system was systematically changed from 12.5 to infinity in order to study the limits of Al composition in precursor solutions for constructing CHA structure. The intermediates and final products were investigated by complementary techniques such as XRD, HRTEM, FESEM, and chemical analysis. NH₃-TPD was used to study the Brønsted acidity of SSZ-13 samples with different Si/Al ratios. The effect of the Si/Al ratio on the precursor species, ultimate crystal size, morphology and yield was investigated. The results revealed that Al species determine the nucleation rate and the number of nuclei, which is tied to the morphology and yield of SSZ-13. The size of SSZ-13 increased and the yield decreased as the Si/Al ratio was improved. Varying Si/Al ratio of the initial system is a facile, commercially viable method of tailoring SSZ-13 crystal size and morphology. Furthermore, SSZ-13 materials with different Si/Al ratio were tested as catalysts for the methanol to olefins (MTO) reaction at 350 °C. SSZ-13 with the Si/Al ratio of 35 shows the best MTO catalytic performance.

Keywords: Crystallization, MTO, Si/Al ratio, SSZ-13.

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Authors: Yusmeeraz Yusof, Yoshiyuki Yanagimoto, Shigeyasu Uno, Kazuo Nakazato

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We demonstrate a nonfaradaic electrochemical impedance spectroscopy measurement of biochemically modified gold plated electrodes using a two-electrode system. The absence of any redox indicator in the impedance measurements provide more precise and accurate characterization of the measured bioanalyte at molecular resolution. An equivalent electrical circuit of the electrodeelectrolyte interface was deduced from the observed impedance data of saline solution at low and high concentrations. The detection of biomolecular interactions was fundamentally correlated to electrical double-layer variation at modified interface. The investigations were done using 20mer deoxyribonucleic acid (DNA) strands without any label. Surface modification was performed by creating mixed monolayer of the thiol-modified single-stranded DNA and a spacer thiol (mercaptohexanol) by a two-step self-assembly method. The results clearly distinguish between the noncomplementary and complementary hybridization of DNA, at low frequency region below several hundreds Hertz.

Keywords: Biosensor, electrical double-layer, impedance spectroscopy, label free DNA.

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Authors: Tossaporn Jindarat, Siriporn Jongpatiwut, Somchai Osuwan, Suchada Butnark

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Deoxygenation of beef fat for the production of hydrogenated biodiesel is investigated in a high pressure continuous flow fixed bed reactor over palladium-supported mesoporous titania catalyst synthesized via a combined single-step sol-gel process with surfactant-assisted templating method (SATM). The catalyst possessed a mesoporous charactheristic with high surface area and narrow pore size distribution. The main products of all Pd/TiO2 catalysts are n-heptadecane (n-C17) and n-pentadecane (n-C15) resulting from decarbonylation reaction. Pd/TiO2 catalyst synthesized via a combined single-step sol-gel process with SATM (SSSG) gave higher activity and selectivity to the desired products when compared to IWI/SG-TiO2 and IWI/P25-TiO2, respectively. SSSG catalyst gave the average conversion up to 80-90 % and 80 % for the selectivity in diesel range hydrocarbons. This result may cause by the higher surface area and the ability in dispersion of palladium ion in mesoporous of TiO2 during sol-gel process.

Keywords: Beef fat, Deoxygenation, Hydrogenated biodiesel, Pd/TiO2

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Authors: Wei-Da Toh, Yuan Gao, Minkyu Je

Abstract:

In this paper, an energy efficient digital baseband circuit for piezoelectric (PE) harvester powered batteryless remote control system is presented. Pulse mode PE harvester, which provides short duration of energy, is adopted to replace conventional chemical battery in wireless remote controller. The transmitter digital baseband repeats the control command transmission once the digital circuit is initiated by the power-on-reset. A power efficient data frame format is proposed to maximize the transmission repetition time. By using the proposed frame format and receiver clock and data recovery method, the receiver baseband is able to decode the command even when the received data has 20% error. The proposed transmitter and receiver baseband are implemented using FPGA and simulation results are presented.

Keywords: Clock and Data Recovery (CDR), Correlator, Digital Baseband, Gold Code, Power-On-Reset.

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Authors: Heshalini Rajagopal, Li Sze Chow, Raveendran Paramesran

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Magnetic Resonance Imaging (MRI) is one of the most important medical imaging modality. Subjective assessment of the image quality is regarded as the gold standard to evaluate MR images. In this study, a database of 210 MR images which contains ten reference images and 200 distorted images is presented. The reference images were distorted with four types of distortions: Rician Noise, Gaussian White Noise, Gaussian Blur and DCT compression. The 210 images were assessed by ten subjects. The subjective scores were presented in Difference Mean Opinion Score (DMOS). The DMOS values were compared with four FR-IQA metrics. We have used Pearson Linear Coefficient (PLCC) and Spearman Rank Order Correlation Coefficient (SROCC) to validate the DMOS values. The high correlation values of PLCC and SROCC shows that the DMOS values are close to the objective FR-IQA metrics.

Keywords: Medical Resonance (MR) images, Difference Mean Opinion Score (DMOS), Full Reference Image Quality Assessment (FR-IQA).

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Authors: Mária Stachová, Lukáš Sobíšek

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Data mining incorporates a group of statistical methods used to analyze a set of information, or a data set. It operates with models and algorithms, which are powerful tools with the great potential. They can help people to understand the patterns in certain chunk of information so it is obvious that the data mining tools have a wide area of applications. For example in the theoretical chemistry data mining tools can be used to predict moleculeproperties or improve computer-assisted drug design. Classification analysis is one of the major data mining methodologies. The aim of thecontribution is to create a classification model, which would be able to deal with a huge data set with high accuracy. For this purpose logistic regression, Bayesian logistic regression and random forest models were built using R software. TheBayesian logistic regression in Latent GOLD software was created as well. These classification methods belong to supervised learning methods. It was necessary to reduce data matrix dimension before construct models and thus the factor analysis (FA) was used. Those models were applied to predict the biological activity of molecules, potential new drug candidates.

Keywords: data mining, classification, drug design, QSAR

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Authors: Tatyana Alexandrova, Alexandr Alexandrov, Nadezhda Nikolaeva

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A problem of complex mineral resources development is urgent and priority, it is aimed at realization of the processes of their ecologically safe development, one of its components is revealing the influence of the forms of element compounds in raw materials and in the processing products. In view of depletion of the precious metal reserves at the traditional deposits in the XXI century the large-size open cast deposits, localized in black shale strata begin to play the leading role. Carbonaceous (black) shales carry a heightened metallogenic potential. Black shales with high content of carbon are widely distributed within the scope of Bureinsky massif. According to academician Hanchuk`s data black shales of Sutirskaya series contain generally PGEs native form. The presence of high absorptive towards carbonaceous matter gold and PGEs compounds in crude ore results in decrease of valuable components extraction because of their sorption into dissipated carbonaceous matter.

Keywords: Сarbonaceous rocks, bitumens, precious metals, concentration, extraction.

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Authors: Tessy Badriyah, Jim S. Briggs, Dave R. Prytherch

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It is well known that Logistic Regression is the gold standard method for predicting clinical outcome, especially predicting risk of mortality. In this paper, the Decision Tree method has been proposed to solve specific problems that commonly use Logistic Regression as a solution. The Biochemistry and Haematology Outcome Model (BHOM) dataset obtained from Portsmouth NHS Hospital from 1 January to 31 December 2001 was divided into four subsets. One subset of training data was used to generate a model, and the model obtained was then applied to three testing datasets. The performance of each model from both methods was then compared using calibration (the χ2 test or chi-test) and discrimination (area under ROC curve or c-index). The experiment presented that both methods have reasonable results in the case of the c-index. However, in some cases the calibration value (χ2) obtained quite a high result. After conducting experiments and investigating the advantages and disadvantages of each method, we can conclude that Decision Trees can be seen as a worthy alternative to Logistic Regression in the area of Data Mining.

Keywords: Decision Trees, Logistic Regression, clinical outcome, risk of mortality.

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Authors: Dalia Angeles-Wedler, Katrin Mackenzie, Frank-Dieter Kopinke

Abstract:

Palladium-catalyzed hydrodechlorination is a promising alternative for the treatment of environmentally relevant water bodies, such as groundwater, contaminated with chlorinated organic compounds (COCs). In the aqueous phase hydrodechlorination of COCs, Pd-based catalysts were found to have a very high catalytic activity. However, the full utilization of the catalyst-s potential is impeded by the sensitivity of the catalyst to poisoning and deactivation induced by reduced sulfur compounds (e.g. sulfides). Several regenerants have been tested before to recover the performance of sulfide-fouled Pd catalyst. But these only delivered partial success with respect to re-establishment of the catalyst activity. In this study, the deactivation behaviour of Pd/Al2O3 in the presence of sulfide was investigated. Subsequent to total deactivation the catalyst was regenerated in the aqueous phase using potassium permanganate. Under neutral pH condition, oxidative regeneration with permanganate delivered a slow recovery of catalyst activity. However, changing the pH of the bulk solution to acidic resulted in the complete recovery of catalyst activity within a regeneration time of about half an hour. These findings suggest the superiority of permanganate as regenerant in re-activating Pd/Al2O3 by oxidizing Pd-bound sulfide.

Keywords: Deactivation, hydrodechlorination, Pd catalyst, regeneration.

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