Search results for: Hydrogen atom

Authors: S. Rodosik, J. P. Poirot-Crouvezier, Y. Bultel

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With the expansion of the hydrogen economy, Proton Exchange Membrane Fuel Cell (PEMFC) systems are often presented as promising energy converters suitable for transport applications. However, reaching a durability of 5000 h recommended by the U.S. Department of Energy and decreasing system cost are still major hurdles to their development. In order to increase the system efficiency and simplify the system without affecting the fuel cell lifetime, an architecture called alternative fuel feeding has been developed. It consists in a fuel cell stack divided into two parts, alternatively fed, implemented on a 5-kW system for real scale testing. The operation strategy can be considered close to Dead End Anode (DEA) with specific modifications to avoid water and nitrogen accumulation in the cells. The two half-stacks are connected in series to enable each stack to be alternatively fed. Water and nitrogen accumulated can be shifted from one half-stack to the other one according to the alternative feeding frequency. Thanks to the homogenization of water vapor along the stack, water management was improved. The operating conditions obtained at system scale are close to recirculation without the need of a pump or an ejector. In a first part, a performance comparison with the DEA strategy has been performed. At high temperature and low pressure (80°C, 1.2 bar), performance of alternative fuel feeding was higher, and the system efficiency increased. In a second part, in order to highlight the benefits of the architecture on the fuel cell lifetime, two durability tests, lasting up to 1000h, have been conducted. A test on the 5-kW system has been compared to a reference test performed on a test bench with a shorter stack, conducted with well-controlled operating parameters and flow-through hydrogen strategy. The durability test is based upon the Fuel Cell Dynamic Load Cycle (FC-DLC) protocol but adapted to the system limitations: without OCV steps and a maximum current density of 0.4 A/cm². In situ local measurements with a segmented S++® plate performed all along the tests, showed a more homogeneous distribution of the current density with alternative fuel feeding than in flow-through strategy. Tests performed in this work enabled the understanding of this architecture advantages and drawbacks. Alternative fuel feeding architecture appeared to be a promising solution to ensure the humidification function at the anode side with a simplified fuel cell system.

Keywords: automotive conditions, durability, fuel cell system, proton exchange membrane fuel cell, stack architecture

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Authors: F. Jafari, S. GharehzadehShirazi, S. Khodabakhshi

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An efficient, simple, and environmentally benign procedure for the one-pot synthesis of dicoumarols was reported. The reaction entails the condensation of aryl glyoxals and 4-hydroxyxoumarin in the presence of catalytic amount of zinc oxide nanoparticles (ZnO NPs) as recyclable catalyst in aqueous media. High product yields and use of clean conditions are important factors of green chemistry.Part of our continued interest to achieve high atom economic reactions by the use safe catalysts. The reaction mixture was refluxed with catalytic amount (3 mol%) of zinc oxide nanoparticles.Reducing the amount of toxic waste and byproducts arising from chemical reactions is an important issue in the context of green chemistry. In comparison with commonly organic solvents, the aqueous media is cheaper and more environmentally friendly. Avoiding the use of organic solvents is an important way to prevent waste in chemical processes. In the context of green and sustainable chemistry, one ofthe most promising approaches is the use of water as the reaction media. In recent years, there has been increasing recognition that water is an attractive media for manyorganic reactions. Using water continues to attract wide attention among synthetic chemists in the design of new synthetic methods.

Keywords: zinc oxide, dicoumarol, aryl glyoxal, green chemistry, catalyst

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Authors: Saeed Otarod

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In a different simple and straight forward analysis a closed-form integral solution is found for nonhomogeneous second order linear ordinary differential equations, in terms of a particular solution of their corresponding homogeneous part. To find the particular solution of the homogeneous part, the equation is transformed into a simple Riccati equation from which the general solution of non-homogeneouecond order differential equation, in the form of a closed integral equation is inferred. The method works well in manyimportant cases, such as Schrödinger equation for hydrogen-like atoms. A non-homogenous second order linear differential equation has been solved as an extra example

Keywords: explicit, linear, differential, closed form

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Authors: Abhishek Kumar

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X70 pipeline steel was electrochemically charged with hydrogen for different durations in order to find crack nucleation and propagation sites. After 3 hours charging, suitable regions for crack initiation and propagation were found. These regions were studied by OM, SEM, EDS and later Vicker hardness test was done. The results brought out that HIC cracks nucleated from regions rich of inclusions and further propagated through the segregation area of some elements, such as manganese, carbon, silicon and sulfur. It is worth-mentioning that all these potential sites for crack nucleation and propagation appeared at the centre of cross section of the specimens. Additionally, cracked area has harder phase than the non-cracked area which was confirmed by hardness test.

Keywords: X70 steel, morphology of inclusions, SEM/EDS/OM, simulation, statistical data

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Authors: Ying Weiyong

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The micro/mesoporous core-shell composites compromising SSZ-13 cores and mesoporous silica shells were synthesized successfully with the soft template of cetytrimethylammonium. The shell thickness could be tuned from 25 nm to 100 nm by varying the TEOS/SSZ-13 ratio. The BET and SEM results show the core-shell composites possessing the tunable surface area (544.7-811.0 m2/g) with plenty of mesopores (2.7 nm). The acidity intensity of the strong acid sites on SSZ-13 was remarkably impaired with the decoration of the mesoporous silica shell, which leads to the suppression of the hydrogen transfer reaction in MTO reaction. The micro/mesoporous core-shell composites exhibit better methanol to olefins reaction performance with a prolonged lifetime and the improvement of light olefins selectivity.

Keywords: core-shell, mesoporous silica, methanol to olefins, SSZ-13

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Authors: Masauso Moses Phiri

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Frequent glucose monitoring is essential to the management of diabetes. Plasmonic enzyme-based glucose biosensors have the advantages of greater specificity, simplicity and rapidity. The aim of this study was to develop a rapid plasmonic colorimetric glucose biosensor based on biocatalytic enlargement of AuNS guided by GOx. Gold nanoparticles of 18 nm in diameter were synthesized using the citrate method. Using these as seeds, a modified seeded method for the synthesis of monodispersed gold nanostars was followed. Both the spherical and star-shaped nanoparticles were characterized using ultra-violet visible spectroscopy, agarose gel electrophoresis, dynamic light scattering, high-resolution transmission electron microscopy and energy-dispersive X-ray spectroscopy. The feasibility of a plasmonic colorimetric assay through growth of AuNS by silver coating in the presence of hydrogen peroxide was investigated by several control and optimization experiments. Conditions for excellent sensing such as the concentration of the detection solution in the presence of 20 µL AuNS, 10 mM of 2-(N-morpholino) ethanesulfonic acid (MES), ammonia and hydrogen peroxide were optimized. Using the optimized conditions, the glucose assay was developed by adding 5mM of GOx to the solution and varying concentrations of glucose to it. Kinetic readings, as well as color changes, were observed. The results showed that the absorbance values of the AuNS were blue shifting and increasing as the concentration of glucose was elevated. Control experiments indicated no growth of AuNS in the absence of GOx, glucose or molecular O₂. Increased glucose concentration led to an enhanced growth of AuNS. The detection of glucose was also done by naked-eye. The color development was near complete in ± 10 minutes. The kinetic readings which were monitored at 450 and 560 nm showed that the assay could discriminate between different concentrations of glucose by ± 50 seconds and near complete at ± 120 seconds. A calibration curve for the qualitative measurement of glucose was derived. The magnitude of wavelength shifts and absorbance values increased concomitantly with glucose concentrations until 90 µg/mL. Beyond that, it leveled off. The lowest amount of glucose that could produce a blue shift in the localized surface plasmon resonance (LSPR) absorption maxima was found to be 10 – 90 µg/mL. The limit of detection was 0.12 µg/mL. This enabled the construction of a direct sensitivity plasmonic colorimetric detection of glucose using AuNS that was rapid, sensitive and cost-effective with naked-eye detection. It has great potential for transfer of technology for point-of-care devices.

Keywords: colorimetric, gold nanostars, glucose, glucose oxidase, plasmonic

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Authors: Kiran P. Chadayamuri, Saransh Bagdi

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Increasing imbalance between energy supply and demand has made nations and companies involved in the energy sector to boost up their research and find suitable solutions. With the high rates at which conventional oil and gas resources are depleting, efficient exploration and exploitation of heavy oil could just be the answer. Heavy oil may be defined as crude oil having API gravity value of less than 20⁰. They are highly viscous, have low hydrogen to carbon ratios and are known to produce high carbon residues. They have high contents of asphaltenes, heavy metals, sulphur and nitrogen in them. Due to these properties extraction, transportation and refining of crude oil have its share of challenges. Lack of suitable technology has hindered its production in the past, but now things are going in a more positive direction. The aim of this paper is to study the various advantages of heavy oil, associated limitations and its feasibility as a fuel of the future.

Keywords: energy, heavy oil, fuel, future

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Authors: Lisa Shambare, Jean Mulopo, Sehliselo Ndlovu

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One of the major challenges of sustainable development is promoting an industry which is both ecologically durable and economically viable. This requires processes that are material and energy efficient whilst also being able to limit the production of waste and toxic effluents through effective methods of process synthesis and intensification. In South Africa and globally, both miniaturisation and technological advances have substantially increased the amount of electronic wastes (e-waste) generated annually. Vast amounts of e-waste are being generated yearly with only a minute quantity being recycled officially. The passion for electronic devices cannot ignore the scarcity and cost of mining the noble metal resources which contribute significantly to the efficiency of most electronic devices. It has hence become imperative especially in an African context that sustainable strategies which are environmentally friendly be developed for recycling of the noble metals from e-waste. This paper investigates the recovery of gold, silver and palladium from electronic wastes, which consists of a vast array of metals, using ionic liquids which have the potential of reducing the gaseous and aqueous emissions associated with existing hydrometallurgical and pyrometallurgical technologies while also maintaining the economy of the overall recycling scheme through solvent recovery. The ionic liquids 1-butyl-3-methyl imidazolium hydrogen sulphate (BmimHSO4) which behaves like a protic acid and was used in the present research for the selective leaching of gold and silver from e-waste. Different concentrations of the aqueous ionic liquid were used in the experiments ranging from 10% to 50%. Thiourea was used as the complexing agent in the investigation with Fe3+ as the oxidant. The pH of the reaction was maintained in the range of 0.8 to 1.5. The preliminary investigations conducted were successful in the leaching of silver and palladium at room temperature with optimum results being at 48hrs. The leaching results could not be explained because of the leaching of palladium with the absence of gold. Hence a conclusion could not be drawn and there was the need for further experiments to be run. The leaching of palladium was carried out with hydrogen peroxide as oxidant and 1-butyl-3-methyl imidazolium chloride (BmimCl) as the solvent. The experiments at carried out at a temperature of 60 degrees celsius and a very low pH. The chloride ion was used to complex with palladium metal. From the preliminary results, it could be concluded that pretreatment of the treatment e-waste was necessary to improve the efficiency of the metal recovery process. A conclusion could not be drawn for the leaching experiments.

Keywords: BmimCl, BmimHSO4, gold, palladium, silver

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Authors: Taimur Khan, Zakirullah, Muhammad Shahab

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The SARS-CoV-2 variant BA.2.86 (Omicron) has emerged with unique mutations that may increase its transmission and infectivity. This study investigates how these mutations alter the Omicron receptor-binding domain's interaction network and dynamic properties (RBD) compared to the wild-type virus, focusing on its binding affinity to the human ACE2 (hACE2) receptor. Protein-protein docking and all-atom molecular dynamics simulations were used to analyze structural and dynamic differences. Despite the structural similarity to the wild-type virus, the Omicron variant exhibits a distinct interaction network involving new residues that enhance its binding capacity. The dynamic analysis reveals increased flexibility in the RBD, particularly in loop regions crucial for hACE2 interaction. Mutations significantly alter the secondary structure, leading to greater flexibility and conformational adaptability compared to the wild type. Binding free energy calculations confirm that the Omicron RBD has a higher binding affinity (-70.47 kcal/mol) to hACE2 than the wild-type RBD (-61.38 kcal/mol). These results suggest that the altered interaction network and enhanced dynamics of the Omicron variant contribute to its increased infectivity, providing insights for the development of targeted therapeutics and vaccines.

Keywords: SARS-CoV-2, molecular dynamic simulation, receptor binding domain, vaccine

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Authors: El Hatka Hicham, Hafidi Youssef, Saghiri Khalid, Ittobane Najim

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Flexible polyurethane foam (FPUF) is a low-density cellular material generally used as a cushioning material in many applications such as furniture, bedding, packaging, etc. It is commercially produced during a continuous process, where a reactive mixture of foam chemicals is poured onto a moving conveyor. FPUFs are produced by the catalytic balancing of two reactions involved, the blowing reaction (isocyanate-water) and the gelation reaction (isocyanate-polyol). The microstructure of FPUF is generally composed of soft phases (polyol phases) and rigid domains that separate into two domains of different sizes: the rigid polyurea microdomains and the macrodomains (larger aggregates). The morphological features of FPUF are strongly influenced by the phase separation morphology that plays a key role in determining the global FPUF properties. This phase-separated morphology results from a thermodynamic incompatibility between soft segments derived from aliphatic polyether and hard segments derived from the commonly used aromatic isocyanate. In order to improve the properties of FPUF against the different stresses faced by this material during its use, we report in this work a study of the phase separation phenomenon in FPUF that has been examined using SAXS WAXS and FTIR. Indeed, we have studied with these techniques the effect of water, isocyanates, and alkaline chlorides on the phase separation behavior. SAXS was used to study the morphology of the microphase separated, WAXS to examine the nature of the hard segment packing, and FTIR to investigate the hydrogen bonding characteristics of the materials studied. The prepared foams were shown to have different levels of urea phase connectivity; the increase in water content in the FPUF formulation leads to an increase in the amount of urea formed and consequently the increase of the size of urea aggregates formed. Alkali chlorides (NaCl, KCl, and LiCl) incorporated into FPUF formulations show that is the ability to prevent hydrogen bond formation and subsequently alter the rigid domains. FPUFs prepared by different isocyanate structures showed that urea aggregates are difficult to be formed in foams prepared by asymmetric diisocyanate, while are more easily formed in foams prepared by symmetric and aliphatic diisocyanate.

Keywords: flexible polyurethane foam, hard segments, phase separation, soft segments

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Authors: Sujata Sharma, Avinash Singh, Lovely Gautam, Pradeep Sharma, Mau Sinha, Asha Bhushan, Punit Kaur, Tej P. Singh

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Peptidyl-tRNA hydrolase (Pth) Pth is an essential bacterial enzyme that catalyzes the release of free tRNA and peptide moeities from peptidyl tRNAs during stalling of protein synthesis. In order to design inhibitors of Pth from Pseudomonas aeruginosa (PaPth), we have determined the structures of PaPth in its native state and in the bound states with two compounds, amino acylate-tRNA analogue (AAtA) and 5-azacytidine (AZAC). The peptidyl-tRNA hydrolase gene from Pseudomonas aeruginosa was amplified by Phusion High-Fidelity DNA Polymerase using forward and reverse primers, respectively. The E. coliBL21 (λDE3) strain was used for expression of the recombinant peptidyl-tRNA hydrolase from Pseudomonas aeruginosa. The protein was purified using a Ni-NTA superflow column. The crystallization experiments were carried out using hanging drop vapour diffusion method. The crystals diffracted to 1.50 Å resolution. The data were processed using HKL-2000. The polypeptide chain of PaPth consists of 194 amino acid residues from Met1 to Ala194. The centrally located β-structure is surrounded by α-helices from all sides except the side that has entrance to the substrate binding site. The structures of the complexes of PaPth with AAtA and AZAC showed the ligands bound to PaPth in the substrate binding cleft and interacted with protein atoms extensively. The residues that formed intermolecular hydrogen bonds with the atoms of AAtA included Asn12, His22, Asn70, Gly113, Asn116, Ser148, and Glu161 of the symmetry related molecule. The amino acids that were involved in hydrogen bonded interactions in case of AZAC included, His22, Gly113, Asn116, and Ser148. As indicated by fittings of two ligands and the number of interactions made by them with protein atoms, AAtA appears to be a more compatible with the structure of the substrate binding cleft. However, there is a further scope to achieve a better stacking than that of O-tyrosyl moiety because it is not still ideally stacked. These observations about the interactions between the protein and ligands have provided the information about the mode of binding of ligands, nature and number of interactions. This information may be useful for the design of tight inhibitors of Pth enzymes.

Keywords: peptidyl tRNA hydrolase, Acinetobacter baumannii, Pth enzymes, O-tyrosyl

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Authors: Saleh O. Allehabi, V. A. Dzubaa, V. V. Flambaum, Jiguang Li, A. V. Afanasjev, S. E. Agbemava

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Recently developed versions of the configuration method for open shells, configuration interaction with perturbation theory (CIPT), and configuration interaction with many-body perturbation theory (CI+MBPT) techniques are used to study the electronic structure of Er, Fm, and No atoms. Excitation energies of odd states connected to the even ground state by electric dipole transitions, the corresponding transition rates, isotope shift, hyperfine structure, ionization potentials, and static scalar polarizabilities are calculated. The way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (RMS) radius, e.g., a parameter of quadrupole deformation β, is demonstrated. In nuclei with spin > 1/2, parameter β is extracted from the quadrupole hyperfine structure. With zero nuclear spin or spin 1/2, it is impossible since quadrupole zero, so a different method was developed. The measurements of at least two atomic transitions are needed to disentangle the contributions of the changes in deformation and nuclear RMS radius into field isotopic shift. This is important for testing nuclear theory and for searching for the hypothetical island of stability. Fm and No are heavy elements approaching the superheavy region, for which the experimental data are very poor, only seven lines for the Fm element and one line for the No element. Since Er and Fm have similar electronic structures, calculations for Er serve as a guide to the accuracy of the calculations. Twenty-eight new levels of Fm atom are reported.

Keywords: atomic spectra, electronic transitions, isotope effect, electron correlation calculations for atoms

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Authors: Sahar Heidary, Ramin Ghasemi Shayan

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The overall goal Monte Carlo N-atom radioactivity transference PC program (MCNP4C) was done for the regeneration of x-ray groups in diagnostic radiology and mammography. The electrons were transported till they slow down and stopover in the target. Both bremsstrahlung and characteristic x-ray creation were measured in this study. In this issue, the x-ray spectra forecast by several computational models recycled in the diagnostic radiology and mammography energy kind have been calculated by appraisal with dignified spectra and their outcome on the scheming of absorbed dose and effective dose (ED) told to the adult ORNL hermaphroditic phantom quantified. This comprises practical models (TASMIP and MASMIP), semi-practical models (X-rayb&m, X-raytbc, XCOMP, IPEM, Tucker et al., and Blough et al.), and Monte Carlo modeling (EGS4, ITS3.0, and MCNP4C). Images got consuming synchrotron radiation (SR) and both screen-film and the CR system were related with images of the similar trials attained with digital mammography equipment. In sight of the worthy feature of the effects gained, the CR system was used in two mammographic inspections with SR. For separately mammography unit, the capability acquiesced bilateral mediolateral oblique (MLO) and craniocaudal(CC) mammograms attained in a woman with fatty breasts and a woman with dense breasts. Referees planned the common groups and definite absences that managed to a choice to miscarry the part that formed the scientific imaginings.

Keywords: mammography, monte carlo, effective dose, radiology

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Authors: A. M. Tahsini

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Computational study of two dimensional supersonic reacting hydrogen-air flows is performed to investigate the nitrogen effects on ignition delay time for premixed and diffusion flames. Chemical reaction is treated using detail kinetics and the advection upstream splitting method is used to calculate the numerical inviscid fluxes. The results show that only in the stoichiometric condition for both premixed and diffusion flames, there is monotone dependency of the ignition delay time to the nitrogen addition. In other situations, the optimal condition from ignition viewpoint should be found using numerical investigations.

Keywords: diffusion flame, ignition delay time, mixing layer, numerical simulation, premixed flame, supersonic flow

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Authors: Nagwa Mourad Abdelazeem, Marwa El-hussieny

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Multicomponent reactions (MCRs), one-pot reactions form products from more than two different starting compounds. (MCRs) are ideal reaction systems leading to high structural diversity and molecular complexity through a single transformation. (MCRs) have a lot of advantage such as higher yield, less waste generation, use of readily available starting materials and high atom. (MCRs) provide a rapid process for efficient synthesis of key structures in discovery of drug on the other hand silica sulfuric acid (SSA) has been used as an efficient heterogeneous catalyst for many organic transformations. (SSA) is low cost, ease of preparation, catalyst recycling, and ease of handling, so in this article we used 2-(thiophen-2-yl)-1H-indole, N-substituted anilines and aldehyde in the presence of silica sulfuric acid (SSA) as a catalyst in water as solvent at room temperature to prepare 3,3'-(phenylmethylene)bis(2-(thiophen-2-yl)-1H-indole) and N-methyl-4-(phenyl(2-(thiophen-2-yl)-1H-indol-3-yl)methyl)aniline derivatives Via one-pot reaction. Compound 2-(thiophen-2-yl)-1H-indole belongs to the ubiquitous class of indoles which enjoy broad synthetic, biological and industrial applications ]. Cancer is considered the first or second most common reason of death all through the world. So the synthesized compounds will be tested as anticancer. We expected the synthesized compounds will give good results comparison to the reference drug.

Keywords: aldehydes, aza-friedel-crafts reaction, indole, multicomponent reaction

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Authors: M. Zielina, W. Dabrowski, E. Radziszewska-Zielina

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Several different cements have been tested to evaluate their potential to leach calcium, chromium and aluminum ions in soft water environment. The research allows comparing some different cements in order to the potential risk of water contamination. This can be done only in the same environment. To reach the results in reasonable short time intervals and to make heavy metals measurements with high accuracy, demineralized water was used. In this case the conditions of experiments are far away from the water supply practice, but short time experiments and measurably high concentrations of elements in the water solution are an important advantage. Moreover leaching mechanisms can be recognized, our experiments reported here refer to this kind of cements evaluation.

Keywords: concrete corrosion, hydrogen sulfide, odors, reinforced concrete sewers, sewerage

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Authors: T. Rajamäki

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In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

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Authors: S. Tayyebi, F. Mirjalili, H. Samadi, A. Nemati

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In this study, hydroxyapatite-Alumina nano composite powder, containing 15,20 and 25% weight percent of reinforced alumina were prepared by chemical precipitation from the reaction between calcium nitrate tetrahydrate and di-ammonium hydrogen phosphate with ratio of Ca / p = 1.67 and different percentage of aluminum nitrate nona hydrate in different pH of 9,10 and 11. The microstructure and thermal stability of samples were measured by X-ray diffraction (XRD), infrared spectroscopy (FT-IR) and transmission electron microscopy (TEM). The results showed that the presence of reinforced alumina phase reduced the degree of crystallinity of hydroxyapatite phase and increased its decomposition to tricalcium phosphate phase. Microstructural analysis showed that the hydroxyapatite-alumina nano composite powder was obtained with spherical shape and size of less than 100 nm.

Keywords: biomaterial, hydroxyapatite, alumina, nano composite, precipitation method

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Authors: Pesaru Vigneshwar Reddy, Parvathaneni Pavan

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Green organic chemistry which is the latest and one of the most researched topics now-a- days has been in demand since 1990’s. Majority of the research in green organic chemistry chemicals are some of the important starting materials for greater number of major chemical industries. The production of organic chemicals has raw materials (or) reagents for other application is major sector of manufacturing polymers, pharmaceuticals, pesticides, paints, artificial fibers, food additives etc. organic synthesis on a large scale compound to the labratory scale, involves the use of energy, basic chemical ingredients from the petro chemical sectors, catalyst and after the end of the reaction, seperation, purification, storage, packing distribution etc. During these processes there are many problems of health and safety for workers in addition to the environmental problems caused there by use and deposition as waste. Green chemistry with its 12 principles would like to see changes in conventional way that were used for decades to make synthetic organic chemical and the use of less toxic starting materials. Green chemistry would like to increase the efficiency of synthetic methods, to use less toxic solvents, reduce the stage of synthetic routes and minimize waste as far as practically possible. In this way, organic synthesis will be part of the effort for sustainable development Green chemistry is also interested for research and alternatives innovations on many practical aspects of organic synthesis in the university and research labaratory of institutions. By changing the methodologies of organic synthesis, health and safety will be advanced in the small scale laboratory level but also will be extended to the industrial large scale production a process through new techniques. The three key developments in green chemistry include the use of super critical carbondioxide as green solvent, aqueous hydrogen peroxide as an oxidising agent and use of hydrogen in asymmetric synthesis. It also focuses on replacing traditional methods of heating with that of modern methods of heating like microwaves traditions, so that carbon foot print should reduces as far as possible. Another beneficiary of this green chemistry is that it will reduce environmental pollution through the use of less toxic reagents, minimizing of waste and more bio-degradable biproducts. In this present paper some of the basic principles, approaches, and early achievements of green chemistry has a branch of chemistry that studies the laws of passing of chemical reactions is also considered, with the summarization of green chemistry principles. A discussion about E-factor, old and new synthesis of ibuprofen, microwave techniques, and some of the recent advancements also considered.

Keywords: energy, e-factor, carbon foot print, micro-wave, sono-chemistry, advancement

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Authors: Ming-Kwei Lee, Chih-Feng Yen

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The electrical characteristics of liquid phase deposited silicon oxynitride film on ammonium sulfide treated p-type (100) gallium arsenide substrate were investigated. Hydrofluosilicic acid, ammonia and boric acid aqueous solutions were used as precursors. The electrical characteristics of silicon oxynitride film are much improved on gallium arsenide substrate with ammonium sulfide treatment. With post-metallization annealing, hydrogen ions can further passivate defects in SiON/GaAs film and interface. The leakage currents can reach 7.1 × 10-8 and 1.8 × 10-7 at ± 2 V. The dielectric constant and effective oxide charges are 5.6 and -5.3 × 1010 C/cm2, respectively. The hysteresis offset of hysteresis loop is merely 0.09 V.

Keywords: liquid phase deposition, SiON, GaAs, PMA, (NH4)2S

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Authors: Akila Tayeb-Benmachiche, Saber-Mustapha Zendaoui, Salah-Eddine Bouaoud, Bachir Zouchoune

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The variation of the metal coordination site in π-coordinated polycyclic aromatic hydrocarbons (PAH) corresponds to the haptotropic rearrangement or haptotropic migration in which the metal fragment MLn is considered as the moveable moiety that is shifted between two rings of polycyclic or heteropolycyclic ligands. These structural characteristics and dynamical properties give to this category of transition metal complexes a considerable interest. We have investigated the coordination and the haptotropic shifts of (CO)3Ti and CpV moieties over the phenanthridine aromatic system and according to the metal atom nature. The optimization of (CO)3Ti(PHND) and CpV(PHND), using the Amsterdam Density Functional (ADF) program, without a symmetrical restriction of geometry gives an η6 coordination mode of the C6 and C5N rings, which in turn give rise to a six low-lying deficient 16-MVE of each (CO)3Ti(PHND) and CpV(PHND) structure (three singlet and three triplet state structures for Ti complexes and three triplet and three quintet state structures for V complexes). Thus, the η6–η6 haptotropic migration of the metal fragment MLn from the terminal C6 ring to the central C5N ring has been achieved by a loss of energy. However, its η6–η6 haptotropic migration from central C5N ring to the terminal C6 rings has been accomplished by a gain of energy. These results show the capability of the phenanthridine ligand to adapt itself to the electronic demand of the metal in agreement with the nature of the metal–ligand bonding and demonstrate that this theoretical study can also be applied to large fused π-systems.

Keywords: electronic structure, bonding analysis, density functional theory, coordination chemistry haptotropic migration

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Authors: Pankaj Kumar Das, Niranjan Kumar, Prasun Chakraborti

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Temperature dependent tribologiocal properties of nuclear grade turbostatic graphite were studied using 100Cr6 steel counterbody. High value of friction coefficient (0.25) and high wear loss was observed at room temperature and this value decreased to 0.1 at 150oC. Consequently, wear loss is also decreased. Such behavior is explained by oxidation/vaporization of graphite and water molecules. At room temperature, the adsorbed water in graphite does not decompose and effect of passivation mechanism does not work. However, at 150oC, the water decomposed into OH, atomic hydrogen and oxygen which efficiently passivates the carbon dangling bonds. This effect is known to decrease the energy of the contact and protect against abrasive wear.

Keywords: high temperature tribology, oxidation, turbostratic graphite, wear

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Authors: B. M. Patil

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Calcium Zirconate (CaZrO3) has high protonic conductivities at elevated temperature in water or hydrogen atmosphere. Undoped calcium zirconate acts as a p-type semiconductor in air. In this paper, we reported synthesis of CaZrO3 nanoparticles via modified molecular precursor method. The precursor calcium zirconium oxalate (CZO) was synthesized by exchange reaction between freshly generated aqueous solution of sodium zirconyl oxalate and calcium acetate at room temperature. The controlled pyrolysis of CZO in air at 700°C for one hour resulted in the formation nanocrystalline CaZrO3 powder. CaZrO3 obtained by the present method was characterized by Simultaneous thermogravimetry and differential thermogravimetry (TG-DTA), X-ray diffraction (XRD), infra-red spectroscopy and transmission electron microscopy (TEM). The pellets of synthesized CaZrO3 fabricated, sintered at 1000°C for 5 hr and tested as sensors for NO2 and NH3 gases.

Keywords: CaZrO3, CZO, NO2, NH3

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Authors: Shing-Cheng Chang, Cheng-Hao Yang, Wen-Sheng Chang, Chih-Chia Lin, Chun-Han Li

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The solid oxide fuel cell (SOFC) is a promising green technology which can achieve a high electrical efficiency. Due to the high operating temperature of SOFC stack, the off-gases at high temperature from anode and cathode outlets are introduced into an afterburner to convert the chemical energy into thermal energy by combustion. The heat is recovered to preheat the fresh air and fuel gases before they pass through the stack during the SOFC power generation system operation. For an afterburner of the SOFC system, the temperature control with a good thermal uniformity is important. A burner with a well-designed geometry usually can achieve a satisfactory performance. To design an afterburner for an SOFC system, the computational fluid dynamics (CFD) simulation is adoptable. In this paper, the hydrogen combustion characteristics in an afterburner with simple geometry are studied by using CFD. The burner is constructed by a cylinder chamber with the configuration of a fuel gas inlet, an air inlet, and an exhaust outlet. The flow field and temperature distributions inside the afterburner under different fuel and air flow rates are analyzed. To improve the temperature uniformity of the afterburner during the SOFC system operation, the flow paths of anode/cathode off-gases are varied by changing the positions of fuels and air inlet channel to improve the heat and flow field synergy in the burner furnace. Because the air flow rate is much larger than the fuel gas, the flow structure and heat transfer in the afterburner is dominated by the air flow path. The present work studied the effects of fluid flow structures on the combustion characteristics of an SOFC afterburner by three simulation models with a cylindrical combustion chamber and a tapered outlet. All walls in the afterburner are assumed to be no-slip and adiabatic. In each case, two set of parameters are simulated to study the transport phenomena of hydrogen combustion. The equivalence ratios are in the range of 0.08 to 0.1. Finally, the pattern factor for the simulation cases is calculated to investigate the effect of gas inlet locations on the temperature uniformity of the SOFC afterburner. The results show that the temperature uniformity of the exhaust gas can be improved by simply adjusting the position of the gas inlet. The field synergy analysis indicates the design of the fluid flow paths should be in the way that can significantly contribute to the heat transfer, i.e. the field synergy angle should be as small as possible. In the study cases, the averaged synergy angle of the burner is about 85̊, 84̊, and 81̊ respectively.

Keywords: afterburner, combustion, field synergy, solid oxide fuel cell

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Authors: Gurleen Kour, Mowkshi Khullar, B. K. Chandan, Parvinder Pal Singh, Kushalava Reddy Yumpalla, Gurunadham Munagala, Ram A. Vishwakarma, Zabeer Ahmed

Abstract:

New chemotherapeutic compounds against multidrug-resistant Mycobacterium tuberculosis (Mtb) are urgently needed to combat drug resistance in tuberculosis (TB). Apart from in-vitro potency against the target, physiochemical properties and pharmacokinetic properties play an imperative role in the process of drug discovery. We have identified novel nitroimidazole derivatives with potential activity against mycobacterium tuberculosis. One lead candidates, MCD-017, which showed potent activity against H37Rv strain (MIC=0.5µg/ml) and was further evaluated in the process of drug development. Methods: Basic physicochemical parameters like solubility and lipophilicity (LogP) were evaluated. Thermodynamic solubility was determined in PBS buffer (pH 7.4) using LC/MS-MS. The partition coefficient (Log P) of the compound was determined between octanol and phosphate buffered saline (PBS at pH 7.4) at 25°C by the microscale shake flask method. The compound followed Lipinski’s rule of five, which is predictive of good oral bioavailability and was further evaluated for metabolic stability. In-vitro metabolic stability was determined in rat liver microsomes. The hepatotoxicity of the compound was also determined in HepG2 cell line. In vivo pharmacokinetic profile of the compound after oral dosing was also obtained using balb/c mice. Results: The compound exhibited favorable solubility and lipophilicity. The physical and chemical properties of the compound were made use of as the first determination of drug-like properties. The compound obeyed Lipinski’s rule of five, with molecular weight < 500, number of hydrogen bond donors (HBD) < 5 and number of hydrogen bond acceptors(HBA) not more then 10. The log P of the compound was less than 5 and therefore the compound is predictive of exhibiting good absorption and permeation. Pooled rat liver microsomes were prepared from rat liver homogenate for measuring the metabolic stability. 99% of the compound was not metabolized and remained intact. The compound did not exhibit cytoxicity in hepG2 cells upto 40 µg/ml. The compound revealed good pharmacokinetic profile at a dose of 5mg/kg administered orally with a half life (t1/2) of 1.15 hours, Cmax of 642ng/ml, clearance of 4.84 ml/min/kg and a volume of distribution of 8.05 l/kg. Conclusion : The emergence of multi drug resistance (MDR) and extensively drug resistant (XDR) Tuberculosis emphasize the requirement of novel drugs active against tuberculosis. Thus, the need to evaluate physicochemical and pharmacokinetic properties in the early stages of drug discovery is required to reduce the attrition associated with poor drug exposure. In summary, it can be concluded that MCD-017 may be considered a good candidate for further preclinical and clinical evaluations.

Keywords: mycobacterium tuberculosis, pharmacokinetics, physicochemical properties, hepatotoxicity

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Authors: A. Amirouche, M. Mouzali, D. C. Watts

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During polymerization of dental composites, the volumic shrinkage is related to the conversion degree. The variation of the volumic shrinkage (S max according to the degree of conversion CD.), was examined for the experimental composites: (BisGMA/TEGDMA): (50/50), (75/25), (25/75) mixed with seven radiopac fillers: La2O3, BaO, BaSO4, SrO, ZrO2 , SrZrO3 and BaZrO 3 with different contents in weight, from 0 to 80%. We notice that whatever the filler and the composition in monomers, Smax increases with the increase in CD. This variation is, linear in particular in the case of the fillers containing only one heavy metal, and that whatever the composition in monomers. For a given salt, the increase of BisGMA composition leads to significant increase of S max more pronounced than the increase in CD. The variation of ratio (S max / CD.) with the increase of filler content is negligible. However the fillers containing two types of heavy metals have more effect on the volumic shrinkage than on the degree of conversion. Whatever the composition in monomer, and the content of filler containing only one heavy atom, S max increases with the increase in CD. Nevertheless, S max is affected by the viscosity of the medium compared with CD. For high percentages of mineral fillers (≥ 70% in weight), the diagrams S max according to CD are deviated of the linearity, owing to the fact that S max is affected by the high percentage of fillers compared with CD. The number of heavy atoms influences directly correlation (S max / CD.). In the case of the two mineral fillers: SrZrO3 and BaZrO3 ratio (S max / CD) moves away from the proportionality. The linearity of the diagrams Smax according to CD is less regular, due to the viscosity of high content of BisGMA. The study of Smax and DC of four commercial composites are presented and compared to elaborate experimental composites.

Keywords: Dental composites, degree of conversion, volumic shrinkage, photopolymerization

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Authors: Anna Drzewicz, Marzena Tykarska

Abstract:

The chiral liquid crystal phases form the helicoidal structure, which is characterized by the helical pitch and the helical twist sense. In anticlinic smectic phase with antiferroelectric properties three types of helix temperature dependence have been obtained: increased helical pitch with temperature and right-handed helix, decreased helical pitch with temperature and left-handed helix and the inversion of both. The change of helical twist sense may be observed during the transition from one liquid crystal phase to another or within one phase for the same substance. According to Gray and McDonnell theory, the helical handedness depends on the absolute configuration of the assymetric carbon atom and its position related to the rigid core of the molecule. However, this theory does not explain the inversion of helical twist sense phenomenon. It is supposed, that it may be caused by the presence of different conformers with opposite handendess, which concentration may change with temperature. In this work, the inversion of helical twist sense in the chiral liquid crystals differing in the length of alkyl chain, in the substitution the benzene ring by fluorine atoms and in the type of helix handedness was tested by vibrational spectroscopy (infrared and raman spectroscopy) and by nuclear magnetic resonance spectroscopy. The results obtained from the vibrational spectroscopy confirm the presence of different conformers. Moreover, the analysis of nuclear magnetic resonance spectra is very useful to check, on which structural fragments the change of conformations are important for the change of helical twist sense.

Keywords: helical twist sense, liquid crystals, nuclear magnetic resonance spectroscopy, vibrational spectroscopy

Procedia PDF Downloads 280

Authors: J. R. Wang, Y. Chiang, W. S. Hsu, S. H. Chen, J. H. Yang, S. W. Chen, C. Shih, Y. F. Chang, Y. H. Huang, B. R. Shen

Abstract:

In this research, the RASCAL code was used to simulate and analyze the postulated UF₆ fire accident which may occur in the Institute of Nuclear Energy Research (INER). There are four main steps in this research. In the first step, the UF₆ data of INER were collected. In the second step, the RASCAL analysis methodology and model was established by using these data. Third, this RASCAL model was used to perform the simulation and analysis of the postulated UF₆ fire accident. Three cases were simulated and analyzed in this step. Finally, the analysis results of RASCAL were compared with the hazardous levels of the chemicals. According to the compared results of three cases, Case 3 has the maximum danger in human health.

Keywords: RASCAL, UF₆, safety, hydrogen fluoride

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Authors: Chia-Jung Chang, Sheng-Che Chen, Ming-Long Yeh, Chih-Wei Wang, Chih-Han Chang

Abstract:

Introduction and Motivation: In recent years, magnesium alloy is used to be a kind of medical biodegradable materials. Magnesium is an essential element in the body and is efficiently excreted by the kidneys. Furthermore, the mechanical properties of magnesium alloy is closest to human bone. However, in some cases magnesium alloy corrodes so quickly that it would release hydrogen on surface of implant. The other product is hydroxide ion, it can significantly increase the local pH value. The above situations may have adverse effects on local cell functions. On the other hand, nowadays magnesium alloy corrode too fast to maintain the function of implant until the healing of tissue. Therefore, much recent research about magnesium alloy has focused on controlling the corrosion rate. The in vitro corrosion behavior of magnesium alloys is affected by many factors, and pH value is one of factors. In this study, we will study on the influence of pH value on the corrosion behavior of magnesium alloy by the Micro-CT (micro computed tomography) and other instruments.Material and methods: In the first step, we make some guiding plates for specimens of magnesium alloy AZ91 by Rapid Prototyping. The guiding plates are able to be a standard for the degradation of specimen, so that we can use it to make sure the position of specimens in the CT image. We can also simplify the conditions of degradation by the guiding plates.In the next step, we prepare the solution with different pH value. And then we put the specimens into the solution to start the corrosion test. The CT image, surface photographs and weigh are measured on every twelve hours. Results: In the primary results of the test, we make sure that CT image can be a way to quantify the corrosion behavior of magnesium alloy. Moreover we can observe the phenomenon that corrosion always start from some erosion point. It’s possibly based on some defect like dislocations and the voids with high strain energy in the materials. We will deal with the raw data into Mass Loss (ML) and corrosion rate by CT image, surface photographs and weigh in the near future. Having a simple prediction, the pH value and degradation rate will be negatively correlated. And we want to find out the equation of the pH value and corrosion rate. We also have a simple test to simulate the change of the pH value in the local region. In this test the pH value will rise to 10 in a short time. Conclusion: As a biodegradable implant for the area with stagnating body fluid flow in the human body, magnesium alloy can cause the increase of local pH values and release the hydrogen. Those may damage the human cell. The purpose of this study is finding out the equation of the pH value and corrosion rate. After that we will try to find the ways to overcome the limitations of medical magnesium alloy.

Keywords: magnesium alloy, biodegradable materials, corrosion, micro-CT

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Authors: Mr. Liju Elias, A. Chitharanjan Hegde

Abstract:

Ni-W alloy coatings have been developed galvanostatically on copper substrate from tri-sodium citrate bath, using glycerol as the additive. The deposition conditions for production of Ni-W coatings have been optimized for peak performance of their electrocatalytic activity, namely hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The corrosion behavior of the coatings were tested under working conditions of electrocatalysis (1M KOH). Electrocatalytic behaviours were tested by cyclic voltammetry and chrono-potentiometry techniques. Experimental results demonstrated that Ni-W coatings at low and high current densities (c. d.) showing superior performance for OER and HER respectively. The increased electrocatalytic activity for HER with increase of deposition c. d. was attributed to the phase structure, surface morphology and chemical composition of the coatings, confirmed by XRD, SEM and EDX analysis, respectively. The dependency of hardness and thickness of the coatings on HER and OER were examined, and results were discussed.

Keywords: electrocatalytic behavior, HER, Ni-W alloy, OER

Procedia PDF Downloads 413