Search results for: hydrogen embrittlement

Authors: J. Tirano, H. Zea, C. Luhrs

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It is well known that titanium dioxide is a semiconductor with several applications in photocatalytic process. Its band gap makes it very interesting in the photoelectrodes manufacturing used in photoelectrochemical cells for hydrogen production, a clean and environmentally friendly fuel. The synthesis of 1D titanium dioxide nanostructures, such as nanotubes, makes possible to produce more efficient photoelectrodes for solar energy to hydrogen conversion. In essence, this is because it increases the charge transport rate, decreasing recombination options. However, its principal constraint is to be mainly sensitive to UV range, which represents a very low percentage of solar radiation that reaches earth's surface. One of the alternatives to modifying the TiO2’s band gap and improving its photoactivity under visible light irradiation is to dope the nanotubes with transition metals. This option requires fabricating efficient nanostructured photoelectrodes with controlled morphology and specific properties able to offer a suitable surface area for metallic doping. Hence, currently one of the central challenges in photoelectrochemical cells is the construction of nanomaterials with a proper band position for driving the reaction while absorbing energy over the VIS spectrum. This research focuses on the synthesis and characterization of Nidoped TiO2 nanotubes for improving its photocatalytic activity in solar energy conversion applications. Initially, titanium dioxide nanotubes (TNTs) with controlled morphology were synthesized by two-step potentiostatic anodization of titanium foil. The anodization was carried out at room temperature in an electrolyte composed of ammonium fluoride, deionized water and ethylene glycol. Consequent thermal annealing of as-prepared TNTs was conducted in the air between 450 °C - 550 °C. Afterwards, the nanotubes were superficially modified by nickel deposition. Morphology and crystalline phase of the samples were carried out by SEM, EDS and XRD analysis before and after nickel deposition. Determining the photoelectrochemical performance of photoelectrodes is based on typical electrochemical characterization techniques. Also, the morphological characterization associated electrochemical behavior analysis were discussed to establish the effect of nickel nanoparticles modification on the TiO2 nanotubes. The methodology proposed in this research allows using other transition metal for nanotube surface modification.

Keywords: dimensionally stable electrode, nickel nanoparticles, photo-electrode, TiO₂ nanotubes

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Authors: Mustafa A. Al-Refai

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This paper investigates the energy storage technologies that can potentially enhance the use of solar energy. Water electrolysis systems are seen as the principal means of producing a large amount of hydrogen in the future. Starting from the analysis of the models of the system components, a complete simulation model was realized in the Matlab-Simulink environment. Results of the numerical simulations are provided. The operation of electrolysis and photovoltaic array combination is verified at various insulation levels. It is pointed out that solar cell arrays and electrolysers are producing the expected results with solar energy inputs that are continuously varying.

Keywords: electrolyzer, simulink, solar energy, storage system

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Authors: Ahtesham Javaid, Costin S. Bildea

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The design and plantwide control of an integrated plant where the endothermic 1,4-butanediol dehydrogenation and the exothermic furfural hydrogenation is simultaneously performed in a single reactor is studied. The reactions can be carried out in an adiabatic reactor using small hydrogen excess and with reduced parameter sensitivity. The plant is robust and flexible enough to allow different production rates of γ-butyrolactone and 2-methyl furan, keeping high product purities. Rigorous steady state and dynamic simulations performed in AspenPlus and AspenDynamics to support the conclusions.

Keywords: dehydrogenation and hydrogenation, reaction coupling, design and control, process integration

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Authors: Yao-Hui Huang, Ming-Chun Yen, Jui-Yen Lin, Yu-Jen Shih

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This work investigated the reclamation of boron in industrial wastewaters by a chemical oxo-precipitation (COP) technique at room temperature. In COP, the boric acid was pretreated with H₂O₂, yielding various perborate anions. Afterwards, calcium chloride was used to efficiently remove boron through precipitation of calcium perborate. The important factors included reacted pH and the molar ratio of [Ca]/[B]. Under conditions of pH 11 and [Ca]/[B] of 1, the boron concentration could be reduced immediately from 600 ppm to 50 ppm in 10 minutes. The boron removal was enhanced with a higher [Ca]/[B], which further reduced boron to 20 ppm in 10 minutes. Nevertheless, the dissolution of carbon dioxide potentially affected the efficacy of COP and increased the boron concentration after 10 minutes.

Keywords: chemical oxo-precipitation, boron, carbon dioxide, hydrogen peroxide

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Authors: Michel Moliere

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In the next decades, the thermal power generation segment will survive only if it achieves deep mutations, including drastical abatements of CO2 emissions and strong efficiency gains. In this challenging perspective, stationary gas turbines appear as serious candidates to lead the energy transition. Indeed, during the past decades, these turbomachines have made brisk technological advances in terms of efficiency, reliability, fuel flex (including the combustion of hydrogen), and the ability to hybridize with regenrables. It is, therefore, timely to summarize the progresses achieved by gas turbines in the recent past and to examine what are their assets to face the challenges of the energy transition.

Keywords: energy transition, gas turbines, decarbonization, power generation

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Sangram Dhumal, Anil Karale

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The effect of different pretreatments and modified atmosphere packaging on the quality of minimally processed pomegranate arils of Bhagwa cultivar was evaluated during storage at 1⁰C for 16 days. Hand extracted pomegranate arils were pretreated with different antioxidants and surfactants viz., 100ppm sodium hypochlorite plus 0.5 percent ascorbic acid plus 0.5 percent citric acid, 10 and 20 percent honey solution, 0.1 percent nanosilver stipulated food grade hydrogen peroxide alone and in combination with 10 percent honey solution and control. The disinfected, rinsed and air-dried pomegranate arils were packed in polypropylene punnets (135g each) with different modified atmospheres and stored up to 16 days at 1⁰C. Changes in colour, pH, total soluble solids, sugars, anthocyanins, phenols, acidity, antioxidant activity, microbial and yeast and mold count over initial values were recorded in all the treatments under study but highest on those without antioxidant and surfactant treatments. Pretreated arils stored at 1⁰C recorded decrease in L*, b* value, pH, levels of non-reducing and total sugars, polyphenols, antioxidant activity and acceptability of arils and increase in total soluble solids, a* value, anthocyanins and microbial count. Increase in anthocyanin content was observed in modified atmosphere packaged pretreated arils stored at 1⁰C. Modified atmosphere packaging with 100 percent nitrogen recorded minimum changes in physicochemical and sensorial parameters with minimum microbial growth. Untreated arils in perforated punnets and with air (control) gave shelf life up to 6 days only. The pretreatment of arils with 10 percent honey plus 0.1 percent nanosilver stipulated food grade hydrogen peroxide and packaging in 100 percent nitrogen recorded minimum changes in physicochemical parameters. The treatment also restricted microbial growth and maintained colour, anthocyanin pigmentation, antioxidant activity and overall fresh like quality of arils. The same dipping treatment along with modified atmosphere packaging extended the shelf life of fresh ready to eat arils up to 14 to 16 days with enhanced acceptability when stored at 1⁰C.

Keywords: anthocyanin content, pomegranate, MAP, minimally processed, microbial quality, Bhagwa, shelf-life, overall quality

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Authors: Fatima Zohra Zeggai, Benjamin Carbonnier, Aïcha Hachemaoui, Ahmed Yahiaoui, Samia Mahouche-Chergui, Zakaria Salmi

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A series of polyaniline (PANI)/modified Montmorillonite (MMT) Clay nanocomposite materials have been successfully prepared by In-Situ polymerization in the presence of modified MMT-Clay or Diazonium-MMT-Clay. The obtained nanocomposites were characterized and compared by various physicochemical techniques. The presence of physicochemical interaction, probably hydrogen bonding, between clay and polyaniline, which was confirmed by FTIR, UV-Vis Spectroscopy. The electrical conductivity of neat PANI and a series of the obtained nanocomposites were also studied by cyclic voltammograms.

Keywords: polyaniline, clay, nanocomposites, in-situ polymerization, polymers conductors, diazonium salt

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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: 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: 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: 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: Athina Puype, Lorenzo Malerba, Nico De Wispelaere, Roumen Petrov, Jilt Sietsma

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Reduced Activation Ferritic/Martensitic (FM) steels like EUROFER are of interest for first wall application in the future demonstration (DEMO) fusion reactor. Depending on the final design codes for the DEMO reactor, the first wall material will have to function in low-temperature mode or high-temperature mode, i.e. around 250-300°C of above 550°C respectively. However, the use of RAFM steels is limited up to a temperature of about 550°C. For the low-temperature application, the material suffers from irradiation embrittlement, due to a shift of ductile-to-brittle transition temperature (DBTT) towards higher temperatures upon irradiation. The high-temperature response of the material is equally insufficient for long-term use in fusion reactors, due to the instability of the matrix phase and coarsening of the precipitates at prolonged high-temperature exposure. The objective of this study is to investigate the influence of thermal ageing for 1000 hrs and 4000 hrs on microstructural features and mechanical properties of lab-cast EUROFER. Additionally, the ageing behavior of the lab-cast EUROFER is compared with the ageing behavior of standard EUROFER97-2 and T91. The microstructural features were investigated with light optical microscopy (LOM), electron back-scattered diffraction (EBSD) and transmission electron microscopy (TEM). Additionally, hardness measurements, tensile tests at elevated temperatures and Charpy V-notch impact testing of KLST-type MCVN specimens were performed to study the microstructural features and mechanical properties of four different F/M grades, i.e. T91, EUROFER97-2 and two lab-casted EUROFER grades. After ageing for 1000 hrs, the microstructures exhibit similar martensitic block sizes independent on the grain size before ageing. With respect to the initial coarser microstructures, the aged microstructures displayed a dislocation structure which is partially fragmented by polygonization. On the other hand, the initial finer microstructures tend to be more stable up to 1000hrs resulting in similar grain sizes for the four different steels. Increasing the ageing time to 4000 hrs, resulted in an increase of lath thickness and coarsening of M23C6 precipitates leading to a deterioration of tensile properties.

Keywords: ageing experiments, EUROFER, ferritic/martensitic steels, mechanical properties, microstructure, T91

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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: Ioan Rusu

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Let us consider that the entire universe is composed of a single hydrogen atom within which the electron is moving around the proton. In this case, according to classical theories of physics, radiation and photons, respectively, should be absorbed by the electron. Depending on the number of photons absorbed, the electron radius of rotation around the proton is established. Until now, the principle of photon absorption by electrons and the electron transition to a new energy level, namely to a higher radius of rotation around the proton, is not clarified in physics. This paper aims to demonstrate that photons have mass and negative electrostatic charge similar to electrons but infinitely smaller. The experiments which demonstrate this theory are simple: thermal expansion, photoelectric effect and thermonuclear reaction.

Keywords: electrostatic, electron, photon, proton, radiation

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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

Abstract:

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: Pankaj Kumar Das, Niranjan Kumar, Prasun Chakraborti

Abstract:

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

Abstract:

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

Procedia PDF Downloads 140

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

Abstract:

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

Procedia PDF Downloads 427

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

Procedia PDF Downloads 191