Search results for: adiabatic absorption
1290 Design and Optimization of Sustainable Buildings by Combined Cooling, Heating and Power System (CCHP) Based on Exergy Analysis
Authors: Saeed Karimi, Ali Behbahaninia
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In this study, the design and optimization of combined cooling, heating, and power system (CCHP) for a sustainable building are dealt with. Sustainable buildings are environmentally responsible and help us to save energy also reducing waste, pollution and environmental degradation. CCHP systems are widely used to save energy sources. In these systems, electricity, cooling, and heating are generating using just one primary energy source. The selection of the size of components based on the maximum demand of users will lead to an increase in the total cost of energy and equipment for the building complex. For this purpose, a system was designed in which the prime mover (gas turbine), heat recovery boiler, and absorption chiller are lower than the needed maximum. The difference in months with peak consumption is supplied with the help of electrical absorption chiller and auxiliary boiler (and the national electricity network). In this study, the optimum capacities of each of the equipment are determined based on Thermo economic method, in a way that the annual capital cost and energy consumption will be the lowest. The design was done for a gas turbine prime mover, and finally, the optimum designs were investigated using exergy analysis and were compared with a traditional energy supply system.Keywords: sustainable building, CCHP, energy optimization, gas turbine, exergy, thermo-economic
Procedia PDF Downloads 931289 Phosphate Sludge Ceramics: Effects of Firing Cycle Parameters on Technological Properties and Ceramic Suitability
Authors: Mohamed Loutou, Mohamed Hajjaji, Mohamed Ait Babram, Mohammed Mansori, Rachid Hakkou, Claude Favotto
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More than 26,4 million tons of phosphates are produced by the phosphates industries in Morocco (2010), generating huge amounts of sludge by flocculation during the ore beneficiation. They way are stored at the end of the process in open air ponds. Its accumulation and storage may have an impact on several scales such as ground water and human being. For this purpose, an efficient way to use it the field of the ceramic is proposed. The as received sludge and a clay-rich sediment have been studied in terms of chemical, mineralogical and micro-structural side using various analytical methods. Several formulations have been performed by mixing the sludge with the binder shaped in the form of granules. After being dried at 105 °C, the samples were heated in the range of 900-1200 °C. As well as the ceramic properties (firing shrinkage, water absorption, total porosity and compressive strength) the micro structure has been investigated using X-ray diffraction, scanning electron microscopy and Fourier transform infrared spectroscopy. The relations between properties and the operating factors were formulated using the design of experiments (DOE). Gehlenite was the only phase neo-formed in the sintering samples. SEM micrographs revealed the presence of nano metric stains. Based on RSM results, all factors had positive effects on Firing shrinkage, compressive strength and total porosity. However, they manifested opposite effects on density and water absorption.Keywords: phosphate sludge, clay, ceramic properties, granule
Procedia PDF Downloads 5051288 Preparation of Corn Flour Based Extruded Product and Evaluate Its Physical Characteristics
Authors: C. S. Saini
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The composite flour blend consisting of corn, pearl millet, black gram and wheat bran in the ratio of 80:5:10:5 was taken to prepare the extruded product and their effect on physical properties of extrudate was studied. The extrusion process was conducted in laboratory by using twin screw extruder. The physical characteristics evaluated include lateral expansion, bulk density, water absorption index, water solubility index, rehydration ratio and moisture retention. The Central Composite Rotatable Design (CCRD) was used to decide the level of processing variables i.e. feed moisture content (%), screw speed (rpm), and barrel temperature (oC) for the experiment. The data obtained after extrusion process were analyzed by using response surface methodology. A second order polynomial model for the dependent variables was established to fit the experimental data. The numerical optimization studies resulted in 127°C of barrel temperature, 246 rpm of screw speed, and 14.5% of feed moisture as optimum variables to produce acceptable extruded product. The responses predicted by the software for the optimum process condition resulted in lateral expansion 126 %, bulk density 0.28 g/cm3, water absorption index 4.10 g/g, water solubility index 39.90 %, rehydration ratio 544 % and moisture retention 11.90 % with 75 % desirability.Keywords: black gram, corn flour, extrusion, physical characteristics
Procedia PDF Downloads 4791287 Application and Regeneration of CuMnCeO Catalyst Supporting K₂CO₃ Sorbent Adapted to CO Oxidation and CO₂ Absorption
Authors: Jin Lin, Shouxiang Lu, Kim Meow Liew
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The requirement for the long-term mission of the submarine and spacecraft has made the removal of CO₂ and trace CO the critical technology to ensure the health and life of the crews. In this work, CuMnCe, a metal oxide catalyst, supporting K₂CO₃ sorbent was prepared by the wet-solid state impregnation method to realize the integrated CO and CO₂ removal, which might also reduce the volume/mass load of the purification units in the limited space. The as-prepared samples with different addition amount of K₂CO₃ were tested using the fixed bed reactor to reveal the CO oxidation and CO₂ absorption behavior. And the regeneration and stability experiments were also conducted. The results showed that the samples realized the catalyst and sorbent integration to capture CO and CO₂ at the same time. The addition amount of the sorbent had a weak influence on the CO oxidation performance. While the addition amount affected the CO₂ sorption efficiency and capacity significantly. Meanwhile, the presence of water vapor could reduce the CO oxidation activity of the samples similarly, whether with K2CO3 sorbent addition or not. Furtherly, regeneration and stability experiment results showed that the samples after 3-5 times regeneration exhibited almost the same performance of CO and CO₂ removal. Summarily, CuMnCe catalyst supporting K₂CO₃ sorbent could be a good attempt to control CO and CO₂ pollutants generated from the daily equipment running and staff breathing in the confined space such as submarine and spacecraft.Keywords: CO oxidation, CO₂ absorptio, potassium carbonate, CuMnCe metal oxide, confined space
Procedia PDF Downloads 1191286 Synthesis and Characterization of an Aerogel Based on Graphene Oxide and Polyethylene Glycol
Authors: Javiera Poblete, Fernando Gajardo, Katherina Fernandez
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Graphene, and its derivatives such as graphene oxide (GO), are emerging nanoscopic materials, with interesting physical and chemical properties. From them, it is possible to develop three-dimensional macrostructures, such as aerogels, which are characterized by a low density, high porosity, and large surface area, having a promising structure for the development of materials. The use of GO as a precursor of these structures provides a wide variety of materials, which can be developed as a result of the functionalization of their oxygenated groups, with specific compounds such as polyethylene glycol (PEG). The synthesis of aerogels of GO-PEG for non-covalent interactions has not yet been widely reported, being of interest due to its feasible escalation and economic viability. Thus, this work aims to develop a non-covalently functionalized GO-PEG aerogels and characterize them physicochemically. In order to get this, the GO was synthesized from the modified hummers method and it was functionalized with the PEG by polymer-assisted GO gelation (crosslinker). The gelation was obtained for GO solutions (10 mg/mL) with the incorporation of PEG in different proportions by weight. The hydrogel resulting from the reaction was subsequently lyophilized, to obtain the respective aerogel. The material obtained was chemically characterized by analysis of Fourier transform infrared spectroscopy (FTIR), Raman spectroscopy and X-ray diffraction (XRD), and its morphology by scanning electron microscopy (SEM) images; as well as water absorption tests. The results obtained showed the formation of a non-covalent aerogel (FTIR), whose structure was highly porous (SEM) and with a water absorption values greater than 50% g/g. Thus, a methodology of synthesis for GO-PEG was developed and validated.Keywords: aerogel, graphene oxide, polyethylene glycol, synthesis
Procedia PDF Downloads 1261285 Thermodynamic Cycle Analysis for Overall Efficiency Improvement and Temperature Reduction in Gas Turbines
Authors: Jeni A. Popescu, Ionut Porumbel, Valeriu A. Vilag, Cleopatra F. Cuciumita
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The paper presents a thermodynamic cycle analysis for three turboshaft engines. The first is the cycle is a Brayton cycle, describing the evolution of a classical turboshaft, based on the Klimov TV2 engine. The other two cycles aim at approaching an Ericsson cycle, by replacing the Brayton cycle adiabatic expansion in the turbine by quasi-isothermal expansion. The maximum quasi-Ericsson cycles temperature is set to a lower value than the maximum Brayton cycle temperature, equal to the Brayton cycle power turbine inlet temperature, in order to decrease the engine NOx emissions. Also, the power distribution over the stages of the gas generator turbine is maintained the same. In the first of the two considered quasi-Ericsson cycle, the efficiencies of the gas generator turbine stage. Also, the power distribution over the stages of the gas generator turbine is maintained the same. In the first of the two considered quasi-Ericsson cycle, the efficiencies of the gas generator turbine stages are maintained the same as for the reference case, while for the second, the efficiencies are increased in order to obtain the same shaft power as in the reference case. It is found that in the first case, both the shaft power and the thermodynamic efficiency of the engine decrease, while in the second, the power is maintained, and even a slight increase in efficiency can be noted.Keywords: combustion, Ericsson, thermodynamic analysis, turbine
Procedia PDF Downloads 6101284 PM10 Chemical Characteristics in a Background Site at the Universidad Libre Bogotá
Authors: Laura X. Martinez, Andrés F. Rodríguez, Ruth A. Catacoli
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One of the most important factors for air pollution is that the concentrations of PM10 maintain a constant trend, with the exception of some places where that frequently surpasses the allowed ranges established by Colombian legislation. The community that surrounds the Universidad Libre Bogotá is inhabited by a considerable number of students and workers, all of whom are possibly being exposed to PM10 for long periods of time while on campus. Thus, the chemical characterization of PM10 found in the ambient air at the Universidad Libre Bogotá was identified as a problem. A Hi-Vol sampler and EPA Test Method 5 were used to determine if the quality of air is adequate for the human respiratory system. Additionally, quartz fiber filters were utilized during sampling. Samples were taken three days a week during a dry period throughout the months of November and December 2015. The gravimetric analysis method was used to determine PM10 concentrations. The chemical characterization includes non-conventional carcinogenic pollutants. Atomic absorption spectrophotometry (AAS) was used for the determination of metals and VOCs were analyzed using the FTIR (Fourier transform infrared spectroscopy) method. In this way, concentrations of PM10, ranging from values of 13 µg/m3 to 66 µg/m3, were obtained; these values were below standard conditions. This evidence concludes that the PM10 concentrations during an exposure period of 24 hours are lower than the values established by Colombian law, Resolution 610 of 2010; however, when comparing these with the limits set by the World Health Organization (WHO), these concentrations could possibly exceed permissible levels.Keywords: air quality, atomic absorption spectrophotometry, gas chromatography, particulate matter
Procedia PDF Downloads 2561283 Spectral Responses of the Laser Generated Coal Aerosol
Authors: Tibor Ajtai, Noémi Utry, Máté Pintér, Tomi Smausz, Zoltán Kónya, Béla Hopp, Gábor Szabó, Zoltán Bozóki
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Characterization of spectral responses of light absorbing carbonaceous particulate matter (LAC) is of great importance in both modelling its climate effect and interpreting remote sensing measurement data. The residential or domestic combustion of coal is one of the dominant LAC constituent. According to some related assessments the residential coal burning account for roughly half of anthropogenic BC emitted from fossil fuel burning. Despite of its significance in climate the comprehensive investigation of optical properties of residential coal aerosol is really limited in the literature. There are many reason of that starting from the difficulties associated with the controlled burning conditions of the fuel, through the lack of detailed supplementary proximate and ultimate chemical analysis enforced, the interpretation of the measured optical data, ending with many analytical and methodological difficulties regarding the in-situ measurement of coal aerosol spectral responses. Since the gas matrix of ambient can significantly mask the physicochemical characteristics of the generated coal aerosol the accurate and controlled generation of residential coal particulates is one of the most actual issues in this research area. Most of the laboratory imitation of residential coal combustion is simply based on coal burning in stove with ambient air support allowing one to measure only the apparent spectral feature of the particulates. However, the recently introduced methodology based on a laser ablation of solid coal target opens up novel possibilities to model the real combustion procedure under well controlled laboratory conditions and makes the investigation of the inherent optical properties also possible. Most of the methodology for spectral characterization of LAC is based on transmission measurement made of filter accumulated aerosol or deduced indirectly from parallel measurements of scattering and extinction coefficient using free floating sampling. In the former one the accuracy while in the latter one the sensitivity are liming the applicability of this approaches. Although the scientific community are at the common platform that aerosol-phase PhotoAcoustic Spectroscopy (PAS) is the only method for precise and accurate determination of light absorption by LAC, the PAS based instrumentation for spectral characterization of absorption has only been recently introduced. In this study, the investigation of the inherent, spectral features of laser generated and chemically characterized residential coal aerosols are demonstrated. The experimental set-up and its characteristic for residential coal aerosol generation are introduced here. The optical absorption and the scattering coefficients as well as their wavelength dependency are determined by our state-of-the-art multi wavelength PAS instrument (4λ-PAS) and multi wavelength cosinus sensor (Aurora 3000). The quantified wavelength dependency (AAE and SAE) are deduced from the measured data. Finally, some correlation between the proximate and ultimate chemical as well as the measured or deduced optical parameters are also revealed.Keywords: absorption, scattering, residential coal, aerosol generation by laser ablation
Procedia PDF Downloads 3611282 Development and Characterization of Castor Oil-Based Biopolyurethanes for High-Performance Coatings and Waterproofing Applications
Authors: Julie Anne Braun, Leonardo D. da Fonseca, Gerson C. Parreira, Ricardo J. E. Andrade
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Polyurethanes (PU) are multifunctional polymers used across various industries. In construction, thermosetting polyurethanes are applied as coatings for flooring, paints, and waterproofing. They are widely specified in Brazil for waterproofing concrete structures like roof slabs and parking decks. Applied to concrete, they form a fully adhered membrane, providing a protective barrier with low water absorption, high chemical resistance, impermeability to liquids, and low vapor permeability. Their mechanical properties, including tensile strength (1 to 35 MPa) and Shore A hardness (83 to 88), depend on resin molecular weight and functionality, often using Methylene diphenyl diisocyanate. PU production, reliant on fossil-derived isocyanates and polyols, contributes significantly to carbon emissions. Sustainable alternatives, such as biopolyurethanes from renewable sources, are needed. Castor oil is a viable option for synthesizing sustainable polyurethanes. As a bio-based feedstock, castor oil is extensively cultivated in Brazil, making it a feasible option for the national market and ranking third internationally. This study aims to develop and characterize castor oil-based biopolyurethane for high-performance waterproofing and coating applications. A comparative analysis between castor oil-based PU and polyether polyol-based PU was conducted. Mechanical tests (tensile strength, Shore A hardness, abrasion resistance) and surface properties (contact angle, water absorption) were evaluated. Thermal, chemical, and morphological properties were assessed using thermogravimetric analysis (TGA), Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). The results demonstrated that both polyurethanes exhibited high mechanical strength. Specifically, the tensile strength for castor oil-based PU was 19.18 MPa, compared to 12.94 MPa for polyether polyol-based PU. Similarly, the elongation values were 146.90% for castor oil-based PU and 135.50% for polyether polyol-based PU. Both materials exhibited satisfactory performance in terms of abrasion resistance, with mass loss of 0.067% for castor oil PU and 0.043% for polyether polyol PU and Shore A hardness values of 89 and 86, respectively, indicating high surface hardness. The results of the water absorption and contact angle tests confirmed the hydrophilic nature of polyether polyol PU, with a contact angle of 58.73° and water absorption of 2.53%. Conversely, the castor oil-based PU exhibited hydrophobic properties, with a contact angle of 81.05° and water absorption of 0.45%. The results of the FTIR analysis indicated the absence of a peak around 2275 cm-1, which suggests that all of the NCO groups were consumed in the stoichiometric reaction. This conclusion is supported by the high mechanical test results. The TGA results indicated that polyether polyol PU demonstrated superior thermal stability, exhibiting a mass loss of 13% at the initial transition (around 310°C), in comparison to castor oil-based PU, which experienced a higher initial mass loss of 25% at 335°C. In summary, castor oil-based PU demonstrated mechanical properties comparable to polyether polyol PU, making it suitable for applications such as trafficable coatings. However, its higher hydrophobicity makes it more promising for watertightness. Increasing environmental concerns necessitate reducing reliance on non-renewable resources and mitigating the environmental impacts of polyurethane production. Castor oil is a viable option for sustainable polyurethanes, aligning with emission reduction goals and responsible use of natural resources.Keywords: polyurethane, castor oil, sustainable, waterproofing, construction industry
Procedia PDF Downloads 411281 Solid-State Synthesis Approach and Optical study of Red Emitting Phosphors Li₃BaSrxCa₁₋ₓEu₂.₇Gd₀.₃(MoO₄)₈ for White LEDs
Authors: Priyansha Sharma, Sibani Mund, Sivakumar Vaidyanathan
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Solid-state synthesis methods were used for the synthesis of pure red emissive Li¬3BaSrxCa(1-x)Eu2.7Gd0.3(MoO4)8 (x = 0.0 to 1.0) phosphors, XRD, SEM, and FTIR spectra were used to characterize the materials, and their optical properties were thoroughly investigated. PL studies were examined at different excitations 230 nm, 275nm, 465nm, and 395 nm. All the spectra show similar emissions with the highest transition at 616 nm due to ED transition. The given phosphor Li¬3BaSr0.25Ca0.75Eu2.7Gd0.3(MoO4)8 shows the highest intensity and is thus chosen for the temperature-dependent and Quantum yield study. According to the PL investigation, the phosphor-containing Eu3+ emits red light due to the (5D0 7F2) transition. The excitation analysis shows that all of the Eu3+ activated phosphors exhibited broad absorption due to the charge transfer band, O2-Mo6+, O2-Eu3+ transition, as well as narrow absorption bands related to the Eu3+ ion's 4f-4f electronic transition. Excitation spectra show Charge transfer band at 275 nm shows the highest intensity. The primary band in the spectra refers to Eu3+ ions occupying the lattice's non-centrosymmetric location. All of the compositions are monoclinic crystal structures with space group C2/c and match with reference powder patterns. The thermal stability of the 3BaSr0.25Ca0.75Eu2.7Gd0.3(MoO4)8 phosphor was investigated at (300 k- 500 K) as well as at low temperature from (20 K to 275 K) to be utilized for red and white LED fabrication. The Decay Lifetime of all the phosphor was measured. The best phosphor was used for White and Red LED fabrication.Keywords: PL, phosphor, quantum yield, white LED
Procedia PDF Downloads 741280 Simulation and Assessment of Carbon Dioxide Separation by Piperazine Blended Solutions Using E-NRTL and Peng-Robinson Models: Study of Regeneration Heat Duty
Authors: Arash Esmaeili, Zhibang Liu, Yang Xiang, Jimmy Yun, Lei Shao
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A high-pressure carbon dioxide (CO₂) absorption from a specific off-gas in a conventional column has been evaluated for the environmental concerns by the Aspen HYSYS simulator using a wide range of single absorbents and piperazine (PZ) blended solutions to estimate the outlet CO₂ concentration, CO₂ loading, reboiler power supply, and regeneration heat duty to choose the most efficient solution in terms of CO₂ removal and required heat duty. The property package, which is compatible with all applied solutions for the simulation in this study, estimates the properties based on the electrolyte non-random two-liquid (E-NRTL) model for electrolyte thermodynamics and Peng-Robinson equation of state for vapor phase and liquid hydrocarbon phase properties. The results of the simulation indicate that piperazine, in addition to the mixture of piperazine and monoethanolamine (MEA), demands the highest regeneration heat duty compared with other studied single and blended amine solutions, respectively. The blended amine solutions with the lowest PZ concentrations (5wt% and 10wt%) were considered and compared to reduce the cost of the process, among which the blended solution of 10wt%PZ+35wt%MDEA (methyldiethanolamine) was found as the most appropriate solution in terms of CO₂ content in the outlet gas, rich-CO₂ loading, and regeneration heat duty.Keywords: absorption, amine solutions, aspen HYSYS, CO₂ loading, piperazine, regeneration heat duty
Procedia PDF Downloads 1881279 Soil Macronutrients Sensing for Precision Agriculture Purpose Using Fourier Transform Infrared Spectroscopy
Authors: Hossein Navid, Maryam Adeli Khadem, Shahin Oustan, Mahmoud Zareie
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Among the nutrients needed by the plants, three elements containing nitrate, phosphorus and potassium are more important. The objective of this research was measuring these nutrient amounts in soil using Fourier transform infrared spectroscopy in range of 400- 4000 cm-1. Soil samples for different soil types (sandy, clay and loam) were collected from different areas of East Azerbaijan. Three types of fertilizers in conventional farming (urea, triple superphosphate, potassium sulphate) were used for soil treatment. Each specimen was divided into two categories: The first group was used in the laboratory (direct measurement) to extract nitrate, phosphorus and potassium uptake by colorimetric method of Olsen and ammonium acetate. The second group was used to measure drug absorption spectrometry. In spectrometry, the small amount of soil samples mixed with KBr and was taken in a small pill form. For the tests, the pills were put in the center of infrared spectrometer and graphs were obtained. Analysis of data was done using MINITAB and PLSR software. The data obtained from spectrometry method were compared with amount of soil nutrients obtained from direct drug absorption using EXCEL software. There were good fitting between these two data series. For nitrate, phosphorus and potassium R2 was 79.5%, 92.0% and 81.9%, respectively. Also, results showed that the range of MIR (mid-infrared) is appropriate for determine the amount of soil nitrate and potassium and can be used in future research to obtain detailed maps of land in agricultural use.Keywords: nitrate, phosphorus, potassium, soil nutrients, spectroscopy
Procedia PDF Downloads 4031278 Sheathed Cotton Fibers: Material for Oil-Spill Cleanup
Authors: Benjamin M Dauda, Esther Ibrahim, Sylvester Gadimoh, Asabe Mustapha, Jiyah Mohammed
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Despite diverse optimization techniques on natural hydrophilic fibers, hydrophobic synthetic fibers are still the best oil sorption materials. However, these hydrophobic fibers are not biodegradable, making their disposal problematic. To this end, this work sets out to develop Nonwoven sorbents from epoxy-coated Cotton fibers. As a way of improving the compatibility of the crude oil and reduction of moisture absorption, cotton fibers were coated with epoxy resin by immersion in acetone-thinned epoxy solution. A needle-punching machine was used to convert the fibers into coherent nonwoven sheets. An oil sorption experiment was then carried out. The result indicates that the developed epoxy-modified sorbent has a higher crude oil-sorption capacity compared with those of untreated cotton and commercial polypropylene sorbents. Absorption Curves show that the coated fiber and polypropylene sorbent saturated faster than the uncoated cotton fiber pad. The result also shows that the coated cotton sorbent adsorbed crude faster than the polypropylene sorbent, and the equilibrium exhaustion was also higher. After a simple mechanical squeezing process, the Nonwoven pads could be restored to their original form and repeatedly recycled for oil/water separation. The results indicate that the cotton-coated non-woven pads hold promise for the cleanup of oil spills. Our data suggests that the sorption behaviors of the epoxy-coated Nonwoven pads and their crude oil sorption capacity are relatively stable under various environmental conditions compared to the commercial sheet.Keywords: oil spill, adsorption, cotton, epoxy, nonwoven
Procedia PDF Downloads 551277 Case Study Approach Using Scenario Analysis to Analyze Unabsorbed Head Office Overheads
Authors: K. C. Iyer, T. Gupta, Y. M. Bindal
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Head office overhead (HOOH) is an indirect cost and is recovered through individual project billings by the contractor. Delay in a project impacts the absorption of HOOH cost allocated to that particular project and thus diminishes the expected profit of the contractor. This unabsorbed HOOH cost is later claimed by contractors as damages. The subjective nature of the available formulae to compute unabsorbed HOOH is the difficulty that contractors and owners face and thus dispute it. The paper attempts to bring together the rationale of various HOOH formulae by gathering contractor’s HOOH cost data on all of its project, using case study approach and comparing variations in values of HOOH using scenario analysis. The case study approach uses project data collected from four construction projects of a contractor in India to calculate unabsorbed HOOH costs from various available formulae. Scenario analysis provides further variations in HOOH values after considering two independent situations mainly scope changes and new projects during the delay period. Interestingly, one of the findings in this study reveals that, in spite of HOOH getting absorbed by additional works available during the period of delay, a few formulae depict an increase in the value of unabsorbed HOOH, neglecting any absorption by the increase in scope. This indicates that these formulae are inappropriate for use in case of a change to the scope of work. Results of this study can help both parties in deciding on an appropriate formula more objectively, considering the events on a project causing the delay and contractor's position in respect of obtaining new projects.Keywords: absorbed and unabsorbed overheads, head office overheads, scenario analysis, scope variation
Procedia PDF Downloads 1651276 Synthesis and Characterization of Lactic Acid Grafted TiO2 Nanocomposites
Authors: Qasar Saleem
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The aim of this project was to synthesize and analyze Polylactic acid-grafted TiO2 nanocomposite. When dispersed at the nanoscale TiO2 can behave as see through transparent UV filters and thermomechanical materials. The synthesis plan involved three stages. First, dispersion of TiO2 white powder in water/ethanol solvent system. Second grafting TiO2 surface by oligomers of lactic acid aimed at changing its surface features. Third polymerization of lactic acid monomer with grafted TiO2 in the presence of anhydrous stannous chloride as a catalyst. Polylactic acid grafted-TiO2 nanocomposite was synthesized by melt polycondensation in situ of lactic acid onto titanium oxide (TiO2) nanoparticles surface. The product was characterized by TGA, DSC, FTIR, and UV analysis and degradation observation. An idea regarding bonds between the grafting polymer and surface modified titanium oxide nanoparticles. Characteristics peaks of Ti–carbonyl bond, the related intensities of the Fourier transmission absorption peaks of graft composite, the melt and decomposition behavior stages of Polylactic acid-grafted TiO2 nanocomposite convinced that oligomers of polylactic acid were chemically bonded on the surface of TiO2 nanoparticles. Through grafting polylactic acid, the Polylactic acid grafted -TiO2 sample shown good absorption in UV region and degradation behavior under normal atmospheric conditions. Regaining transparency of degraded white opaque Polylactic acid-grafted TiO2 nanocomposite on heating was another character. Polylactic acid-grafted TiO2 nanocomposite will be a potential candidate in future for biomedical, UV shielding and environment friendly material.Keywords: condensation, nanocomposites, oligomers, polylactic
Procedia PDF Downloads 2091275 Contamination with Heavy Metals of Frozen Fish Sold in Open Markets in Ondo City, Southwest Nigeria
Authors: Adebisi M. Tiamiyu, Adewale F. Adeyemi, Olu-Ayobamikale V. Irewunmi
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Fish consumption has increased in recent years in both developing and advanced countries, owing to increased awareness of its nutritional and therapeutic benefits and its availability and affordability relative to other animal protein sources. Fish and fish products, however, are extremely prone to contamination by a wide range of hazardous organic and inorganic substances. This study assessed the levels of three heavy metals, copper (Cu), iron (Fe), and zinc (Zn), in frozen fish imported into Nigeria and sold in Ondo City for their safety for human consumption as recommended by WHO and FEPA. Three species of frozen fish (Scombrus scombrus, Merluccius merluccius, and Clupea harengus) were purchased, and the wet tissues (gills, muscles, and liver) were digested using a 3:1 mixture of nitric acid (HNO3) and hydrochloric acid (HCL). An atomic absorption spectrophotometer (AAS) was used to detect the amount of metal in the tissues. The levels of heavy metals in different fish species' organs varied. The fish had Zn > Fe > Cu heavy metal concentrations in that order. While the concentration of Cu and Fe in the tissues of all three fish species studied were within the WHO and FEPA prescribed limits for food fish, the concentration of Zn in the muscles of M. merluccius (0.262±0.052), C. harengus harengus (0.327±0.099), and S. scombrus (0.362±0.119) was above the prescribed limit (0.075 ppm) set by FEPA. An excessive amount of zinc in the body can cause nausea, headaches, decreased immunity, and appetite loss.Keywords: heavy metal, atomic absorption spectrophotometer, fish, agencies
Procedia PDF Downloads 691274 Nitrogen/Platinum Co-Doped TiO₂ for Enhanced Visible Light Photocatalytic Degradation of Brilliant Black
Authors: Sarre Nzaba, Bulelwa Ntsendwana, Bekkie Mamba, Alex Kuvarega
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Elimination of toxic organic compounds from wastewater is currently one of the most important subjects in water pollution control. The discharge of azo dyes such as Brilliant black (BB) into the water bodies has carcinogenic and mutagenic effects on humankind and the ecosystem. Conventional water treatment techniques fail to degrade these dyes completely thereby posing more problems. Advanced oxidation processes (AOPs) are promising technologies in solving the problem. Anatase type nitrogen-platinum (N,Pt) co-doped TiO₂ photocatalyts were prepared by a modified sol-gel method using amine terminated polyamidoamine generation 1 (PG1) as a template and source of nitrogen. SEM/ EDX, TEM, XRD, XPS, TGA, FTIR, RS, PL and UV-Vis were used to characterize the prepared nanomaterials. The synthesized photocatalysts exhibited lower band gap energies as compared to the commercial TiO₂ revealing a shift in band gap towards the visible light absorption region. Photocatalytic activity of N,Pt co-doped TiO₂ was measured by the reaction of photocatalytic degradation of BB dye. Enhanced photodegradation efficiency of BB was achieved after 180 min reaction time with initial concentration of 50 ppm BB solution. This was attributed to the rod-like shape of the materials, larger surface area, and enhanced absorption of visible light induced by N,Pt co-doping. The co-doped N,Pt also exhibited pseudo-first order kinetic behaviour with half-life and rate constant of 0.37 min 0.1984 min⁻¹ and respectively. N doped TiO₂ and N,Pt co-doped TiO₂ exhibited enhanced photocatalytic performances for the removal of BB from water.Keywords: N, Pt co-doped TiO₂, dendrimer, photodegradation, visible-light
Procedia PDF Downloads 1701273 Environmental Effects on Coconut Coir Fiber Epoxy Composites Having TiO₂ as Filler
Authors: Srikanth Korla, Mahesh Sharnangat
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Composite materials are being widely used in Aerospace, Naval, Defence and other branches of engineering applications. Studies on natural fibers is another emerging research area as they are available in abundance, and also due to their eco-friendly in nature. India being one of the major producer of coir, there is always a scope to study the possibilities of exploring coir as reinforment, and with different combinations of other elements of the composite. In present investigation effort is made to utilize properties possessed by natural fiber and make them enable with polymer/epoxy resin. In natural fiber coconut coir is used as reinforcement fiber in epoxy resin with varying weight percentages of fiber and filler material. Titanium dioxide powder (TiO2) is used as filler material with varying weight percentage including 0%, 2% and 4% are considered for experimentation. Environmental effects on the performance of the composite plate are also studied and presented in this project work; Moisture absorption test for composite specimens is conducted using different solvents including Kerosene, Mineral Water and Saline Water, and its absorption capacity is evaluated. Analysis is carried out in different combinations of Coir as fiber and TiO2 as filler material, and the best suitable composite material considering the strength and environmental effects is identified in this work. Therefore, the significant combination of the composite material is with following composition: 2% TiO2 powder 15% of coir fibre and 83% epoxy, under unique mechanical and environmental conditions considered in the work.Keywords: composite materials, moisture test, filler material, natural fibre composites
Procedia PDF Downloads 2051272 Electrospun Alginate Nanofibers Containing Spirulina Extract Double-Layered with Polycaprolactone Nanofibers
Authors: Seon Yeong Byeon, Hwa Sung Shin
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Nanofibrous sheets are of interest in the beauty industries due to the properties of moisturizing, adhesion to skin and delivery of nutrient materials. The benefit and function of the cosmetic products should not be considered without safety thus a non-toxic manufacturing process is ideal when fabricating the products. In this study, we have developed cosmetic patches consisting of alginate and Spirulina extract, a marine resource which has antibacterial and antioxidant effects, without addition of harmful cross-linkers. The patches obtained their structural stabilities by layer-upon-layer electrospinning of an alginate layer on a formerly spread polycaprolactone (PCL) layer instead of crosslinking method. The morphological characteristics, release of Spirulina extract, water absorption, skin adhesiveness and cytotoxicity of the double-layered patches were assessed. The image of scanning electron microscopy (SEM) showed that the addition of Spirulina extract has made the fiber diameter of alginate layers thinner. Impregnation of Spirulina extract increased their hydrophilicity, moisture absorption ability and skin adhesive ability. In addition, wetting the pre-dried patches resulted in releasing the Spirulina extract within 30 min. The patches were detected to have no cytotoxicity in the human keratinocyte cell-based MTT assay, but rather showed increased cell viability. All the results indicate the bioactive and hydro-adhesive double-layered patches have an excellent applicability to bioproducts for personal skin care in the trend of ‘A mask pack a day’.Keywords: alginate, cosmetic patch, electrospun nanofiber, polycaprolactone, Spirulina extract
Procedia PDF Downloads 3471271 A Comparison between TM: TM Co Doped and TM: RE Co Doped ZnO Based Advanced Materials for Spintronics Applications; Structural, Optical and Magnetic Property Analysis
Authors: V. V. Srinivasu, Jayashree Das
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Owing to the industrial and technological importance, transition metal (TM) doped ZnO has been widely chosen for many practical applications in electronics and optoelectronics. Besides, though still a controversial issue, the reported room temperature ferromagnetism in transition metal doped ZnO has added a feather to its excellence and importance in current semiconductor research for prospective application in Spintronics. Anticipating non controversial and improved optical and magnetic properties, we adopted co doping method to synthesise polycrystalline Mn:TM (Fe,Ni) and Mn:RE(Gd,Sm) co doped ZnO samples by solid state sintering route with compositions Zn1-x (Mn:Fe/Ni)xO and Zn1-x(Mn:Gd/Sm)xO and sintered at two different temperatures. The structure, composition and optical changes induced in ZnO due to co doping and sintering were investigated by XRD, FTIR, UV, PL and ESR studies. X-ray peak profile analysis (XPPA) and Williamson-Hall analysis carried out shows changes in the values of stress, strain, FWHM and the crystallite size in both the co doped systems. FTIR spectra also show the effect of both type of co doping on the stretching and bending bonds of ZnO compound. UV-Vis study demonstrates changes in the absorption band edge as well as the significant change in the optical band gap due to exchange interactions inside the system after co doping. PL studies reveal effect of co doping on UV and visible emission bands in the co doped systems at two different sintering temperatures, indicating the existence of defects in the form of oxygen vacancies. While the TM: TM co doped samples of ZnO exhibit ferromagnetism at room temperature, the TM: RE co doped samples show paramagnetic behaviour. The magnetic behaviours observed are supported by results from Electron Spin resonance (ESR) study; which shows sharp resonance peaks with considerable line width (∆H) and g values more than 2. Such values are usually found due to the presence of an internal field inside the system giving rise to the shift of resonance field towards the lower field. The g values in this range are assigned to the unpaired electrons trapped in oxygen vacancies. TM: TM co doped ZnO samples exhibit low field absorption peaks in their ESR spectra, which is a new interesting observation. We emphasize that the interesting observations reported in this paper may be considered for the improved futuristic applications of ZnO based materials.Keywords: co-doping, electro spin resonance, microwave absorption, spintronics
Procedia PDF Downloads 3391270 Effect of Joule Heating on Chemically Reacting Micropolar Fluid Flow over Truncated Cone with Convective Boundary Condition Using Spectral Quasilinearization Method
Authors: Pradeepa Teegala, Ramreddy Chetteti
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This work emphasizes the effects of heat generation/absorption and Joule heating on chemically reacting micropolar fluid flow over a truncated cone with convective boundary condition. For this complex fluid flow problem, the similarity solution does not exist and hence using non-similarity transformations, the governing fluid flow equations along with related boundary conditions are transformed into a set of non-dimensional partial differential equations. Several authors have applied the spectral quasi-linearization method to solve the ordinary differential equations, but here the resulting nonlinear partial differential equations are solved for non-similarity solution by using a recently developed method called the spectral quasi-linearization method (SQLM). Comparison with previously published work on special cases of the problem is performed and found to be in excellent agreement. The influence of pertinent parameters namely Biot number, Joule heating, heat generation/absorption, chemical reaction, micropolar and magnetic field on physical quantities of the flow are displayed through graphs and the salient features are explored in detail. Further, the results are analyzed by comparing with two special cases, namely, vertical plate and full cone wherever possible.Keywords: chemical reaction, convective boundary condition, joule heating, micropolar fluid, spectral quasilinearization method
Procedia PDF Downloads 3461269 Production and Quality Assessment of Antioxidant-Rich Biscuit Produced from Pearl Millet and Orange Peel Flour Blends
Authors: Oloniyo Rebecca Olajumoke
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The unstable free radicals molecules oxidize cells throughout the body to cause oxidative stress, which has been implicated in the pathogenesis of many chronic diseases. Thus, the consumption of antioxidant-rich snacks could help to reduce the production of these free radicals in the body. This study aimed at producing antioxidant–rich biscuits from an underutilized pearl millet and agricultural waste from orange peel flour (PMF and OPF, respectively) blends. Biscuits were produced from PMF, and OPF blends using various proportions (95:05; 90:10; 85:15; 80:20 with 100% PMF as control. The functional properties of the flours, as well as the antioxidant properties, physical evaluation, and consumer acceptability of the biscuits, were evaluated. The functional properties of the composite flour showed an increase in oil absorption capacity (7.73-8.80 g/ml), water absorption capacity (6.82-7.21 g/ml), foaming (3.91-5.88 g/ml), and emulsification (52.85-58.82 g/ml) properties. The increased addition of OPF significantly (p<0.05) increased the antioxidant properties of the biscuits produced from the composite flour. For instance, the ferric reducing properties (0.10-0.4 mgAAE/g), total flavonoid (1.20-8.12 mg QE/g), and ABTS radical scavenging (1.17-2.19 mmol/TEAC/g) of the composite flours were increasingly comparable to those of 100% PMF. The physical parameters of the biscuit were significantly different (p<0.05) from one another. The addition of OPF into PMF reduced the weight, diameter, and spread ratio of biscuits produced while contrarily increasing the height of the biscuit. The incorporation of OPF at 5% (95:05) substitution yielded a consumedly acceptable biscuit product. The significant increase in antioxidant properties with an increase in OPF during the production of biscuits would therefore increase the nutritional value and potential health benefits.Keywords: orange peel, biscuit, antioxidant, pearl millet
Procedia PDF Downloads 951268 Effects of Positron Concentration and Temperature on Ion-Acoustic Solitons in Magnetized Electron-Positron-Ion Plasma
Authors: S. K. Jain, M. K. Mishra
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Oblique propagation of ion-acoustic solitons in magnetized electron-positron-ion (EPI) plasma with warm adiabatic ions and isothermal electrons has been studied. Korteweg-de Vries (KdV) equation using reductive perturbation method has been derived for the system, which admits an obliquely propagating soliton solution. It is found that for the selected set of parameter values, the system supports only compressive solitons. Investigations reveal that an increase in positron concentration diminishes the amplitude as well as the width of the soliton. It is also found that the temperature ratio of electron to positron (γ) affects the amplitude of the solitary wave. An external magnetic field do not affect the amplitude of ion-acoustic solitons, but obliqueness angle (θ), the angle between wave vector and magnetic field affects the amplitude. The amplitude of the ion-acoustic solitons increases with increase in angle of obliqueness. Magnetization and obliqueness drastically affect the width of the soliton. An increase in ionic temperature decreases the amplitude and width. For the fixed set of parameters, profiles have been drawn to study the combined effect with variation of two parameters on the characteristics of the ion-acoustic solitons (i.e., amplitude and width). The result may be applicable to plasma in the laboratory as well as in the magnetospheric region of the earth.Keywords: ion-acoustic solitons, Korteweg-de Vries (KdV) equation, magnetized electron-positron-ion (EPI) plasma, reductive perturbation method
Procedia PDF Downloads 2931267 Numerical Simulation of the Dynamic Behavior of a LaNi5 Water Pumping System
Authors: Miled Amel, Ben Maad Hatem, Askri Faouzi, Ben Nasrallah Sassi
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Metal hydride water pumping system uses hydrogen as working fluid to pump water for low head and high discharge. The principal operation of this pump is based on the desorption of hydrogen at high pressure and its absorption at low pressure by a metal hydride. This work is devoted to study a concept of the dynamic behavior of a metal hydride pump using unsteady model and LaNi5 as hydriding alloy. This study shows that with MHP, it is possible to pump 340l/kg-cycle of water in 15 000s using 1 Kg of LaNi5 at a desorption temperature of 360 K, a pumping head equal to 5 m and a desorption gear ratio equal to 33. This study reveals also that the error given by the steady model, using LaNi5 is about 2%.A dimensional mathematical model and the governing equations of the pump were presented to predict the coupled heat and mass transfer within the MHP. Then, a numerical simulation is carried out to present the time evolution of the specific water discharge and to test the effect of different parameters (desorption temperature, absorption temperature, desorption gear ratio) on the performance of the water pumping system (specific water discharge, pumping efficiency and pumping time). In addition, a comparison between results obtained with steady and unsteady model is performed with different hydride mass. Finally, a geometric configuration of the reactor is simulated to optimize the pumping time.Keywords: dynamic behavior, LaNi5, performance of water pumping system, unsteady model
Procedia PDF Downloads 2051266 Electrochemical Synthesis of ZnTe and Cu-ZnTe Thin Films for Low Resistive Ohmic Back Contact for CdS/CdTe Solar Cells
Authors: Shivaji M. Sonawane, N. B. Chaure
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ZnTe is direct band gap, the P-type semiconductor with the high absorption coefficient of the order of 104cm-1 is suitable for solar cell development. It can be used as a low resistive ohmic contact to CdS/CdTe or tandem solar cell application. ZnTe and Cu-ZnTe thin film have been electrochemically synthesized on to fluorine-doped tin oxide coated glass substrates using three electrode systems containing Ag/AgCl, graphite and FTO as reference, counter and working electrode respectively were used to deposit the thin films. The aqueous electrolytic solution consist of 0.5M TeO2, 0.2M ZnSO4, and 0.1M Na3C6H5O7:2H2O, 0.1MC6H8O7:H2O and 0.1mMCuSO4 with PH 2.5 at room temperature was used. The reaction mechanism is studied in the cyclic voltammetry to identify the deposition potentials of ZnTe and Cu-ZnTe.The potential was optimized in the range -0,9 to -1,1 V. Vs Ag/AgCl reference electrode. The effect of deposition potential on the structural properties was studied by using X-ray diffraction. The X-ray diffraction result reveled cubic crystal structure of ZnTe with preferential (111) orientation with cubic structure. The surface morphology and film composition were analyzed by means of Scanning electron microscopy (SEM) and Energy Dispersive Analysis of X- Rays (EDAX). The optical absorption measurement has been analyzed for the band gap determination of deposited layers about 2.26 eV by UV-Visible spectroscopy. The drastic change in resistivity has been observed due to incorporation of copper probably due to the diffusion of Cu into grain boundaries.Keywords: ohmic back contact, zinc telluride, electrodeposition, photovoltaic devices
Procedia PDF Downloads 2281265 Photoluminescence and Energy Transfer Studies of Dy3+ Ions Doped Lithium Lead Alumino Borate Glasses for W-LED and Laser Applications
Authors: Nisha Deopa, A. S. Rao
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Lithium Lead Alumino Borate (LiPbAlB) glasses doped with different Dy3+ ions concentration were synthesized to investigate their viability in solid state lighting (SSL) technology by melt quenching techniques. From the absorption spectra, bonding parameters (ð) were investigated to study the nature of bonding between Dy3+ ions and its surrounding ligands. Judd-Ofelt (J-O) intensity parameters (Ω = 2, 4, 6), estimated from the experimental oscillator strengths (fex) of the absorption spectral features were used to evaluate the radiative parameters of different transition levels. From the decay curves, experimental lifetime (τex) were measured and coupled with the radiative lifetime to evaluate the quantum efficiency of the as-prepared glasses. As Dy3+ ions concentration increases, decay profile changes from exponential to non-exponential through energy transfer mechanism (ETM) in turn decreasing experimental lifetime. In order to investigate the nature of ETM, non-exponential decay curves were fitted to Inkuti–Hirayama (I-H) model which further confirms dipole-dipole interaction. Among all the emission transition, 4F9/2 6H15/2 transition (483 nm) is best suitable for lasing potentialities. By exciting titled glasses in n-UV to blue regions, CIE chromaticity coordinates and Correlated Color Temperature (CCT) were calculated to understand their capability in cool white light generation. From the evaluated radiative parameters, CIE co-ordinates, quantum efficiency and confocal images it was observed that glass B (0.5 mol%) is a potential candidate for developing w-LEDs and lasers.Keywords: energy transfer, glasses, J-O parameters, photoluminescence
Procedia PDF Downloads 2141264 Aerodynamic Design Optimization of High-Speed Hatchback Cars for Lucrative Commercial Applications
Authors: A. Aravind, M. Vetrivel, P. Abhimanyu, C. A. Akaash Emmanuel Raj, K. Sundararaj, V. R. S. Kumar
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The choice of high-speed, low budget hatchback car with diversified options is increasing for meeting the new generation buyers trend. This paper is aimed to augment the current speed of the hatchback cars through the aerodynamic drag reduction technique. The inverted airfoils are facilitated at the bottom of the car for generating the downward force for negating the lift while increasing the current speed range for achieving a better road performance. The numerical simulations have been carried out using a 2D steady pressure-based k-ɛ realizable model with enhanced wall treatment. In our numerical studies, Reynolds-averaged Navier-Stokes model and its code of solution are used. The code is calibrated and validated using the exact solution of the 2D boundary layer displacement thickness at the Sanal flow choking condition for adiabatic flows. We observed through the parametric analytical studies that the inverted airfoil integrated with the bottom surface at various predesigned locations of Hatchback cars can improve its overall aerodynamic efficiency through drag reduction, which obviously decreases the fuel consumption significantly and ensure an optimum road performance lucratively with maximum permissible speed within the framework of the manufactures constraints.Keywords: aerodynamics of commercial cars, downward force, hatchback car, inverted airfoil
Procedia PDF Downloads 2751263 The Effect of Pozzolan Addition on the Physico-Chemical and Mechanical Properties of Mortars Based on Cement Resistant to Sulfate (CRS)
Authors: L. Belagraa, A. Belguendouz, Y. Rouabah, A. Bouzid, A. Noui, O. Kessal
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The use of cements CRS in aggressive environments showed a lot of benefits as like good mechanical responses and therefore better durability, however, their manufacturing consume a lot of clinker, which leads to the random hazardous deposits, the shortage of natural resources and the gas and the dust emissions mainly; (CO2) with its ecological negative impact on the environment. Technical, economic and environmental benefits by the use of blended cements have been reported and being considered as a research area of great interest. The purpose of this study is to evaluate the influence of the substitution of natural pozzolan on the physico-chemical properties of the new formulated binder and the mechanical behavior of mortar containing this binary cement. Hence, the pozzolan replacement is composed with different proportions (0%, 2.5%, 5%, 7.5% and 10%). The physico-chemical properties of cement resistant to sulfate (CRS) alternative composition were investigated. Further, the behavior of the mortars based on this binder is studied. These characteristics includes chemical composition, density and fineness, consistency, setting time, shrinkage, absorption and the mechanical response. The results obtained showed that the substitution of pozzolan at the optimal ratio of 5% has a positive effect on the resulting cement, greater specific surface area, reduced water demand, accelerating the process of hydration, a better mechanical responses and decreased absorption. Therefore, economic and ecological cement based on mineral addition like pozzolan could be possible as well as advantageous to the formulation of environmental mortars.Keywords: Cement Resistant to Sulfate (CRS), environmental mortars mechanical response, physico-chemical properties, pozzolan
Procedia PDF Downloads 3611262 Alumina Supported Cu-Mn-Cr Catalysts for CO and VOCs oxidation
Authors: Krasimir Ivanov, Elitsa Kolentsova, Dimitar Dimitrov, Petya Petrova, Tatyana Tabakova
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This work studies the effect of chemical composition on the activity and selectivity of γ–alumina supported CuO/ MnO2/Cr2O3 catalysts toward deep oxidation of CO, dimethyl ether (DME) and methanol. The catalysts were prepared by impregnation of the support with an aqueous solution of copper nitrate, manganese nitrate and CrO3 under different conditions. Thermal, XRD and TPR analysis were performed. The catalytic measurements of single compounds oxidation were carried out on continuous flow equipment with a four-channel isothermal stainless steel reactor. Flow-line equipment with an adiabatic reactor for simultaneous oxidation of all compounds under the conditions that mimic closely the industrial ones was used. The reactant and product gases were analyzed by means of on-line gas chromatographs. On the basis of XRD analysis it can be concluded that the active component of the mixed Cu-Mn-Cr/γ–alumina catalysts consists of at least six compounds – CuO, Cr2O3, MnO2, Cu1.5Mn1.5O4, Cu1.5Cr1.5O4 and CuCr2O4, depending on the Cu/Mn/Cr molar ratio. Chemical composition strongly influences catalytic properties, this influence being quite variable with regards to the different processes. The rate of CO oxidation rapidly decrease with increasing of chromium content in the active component while for the DME was observed the reverse trend. It was concluded that the best compromise are the catalysts with Cu/(Mn + Cr) molar ratio 1:5 and Mn/Cr molar ratio from 1:3 to 1:4.Keywords: Cu-Mn-Cr oxide catalysts, volatile organic compounds, deep oxidation, dimethyl ether (DME)
Procedia PDF Downloads 3691261 Normal Coordinate Analysis, Molecular Structure, Vibrational, Electronic Spectra, and NMR Investigation of 4-Amino-3-Phenyl-1H-1,2,4-Triazole-5(4H)-Thione by Ab Initio HF and DFT Method
Authors: Khaled Bahgat
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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations
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