Search results for: carbonate chemistry
795 Impact of Chemical Flooding on Displacement Efficiency in Shallow Carbonate Marine Reservoir (Case Study)
Authors: Tarek Duzan, Walid Eddib
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The marine shallow carbonate reservoir (G- Eocene) is one of the biggest mature water drive reservoir of Waha Oil Company. The cumulative oil produced up to date is about to eighty percent of the booked original oil in place at ninety five percent of Water cut. However, the company believes that there is a good amount of remaining oil left need to be recovered. Many laboratory studies have been conducted to see the possibility drain the commercial oil left behind using two types of gases, namely, carbone dioxide and enriched hydrocarbon gas injection. The conclusions of those cases were inconclusive Technically and Economically. Therefore, the company has decided to verify another Tertiary Recovery (EOR) technique that may be applied to the interested reservoir. A global screening criteria and quick Laboratory chemical tests have been conducted by using many types of chemical injection into real rock samples. The outcomes were unique economically and provide a significant increase in the commercial oil left. Finally, the company has started conducting a sector pilot plan before proceeding with a full plan. There are many wellbores available to use in a potential field Enhanced Oil Recovery.Keywords: chemical lab. test, ASP, rock types, oil samples, and global screening criteria
Procedia PDF Downloads 137794 The Effectiveness of a Courseware in 7th Grade Chemistry Lesson
Authors: Oguz Ak
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In this study a courseware for the learning unit of `Properties of matters` in chemistry course is developed. The courseware is applied to 15 7th grade (about age 14) students in real settings. As a result of the study it is found that the students` grade in the learning unit significantly increased when they study the courseware themselves. In addition, the score improvements of the students who found the courseware is usable is not significantly higher than the score improvements of the students who did not found it usable.Keywords: computer based instruction, effect of courseware and usability of courseware, 7th grade
Procedia PDF Downloads 459793 Diversification of Productivity of the Oxfordian Subtidal Carbonate Factory in the Holy Cross Mountains
Authors: Radoslaw Lukasz Staniszewski
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The aim of the research was to verify lateral extent and thickness variability of individual limestone layers within early-Jurassic medium- and thick-bedded limestone interbedded with marlstones. Location: The main research area is located in the south-central part of Poland in the south-western part of Permo-Mesozoic margin of the Holy Cross Mountains. It includes outcroppings located on the line between Mieczyn and Wola Morawicka. The analyses were carried out on six profiles (Mieczyn, Gniezdziska, Tokarnia, Wola Morawicka, Morawica and Wolica) representing three early-Jurassic links: Jasna Gora layers, grey limestone, Morawica limestone. Additionally, an attempt was made to correlate the thickness sequence from the Holy Cross Mountains to the profile from the quarry in Zawodzie located 3 km east of Czestochowa. The distance between the outermost profiles is 122 km in a straight line. Methodology of research: The Callovian-Oxfordian border was taken as the reference point during the correlation. At the same time, ammonite-based stratigraphic studies were carried out, which allowed to identify individual packages in the remote outcroppings. The analysis of data collected during fieldwork was mainly devoted to the correlation of thickness sequences of limestone layers in subsequent profiles. In order to check the objectivity of the subsequent outcroppings, the profiles have been presented in the form of the thickness functions of the subsequent layers. The generated functions were auto-correlated, and the Pearson correlation coefficient was calculated. The next step in the research was to statistically determine the percentage increment of the individual layers thickness in the subsequent profiles, and on this basis to plot the function of relative carbonate productivity. Results: The result of the above-mentioned procedures consists in illustrating the extent of 34 rock layers across the examined area in demonstrating the repeatability of their success in subsequent outcroppings. It can also be observed that the thickness of individual layers in the Holy Cross Mountains is increasing from north-west towards south-east. Despite changes in the thickness of the layers in the profiles, their relations within the sequence remain constant. The lowest matching ratio of thickness sequence calculated using the Pearson correlation coefficient formula is 0.67, while the highest is 0.84. The thickness of individual layers changes between 4% and 230% over the examined area. Interpretation: Layers in the outcroppings covered by the research show continuity throughout the examined area and it is possible to precisely correlate them, which means that the process determining the formation of the layers was regional and probably included both the fringe of the Holy Cross Mountains and the north-eastern part of the Krakow-Czestochowa Jura Upland. Local changes in the sedimentation environment affecting the productivity of the subtidal carbonate factory only cause the thickness of the layers to change without altering the thickness proportions of the profiles. Based on the percentage of changes in the thickness of individual layers in the subsequent profiles, it can be concluded that the local productivity of the subtidal carbonate factory is increasing logarithmically.Keywords: Oxfordian, Holy Cross Mountains, carbonate factory, Limestone
Procedia PDF Downloads 115792 Exploring Students’ Visual Conception of Matter and Its Implications to Teaching and Learning Chemistry
Authors: Allen A. Espinosa, Arlyne C. Marasigan, Janir T. Datukan
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The study explored how students visualize the states and classifications of matter using scientific models. It also identified misconceptions of students in using scientific models. In general, high percentage of students was able to use scientific models correctly and only a little misconception was identified. From the result of the study, a teaching framework was formulated wherein scientific models should be employed in classroom instruction to visualize abstract concepts in chemistry and for better conceptual understanding.Keywords: visual conception, scientific models, mental models, states of matter, classification of matter
Procedia PDF Downloads 397791 Ceramic Glazes from Recycled Bottle Glass
Authors: Suraphan Rattanavadi
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This research was a study based on an application of used glass in producing glaze on ceramics. The aim was to identify the factors in the production process that affected ceramic product property when used glass was applied as the ceramic glaze. The study factors included appropriate materials, appropriate temperature used in fusion process, percentage of water absorption, fluidity, crazing and appropriate proportion in glaze production by Biaxial Blend Technique and use of oxide in glaze coloring both on test and real product. The test of fluidity revealed that the glazes number 15 and 16 had appropriate fluidity ratio for use as basic glaze. When each glaze was mixed with oxide at different proportion, it was discovered that the glaze number 16 showed glossy brown with beautiful but not clear crazing, due to its dark shade. This was from the mixture of kaolin and pieces of glass at the ratio of 1:3 (kaolin : pieces of glass), affecting at 10% with iron oxide. When 0.5% of copper carbonate and 0.1% of tin oxide were added, the result was the glaze with glossy, Muzo emerald (green- blue) color with beautiful and clear crazing. Lastly, 0.4% of cobalt carbonate was added, ending in the glaze with glossy, bright blue with beautiful but not clear, due to its dark shade.Keywords: glaze, recycled, bottle glass, ceramic
Procedia PDF Downloads 303790 The Effects of Lithofacies on Oil Enrichment in Lucaogou Formation Fine-Grained Sedimentary Rocks in Santanghu Basin, China
Authors: Guoheng Liu, Zhilong Huang
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For more than the past ten years, oil and gas production from marine shale such as the Barnett shale. In addition, in recent years, major breakthroughs have also been made in lacustrine shale gas exploration, such as the Yanchang Formation of the Ordos Basin in China. Lucaogou Formation shale, which is also lacustrine shale, has also yielded a high production in recent years, for wells such as M1, M6, and ML2, yielding a daily oil production of 5.6 tons, 37.4 tons and 13.56 tons, respectively. Lithologic identification and classification of reservoirs are the base and keys to oil and gas exploration. Lithology and lithofacies obviously control the distribution of oil and gas in lithological reservoirs, so it is of great significance to describe characteristics of lithology and lithofacies of reservoirs finely. Lithofacies is an intrinsic property of rock formed under certain conditions of sedimentation. Fine-grained sedimentary rocks such as shale formed under different sedimentary conditions display great particularity and distinctiveness. Hence, to our best knowledge, no constant and unified criteria and methods exist for fine-grained sedimentary rocks regarding lithofacies definition and classification. Consequently, multi-parameters and multi-disciplines are necessary. A series of qualitative descriptions and quantitative analysis were used to figure out the lithofacies characteristics and its effect on oil accumulation of Lucaogou formation fine-grained sedimentary rocks in Santanghu basin. The qualitative description includes core description, petrographic thin section observation, fluorescent thin-section observation, cathode luminescence observation and scanning electron microscope observation. The quantitative analyses include X-ray diffraction, total organic content analysis, ROCK-EVAL.II Methodology, soxhlet extraction, porosity and permeability analysis and oil saturation analysis. Three types of lithofacies were mainly well-developed in this study area, which is organic-rich massive shale lithofacies, organic-rich laminated and cloddy hybrid sedimentary lithofacies and organic-lean massive carbonate lithofacies. Organic-rich massive shale lithofacies mainly include massive shale and tuffaceous shale, of which quartz and clay minerals are the major components. Organic-rich laminated and cloddy hybrid sedimentary lithofacies contain lamina and cloddy structure. Rocks from this lithofacies chiefly consist of dolomite and quartz. Organic-lean massive carbonate lithofacies mainly contains massive bedding fine-grained carbonate rocks, of which fine-grained dolomite accounts for the main part. Organic-rich massive shale lithofacies contain the highest content of free hydrocarbon and solid organic matter. Moreover, more pores were developed in organic-rich massive shale lithofacies. Organic-lean massive carbonate lithofacies contain the lowest content solid organic matter and develop the least amount of pores. Organic-rich laminated and cloddy hybrid sedimentary lithofacies develop the largest number of cracks and fractures. To sum up, organic-rich massive shale lithofacies is the most favorable type of lithofacies. Organic-lean massive carbonate lithofacies is impossible for large scale oil accumulation.Keywords: lithofacies classification, tuffaceous shale, oil enrichment, Lucaogou formation
Procedia PDF Downloads 218789 Facies Sedimentology and Astronomic Calibration of the Reinech Member (Lutetian)
Authors: Jihede Haj Messaoud, Hamdi Omar, Hela Fakhfakh Ben Jemia, Chokri Yaich
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The Upper Lutetian alternating marl–limestone succession of Reineche Member was deposited over a warm shallow carbonate platform that permits Nummulites proliferation. High-resolution studies of 30 meters thick Nummulites-bearing Reineche Member, cropping out in Central Tunisia (Jebel Siouf), have been undertaken, regarding pronounced cyclical sedimentary sequences, in order to investigate the periodicity of cycles and their related orbital-scale oceanic and climatic changes. The palaeoenvironmental and palaeoclimatic data are preserved in several proxies obtainable through high-resolution sampling and laboratories measurement and analysis as magnetic susceptibility (MS) and carbonates contents in conjunction with a wireline logging tools. The time series analysis of proxies permits to establish cyclicity orders present in the studied intervals which could be linked to the orbital cycles. MS records provide high-resolution proxies for relative sea level change in Late Lutetian strata. The spectral analysis of MS fluctuations confirmed the orbital forcing by the presence of the complete suite of orbital frequencies in the precession of 23 ka, the obliquity of 41 ka, and notably the two modes of eccentricity of 100 and 405 ka. Regarding the two periodic sedimentary cycles detected by wavelet analysis of proxy fluctuations which coincide with the long-term 405 ka eccentricity cycle, the Reineche Member spanned 0,8 Myr. Wireline logging tools as gamma ray and sonic were used as a proxies to decipher cyclicity and trends in sedimentation and contribute to identifying and correlate units. There are used to constraint the highest frequency cyclicity modulated by a long term wavelength cycling apparently controlled by clay content. Interpreted as a result of variations in carbonate productivity, it has been suggested that the marl-limestone couplets, represent the sedimentary response to the orbital forcing. The calculation of cycle durations through Reineche Member, is used as a geochronometer and permit the astronomical calibration of the geologic time scale. Furthermore, MS coupled with carbonate contents, and fossil occurrences provide strong evidence for combined detrital inputs and marine surface carbonate productivity cycles. These two synchronous processes were driven by the precession index and ‘fingerprinted’ in the basic marl–limestone couplets, modulated by orbital eccentricity.Keywords: magnetic susceptibility, cyclostratigraphy, orbital forcing, spectral analysis, Lutetian
Procedia PDF Downloads 292788 Hydrochemical Assessment and Quality Classification of Water in Torogh and Kardeh Dam Reservoirs, North-East Iran
Authors: Mojtaba Heydarizad
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Khorasan Razavi is the second most important province in north-east of Iran, which faces a water shortage crisis due to recent droughts and huge water consummation. Kardeh and Torogh dam reservoirs in this province provide a notable part of Mashhad metropolitan (with more than 4.5 million inhabitants) potable water needs. Hydrochemical analyses on these dam reservoirs samples demonstrate that MgHCO3 in Kardeh and CaHCO3 and to lower extent MgHCO3 water types in Torogh dam reservoir are dominant. On the other hand, Gibbs binary diagram demonstrates that rock weathering is the main factor controlling water quality in dam reservoirs. Plotting dam reservoir samples on Mg2+/Na+ and HCO3-/Na+ vs. Ca2+/ Na+ diagrams demonstrate evaporative and carbonate mineral dissolution is the dominant rock weathering ion sources in these dam reservoirs. Cluster Analyses (CA) also demonstrate intense role of rock weathering mainly (carbonate and evaporative minerals dissolution) in water quality of these dam reservoirs. Studying water quality by the U.S. National Sanitation Foundation (NSF) WQI index NSF-WQI, Oregon Water Quality Index (OWQI) and Canadian Water Quality Index DWQI index show moderate and good quality.Keywords: hydrochemistry, water quality classification, water quality indexes, Torogh and Kardeh dam reservoir
Procedia PDF Downloads 253787 Candida antarctica Lipase-B Catalyzed Alkaline-Hydrolysis of Some Aryl-Alkyl Acetate in Non-Aqueous Media
Authors: M. Merabet-Khelassi, Z. Houiene, L. Aribi-Zouioueche, O. Riant
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Lipases (EC.3.1.1.3) are efficient biotools widely used for their remarkable chemo-, regio- and enantio-selectivity, especially, in kinetic resolution of racemates. They offer access to a large panel of enantiopure building blocks, such as secondary benzylic alcohols, commonly used as synthetic intermediates in pharmaceutical and agrochemical industries. Due to the stability of lipases in both water and organic solvents poor in water, they are able to catalyze both transesterifications of arylalkylcarbinols and hydrolysis of their corresponding acetates. The use of enzymatic hydrolysis in aqueous media still limited. In this presentation, we expose a practical methodology for the preparation of optically enriched acetates using a Candida antarctica lipase B-catalyzed hydrolysis in non-aqueous media in the presence of alkaline carbonate salts. The influence of several parameters which can intervene on the enzymatic efficiency such as the impact of the introduction of the carbonates salts, its amount and the nature of the alkaline earth metal are discussed. The obtained results show that the use of sodium carbonate with CAL-B enhances drastically both reactivity and selectivity of this immobilized lipase. In all cases, the resulting alcohols and remaining acetates are obtained in high ee values (up to > 99 %), and the selectivities reach (E > 500).Keywords: alkaline-hydrolysis, enzymatic kinetic resolution, lipases, arylalkylcarbinol, non-aqueous media
Procedia PDF Downloads 160786 Superamolecular Chemistry and Packing of FAMEs in the Liquid Phase for Optimization of Combustion and Emission
Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder
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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR
Procedia PDF Downloads 339785 Intersections and Consequences of the Epistemology and Methodology used in Equity-Related Chemistry Education Research
Authors: Vanessa R. Ralph, Kathryn N. Hosbein, Megan Y. Deshaye, Paulette Vincent-Ruz
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The language of the statement “persistent achievement gaps between demographic groups” communicates much about the philosophies inherent to the author. In this synthesis of two flagship journals of Chemistry Education Research: Chemistry Education Research and Practice and the Journal of Chemical Education, the use and investigation of equity was examined by the language, epistemology, and methodologies of the researchers. Findings include a considerable increase in the use and investigation of equity in these journals following the years 2012 and 2020. While an increase in consciousness of equity was apparent, epistemologies were stagnated. The majority reflects a deficit-oriented perspective wherein deficits are attributed to students as a “lack of achievement” inherent to specific “demographic groups” and minimized as “gaps” rather than systemic inequities. The lack of epistemological progress may be the result of reading and citing literature within discipline-based education research, failing to acknowledge the efforts propagated for decades by equity theory advancement in disciplines of sociology and psychology. To envision liberated educational systems across the globe, one must first contend with the biases within.Keywords: liberating education research, philosophy of research, synthesis, review
Procedia PDF Downloads 202784 Synthesis of 5-Substituted 1H-Tetrazoles in Deep Eutectic Solvent
Authors: Swapnil A. Padvi, Dipak S. Dalal
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The chemistry of tetrazoles has been grown tremendously in the past few years because tetrazoles are important and useful class of heterocyclic compounds which have a widespread application such as anticancer, antimicrobial, analgesics, antibacterial, antifungal, antihypertensive, and anti-allergic drugs in medicinal chemistry. Furthermore, tetrazoles have application in material sciences as explosives, rocket propellants, and in information recording systems. In addition to this, they have a wide range of application in coordination chemistry as a ligand. Deep eutectic solvents (DES) have emerged over the current decade as a novel class of green reaction media and applied in various fields of sciences because of their unique physical and chemical properties similar to the ionic liquids such as low vapor pressure, non-volatility, high thermal stability and recyclability. In addition, the reactants of DES are cheaply available, low-toxic, and biodegradable, which makes them predominantly required for large-scale applications effectively in industrial production. Herein we report the [2+3] cycloaddition reaction of organic nitriles with sodium azide affords the corresponding 5-substituted 1H-tetrazoles in six different types of choline chloride based deep eutectic solvents under mild reaction condition. Choline chloride: ZnCl2 (1:2) showed the best results for the synthesis of 5-substituted 1 H-tetrazoles. This method reduces the disadvantages such as: the use of toxic metals and expensive reagents, drastic reaction conditions and the presence of dangerous hydrazoic acid. The approach provides environment-friendly, short reaction times, good to excellent yields; safe process and simple workup make this method an attractive and useful contribution to present green organic synthesis of 5-substituted-1H-tetrazoles. All synthesized compounds were characterized by IR, 1H NMR, 13C NMR and Mass spectroscopy. DES can be recovered and reused three times with very little loss in activity.Keywords: click chemistry, choline chloride, green chemistry, deep eutectic solvent, tetrazoles
Procedia PDF Downloads 229783 Preparation of MgO Nanoparticles by Green Methods
Authors: Maryam Sabbaghan, Pegah Sofalgar
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Over the past few decades, a significant amount of research activities in the chemical community has been directed towards green synthesis. This area of chemistry has received extensive attention because of environmentally benign processes as well as economically viable. In this article, the MgO nanoparticles were prepared by different methods in the present of ionic liquids. A wide range of Magnesium oxide particle sizes within the nanometer scale is obtained by these methods. The structure of these MgO particles was studied by using X-ray diffraction (XRD), Infrared spectroscopy (IR), and scanning electron microscopy (SEM). It was found that the formation of nanoparticle could involve the role of performed 'nucleus' and used template to control the growth rate of nucleuses. The crystallite size of the MgO products was in a range from 31 to 77 nm.Keywords: MgO, ionic liquid, nanoparticles, green chemistry
Procedia PDF Downloads 288782 Sono- and Photocatalytic Degradation of Indigocarmine in Water Using ZnO
Authors: V. Veena, Suguna Yesodharan, E. P. Yesodharan
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Two Advanced Oxidation Processes (AOP) i.e., sono- and photo-catalysis mediated by semiconductor oxide catalyst, ZnO has been found effective for the removal of trace amounts of the toxic dye pollutant Indigocarmine (IC) from water. The effect of various reaction parameters such as concentration of the dye, catalyst dosage, temperature, pH, dissolved oxygen etc. as well as the addition of oxidisers and presence of salts in water on the rate of degradation has been evaluated and optimised. The degradation follows variable kinetics depending on the concentration of the substrate, the order of reaction varying from 1 to 0 with increase in concentration. The reaction proceeds through a number of intermediates and many of them have been identified using GCMS technique. The intermediates do not affect the rate of degradation significantly. The influence of anions such as chloride, sulphate, fluoride, carbonate, bicarbonate, phosphate etc. on the degradation of IC is not consistent and does not follow any predictable pattern. Phosphates and fluorides inhibit the degradation while chloride, sulphate, carbonate and bicarbonate enhance. Adsorption studies of the dye in the absence as well as presence of these anions show that there may not be any direct correlation between the adsorption of the dye on the catalyst and the degradation. Oxidants such as hydrogen peroxide and persulphate enhance the degradation though the combined effect and it is less than the cumulative effect of individual components. COD measurements show that the degradation proceeds to complete mineralisation. The results will be presented and probable mechanism for the degradation will be discussed.Keywords: AOP, COD, indigocarmine, photocatalysis, sonocatalysis
Procedia PDF Downloads 333781 Isosorbide Bis-Methyl Carbonate: Opportunities for an Industrial Model Based on Biomass
Authors: Olga Gomez De Miranda, Jose R. Ochoa-Gomez, Stefaan De Wildeman, Luciano Monsegue, Soraya Prieto, Leire Lorenzo, Cristina Dineiro
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The chemical industry is facing a new revolution. As long as processes based on the exploitation of fossil resources emerged with force in the XIX century, Society currently demands a new radical change that will lead to the complete and irreversible implementation of a circular sustainable economic model. The implementation of biorefineries will be essential for this. There, renewable raw materials as sugars and other biomass resources are exploited for the development of new materials that will partially replace their petroleum-derived homologs in a safer, and environmentally more benign approach. Isosorbide, (1,4:3,6-dianhydro-d-glucidol) is a primary bio-based derivative obtained from the plant (poly) saccharides and a very interesting example of a useful chemical produced in biorefineries. It can, in turn, be converted to other secondary monomers as isosorbide bis-methyl carbonate (IBMC), whose main field of application can be as a key biodegradable intermediary substitute of bisphenol-A in the manufacture of polycarbonates, or as an alternative to the toxic isocyanates in the synthesis of new polyurethanes (non-isocyanate polyurethanes) both with a huge application market. New products will present advantageous mechanical or optical properties, as well as improved behavior in non-toxicity and biodegradability aspects in comparison to their petro-derived alternatives. A robust production process of IBMC, a biomass-derived chemical, is here presented. It can be used with different raw material qualities using dimethyl carbonate (DMC) as both co-reactant and solvent. It consists of the transesterification of isosorbide with DMC under soft operational conditions, using different basic catalysts, always active with the isosorbide characteristics and purity. Appropriate isolation processes have been also developed to obtain crude IBMC yields higher than 90%, with oligomers production lower than 10%, independently of the quality of the isosorbide considered. All of them are suitable to be used in polycondensation reactions for polymers obtaining. If higher qualities of IBMC are needed, a purification treatment based on nanofiltration membranes has been also developed. The IBMC reaction-isolation conditions established in the laboratory have been successfully modeled using appropriate software programs and moved to a pilot-scale (production of 100 kg of IBMC). It has been demonstrated that a highly efficient IBMC production process able to be up-scaled under suitable market conditions has been obtained. Operational conditions involved the production of IBMC involve soft temperature and energy needs, no additional solvents, and high operational efficiency. All of them are according to green manufacturing rules.Keywords: biomass, catalyst, isosorbide bis-methyl carbonate, polycarbonate, polyurethane, transesterification
Procedia PDF Downloads 130780 Investigation the Impact of Flipped Learning on Developing Meta-Cognitive Ability in Chemistry Courses of Science Education Students
Authors: R. Herscu-Kluska
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The rise of the flipped or inverted classroom meet the conceptual needs of our time. The evidence of increased student satisfaction and course grades improvement promoted the flipped learning approach. Due to the successful outcomes of the inverted classroom, the flipped learning became a pedagogy and educational rising strategy among all education sciences. The aim of this study is to analyze the effect of flipped classroom on higher order learning in chemistry courses since it has been suggested that in higher education courses, class time should focus on knowledge application. The results of this study indicate improving meta-cognitive thinking and learning skills. The students showed better ability to cope with higher order learning assignments during the actual class time, using inverted classroom strategy. These results suggest that flipped learning can be used as an effective pedagogy and educational strategy for developing higher order thinking skills, proved to contribute to building lifelong learning.Keywords: chemistry education, flipped classroom, flipped learning, inverted classroom, science education
Procedia PDF Downloads 342779 Synthesis of Star Compounds Bearing a Porphyrin Core and Cholic Acid Units by Using Click Chemistry: Study of the Optical Properties and Aggregation
Authors: Edgar Aguilar-Ortíz, Nicolas Lévaray, Mireille Vonlanthen, Eric G. Morales-Espinoza, Ernesto Rivera, Xiao Xia Zhu
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Four new star compounds bearing a porphyrin core and cholic acid units, (TPPh(Zn) tetra-CA, TPPh(2H) tetra-CA, TPPh(Zn) octa-CA and TPPh(2H) octa-CA), have been synthesized using the Click Chemistry approach, which consist on azide-alkyne couplings. These novel functionalized porphyrins were characterized by 1H and 13C NMR spectroscopy and their structure was confirmed by MALDI-TOF. The optical properties of these compounds were studied by absorption and fluorescence spectroscopy. On the other hand, order to evaluate the amphiphilic properties of the cholic acid units combined with the optical response of the porphyrin core, we performed absorption and fluorescence studies in function of the polarity of the environment. It was found that as soon as we increase the polarity of the solvent, the Zn-metallated porphyrins, (TPPh(Zn) tetra-CA and TPPh(Zn) octa-CA), are able to form J aggregates, whereas the free-base porphyrins, TPPh(2H) tetra-CA and TPPh(2H) octa-CA, behaved differently.Keywords: aggregates, amphiphilic, cholic acid, click-chemistry, porphyrin
Procedia PDF Downloads 302778 Geology, Geomorphology and Genesis of Andarokh Karstic Cave, North-East Iran
Authors: Mojtaba Heydarizad
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Andarokh basin is one of the main karstic regions in Khorasan Razavi province NE Iran. This basin is part of Kopeh-Dagh mega zone extending from Caspian Sea in the east to northern Afghanistan in the west. This basin is covered by Mozdooran Formation, Ngr evaporative formation and quaternary alluvium deposits in descending order of age. Mozdooran carbonate formation is notably karstified. The main surface karstic features in Mozdooran formation are Groove karren, Cleft karren, Rain pit, Rill karren, Tritt karren, Kamintza, Domes, and Table karren. In addition to surface features, deep karstic feature Andarokh Cave also exists in the region. Studying Ca, Mg, Mn, Sr, Fe concentration and Sr/Mn ratio in Mozdooran formation samples with distance to main faults and joints system using PCA analyses demonstrates intense meteoric digenesis role in controlling carbonate rock geochemistry. The karst evaluation in Andarokh basin varies from early stages 'deep seated karst' in Mesozoic to mature karstic system 'Exhumed karst' in quaternary period. Andarokh cave (the main cave in Andarokh basin) is rudimentary branch work consists of three passages of A, B and C and two entrances Andarokh and Sky.Keywords: Andarokh basin, Andarokh cave, geochemical analyses, karst evaluation
Procedia PDF Downloads 153777 Application of a Geomechanical Model to Justify the Exploitation of Bazhenov-Abalak Formation, Western Siberia
Authors: Yan Yusupov, Aleksandra Soldatova, Yaroslav Zaglyadin
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The object of this work is Bazhenov-Abalak unconventional formation (BAUF) of Western Siberia. On the base of the Geomechanical model (GMM), a methodology was developed for sweet spot intervals and zones for drilling horizontal wells with hydraulic fracturing. Based on mechanical rock typification, eight mechanical rock types (MRT) have been identified. Sweet spot intervals are represented by siliceous-carbonate (2), siliceous (5) and carbonate (8) MRT that have the greatest brittleness index (BRIT). A correlation has been established between the thickness of brittle intervals and the initial well production rates, which makes it possible to identify sweet spot zones for drilling horizontal wells with hydraulic fracturing. Brittle and ductile intervals are separated by a BRIT cut-off of 0.4 since wells located at points with BRIT < 0.4 have insignificant rates (less than 2 m³/day). Wells with an average BRIT in BAUF of more than 0.4 reach industrial production rates. The next application of GMM is associated with the instability of the overburdened clay formation above the top of the BAUF. According to the wellbore stability analysis, the recommended mud weight for this formation must be not less than 1.53–1.55 g/cc. The optimal direction for horizontal wells corresponds to the azimuth of Shmin equal to 70-80°.Keywords: unconventional reservoirs, geomechanics, sweet spot zones, borehole stability
Procedia PDF Downloads 65776 Efficiency of Different Types of Addition onto the Hydration Kinetics of Portland Cement
Authors: Marine Regnier, Pascal Bost, Matthieu Horgnies
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Some of the problems to be solved for the concrete industry are linked to the use of low-reactivity cement, the hardening of concrete under cold-weather and the manufacture of pre-casted concrete without costly heating step. The development of these applications needs to accelerate the hydration kinetics, in order to decrease the setting time and to obtain significant compressive strengths as soon as possible. The mechanisms enhancing the hydration kinetics of alite or Portland cement (e.g. the creation of nucleation sites) were already studied in literature (e.g. by using distinct additions such as titanium dioxide nanoparticles, calcium carbonate fillers, water-soluble polymers, C-S-H, etc.). However, the goal of this study was to establish a clear ranking of the efficiency of several types of additions by using a robust and reproducible methodology based on isothermal calorimetry (performed at 20°C). The cement was a CEM I 52.5N PM-ES (Blaine fineness of 455 m²/kg). To ensure the reproducibility of the experiments and avoid any decrease of the reactivity before use, the cement was stored in waterproof and sealed bags to avoid any contact with moisture and carbon dioxide. The experiments were performed on Portland cement pastes by using a water-to-cement ratio of 0.45, and incorporating different compounds (industrially available or laboratory-synthesized) that were selected according to their main composition and their specific surface area (SSA, calculated using the Brunauer-Emmett-Teller (BET) model and nitrogen adsorption isotherms performed at 77K). The intrinsic effects of (i) dry powders (e.g. fumed silica, activated charcoal, nano-precipitates of calcium carbonate, afwillite germs, nanoparticles of iron and iron oxides , etc.), and (ii) aqueous solutions (e.g. containing calcium chloride, hydrated Portland cement or Master X-SEED 100, etc.) were investigated. The influence of the amount of addition, calculated relatively to the dry extract of each addition compared to cement (and by conserving the same water-to-cement ratio) was also studied. The results demonstrated that the X-SEED®, the hydrated calcium nitrate, the calcium chloride (and, at a minor level, a solution of hydrated Portland cement) were able to accelerate the hydration kinetics of Portland cement, even at low concentration (e.g. 1%wt. of dry extract compared to cement). By using higher rates of additions, the fumed silica, the precipitated calcium carbonate and the titanium dioxide can also accelerate the hydration. In the case of the nano-precipitates of calcium carbonate, a correlation was established between the SSA and the accelerating effect. On the contrary, the nanoparticles of iron or iron oxides, the activated charcoal and the dried crystallised hydrates did not show any accelerating effect. Future experiments will be scheduled to establish the ranking of these additions, in terms of accelerating effect, by using low-reactivity cements and other water to cement ratios.Keywords: acceleration, hydration kinetics, isothermal calorimetry, Portland cement
Procedia PDF Downloads 255775 Wave Agitated Signatures in the Oolitic Limestones of Kunihar Formation, Proterozoic Simla Group, Lesser Himalaya, India
Authors: Alono Thorie, Ananya Mukhopadhyay
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Ooid bearing horizons of the Proterozoic Kunihar Formation, Simla Group, Lesser Himalaya have been addressed in the present work. The study is concentrated around the outskirts of Arki town, Solan district, Himachal Pradesh, India. Based on the sedimentary facies associations, the processes that promote the formation of ooids have been documented. The facies associations that have been recorded are: (i) Oolitic-Intraclastic grainstone (FA1), (ii) Oolitic grainstone (FA2), (iii) Boundstone (FA3), (iv) Dolomudstone (FA4) and (v) Rudstone (FA5). Oolitic-Intraclastic grainstone (FA1) mainly consists of well sorted ooids with concentric laminae and intraclasts. Large ooids with grain sizes more than 4 mm are characteristic of oolites throughout the area. Normally graded beds consisting of ooids and intraclasts are frequently documented in storm sediments in shelf environments and carbonate platforms. The well-sorted grainstone fabric indicates deposition in a high-energy shoal with tidal currents and storm reworking. FA2 comprises spherical to elliptical grains up to 8.5cm in size with concentric cortex and micritic nuclei. Peloids in FA2 are elliptical, rounded objects <0.3 mm in size. FA1 and FA2 have been recorded alongside boundstones (FA3) comprising stromatolites having columnar, wavy and domal morphology. Boundstones (FA3) reflect microbial growth in carbonate platforms and reefs. Dolomudstones (FA4) interbedded with cross laminated sandstones and erosional surfaces reflect sedimentation in storm dominated zones below fair-weather wave base. Rudstone (FA5) is composed of oolitic grainstone (FA2), boundstone (FA3) and dolomudstone (FA4). These clasts are few mm to more than 10 cm in length. Rudstones indicate deposition along a slope with intermittent influence of wave currents and storm activities. Most ooids from the Kunihar Formation are regular ooids with abundance of broken ooids. Compound and concentric ooids indicating medium to low energy environments are present but scarce. Ooids from high energy domains are more dominant than ooids developed from low energy environments. The unusually large size of the Kunihar ooids (more than 8.5 cm) is rare in the geological record. Development of carbonate deposits such as oolitic- intraclastic Grainstones (FA1), oolitic grainstones (FA2) and rudstones (FA5), and reflect deposition in an agitated beach environment with abundant microbial activity and high energy shallow marine waters influenced by tide, wave and storm currents. Occurrences of boundstone (FA4) or stromatolitic carbonate amongst oolitic facies (FA1 and FA2) and appearance of compound and concentric ooids indicate intervals of calm in between agitated phases of storm, wave and tidal activities.Keywords: proterozoic, Simla Group, ooids, stromatolites
Procedia PDF Downloads 187774 Synthesis of Antibacterial Bone Cement from Re-Cycle Biowaste Containing Methylmethacrylate (MMA) Matrix
Authors: Sungging Pintowantoro, Yuli Setiyorini, Rochman Rochim, Agung Purniawan
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The bacterial infections are frequent and undesired occurrences after bone fracture treatment. One approach to reduce the incidence of bone fracture infection is the additional of microbial agents into bone cement. In this study, the synthesis of bone cement from re-cycles biowaste was successfully conducted completed with anti-bacterial function. The re-cycle of biowaste using microwave assisted was done in our previous studies in order to produce some of powder (calcium carbonate, carbonated-hydroxyapatite and chitosan). The ratio of these powder combined with methylmethacrylate (MMA) as the matrix in bone cement were investigated using XRD, FTIR, SEM-EDX, hardness test and anti-bacterial test, respectively. From the XRD, FTIR and EDX were resulted the formation of carbonated-hydroxyapatite, calcium carbonate and chitosan. The morphology was revealed porous structure both C2H3K1L and C2H1K3L, respectively. The antibacterial activity was tested against Staphylococcus aureus (S. aureus) for 24 hours. The inhibition of S. aureus was clearly shown, the hollow zone was resulted in various distance 14.2mm, 7.5mm, and 7.7mm, respectively. The hardness test was depicted in various results, however, C2H1K3L can be achived 36.84HV which is closed to dry cancelous bone 35HV. In general, this study results was promising materials to use as bone cement materials.Keywords: biomaterials, biowaste recycling, materials processing, microwave processing
Procedia PDF Downloads 350773 Electrolyte Loaded Hexagonal Boron Nitride/Polyacrylonitrile Nanofibers for Lithium Ion Battery Application
Authors: Umran Kurtan, Hamide Aydin, Sevim Unugur Celik, Ayhan Bozkurt
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In the present work, novel hBN/polyacrylonitrile composite nanofibers were produced via electrospinning approach and loaded with the electrolyte for rechargeable lithium-ion battery applications. The electrospun nanofibers comprising various hBN contents were characterized by using Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), X-ray diffraction (XRD) and scanning electron microscopy (SEM) techniques. The influence of hBN/PAN ratios onto the properties of the porous composite system, such as fiber diameter, porosity, and the liquid electrolyte uptake capability were systematically studied. Ionic conductivities and electrochemical characterizations were evaluated after loading electrospun hBN/PAN composite nanofiber with liquid electrolyte, i.e., 1 M lithium hexafluorophosphate (LiPF6) in ethylene carbonate (EC)/ethyl methyl carbonate (EMC) (1:1 vol). The electrolyte loaded nanofiber has a highest ionic conductivity of 10−3 S cm⁻¹ at room temperature. According to cyclic voltammetry (CV) results it exhibited a high electrochemical stability window up to 4.7 V versus Li+/Li. Li//10 wt% hBN/PAN//LiCO₂ cell was produced which delivered high discharge capacity of 144 mAhg⁻¹ and capacity retention of 92.4%. Considering high safety and low cost properties of the resulting hBN/PAN fiber electrolytes, these materials can be suggested as potential separator materials for lithium-ion batteries.Keywords: hexagonal boron nitride, polyacrylonitrile, electrospinning, lithium ion battery
Procedia PDF Downloads 146772 Hydrometallurgical Treatment of Smelted Low-Grade WEEE
Authors: Ewa Rudnik
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Poster shows a comparison of hydrometallurgical routes of copper recovery from low-grade e-waste. Electronic scrap was smelted to produce Cu–Zn–Ag alloy. The alloy was then treated in the following ways: (a) anodic dissolution with simultaneous metal electrodeposition using ammoniacal and sulfuric acid solutions. This resulted in the separation of metals, where lead, silver and tin accumulated mainly in the slimes, while copper was transferred to the electrolyte and then recovered on the cathode. The best conditions of the alloy treatment were obtained in the sulfuric acid, where the final product was metal of high purity (99% Cu) at the current efficiency of 90%. (b) leaching in ammoniacal solutions of various compositions and then copper electrowinning. Alloy was leached in chloride, carbonate, sulfate and thiosulfate baths. This resulted in the separation of the metals, wherein copper and zinc were transferred to the electrolyte, while metallic tin and silver as well as lead salts remained in the slimes. Copper was selectively recovered from the ammoniacal solutions by the electrolysis, leaving zinc ions in the electrolyte. The best conditions of the alloy treatment were obtained in the ammonia-carbonate system, where the final product was copper of high purity (99.9%) at the current efficiency of 60%. Thiosulfate solution was not applicable for the leaching of the copper alloy due to secondary reactions of the formation of copper (I) thiosulfate complexes and precipitation of copper (I) sulfide.Keywords: alloy, electrolysis, e-waste, leaching
Procedia PDF Downloads 368771 A Study for Effective CO2 Sequestration of Hydrated Cement by Direct Aqueous Carbonation
Authors: Hyomin Lee, Jinhyun Lee, Jinyeon Hwang, Younghoon Choi, Byeongseo Son
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Global warming is a world-wide issue. Various carbon capture and storage (CCS) technologies for reducing CO2 concentration in the atmosphere have been increasingly studied. Mineral carbonation is one of promising method for CO2 sequestration. Waste cement generating from aggregate recycling processes of waste concrete is potentially a good raw material containing reactive components for mineral carbonation. The major goal of our long-term project is to developed effective methods for CO2 sequestration using waste cement. In the present study, the carbonation characteristics of hydrated cement were examined by conducting two different direct aqueous carbonation experiments. We also evaluate the influence of NaCl and MgCl2 as additives to increase mineral carbonation efficiency of hydrated cement. Cement paste was made with W:C= 6:4 and stored for 28 days in water bath. The prepared cement paste was pulverized to the size less than 0.15 mm. 15 g of pulverized cement paste and 200 ml of solutions containing additives were reacted in ambient temperature and pressure conditions. 1M NaCl and 0.25 M MgCl2 was selected for additives after leaching test. Two different sources of CO2 was applied for direct aqueous carbonation experiment: 0.64 M NaHCO3 was used for CO2 donor in method 1 and pure CO2 gas (99.9%) was bubbling into reacting solution at the flow rate of 20 ml/min in method 2. The pH and Ca ion concentration were continuously measured with pH/ISE Multiparameter to observe carbonation behaviors. Material characterization of reacted solids was performed by TGA, XRD, SEM/EDS analyses. The carbonation characteristics of hydrated cement were significantly different with additives. Calcite was a dominant calcium carbonate mineral after the two carbonation experiments with no additive and NaCl additive. The significant amount of aragonite and vaterite as well as very fine calcite of poorer crystallinity was formed with MgCl2 additive. CSH (calcium silicate hydrate) in hydrated cement were changed to MSH (magnesium silicate hydrate). This transformation contributed to the high carbonation efficiency. Carbonation experiment with method 1 revealed that that the carbonation of hydrated cement took relatively long time in MgCl2 solution compared to that in NaCl solution and the contents of aragonite and vaterite were increased as increasing reaction time. In order to maximize carbonation efficiency in direct aqueous carbonation with CO2 gas injection (method 2), the control of solution pH was important. The solution pH was decreased with injection of CO2 gas. Therefore, the carbonation efficiency in direct aqueous carbonation was closely related to the stability of calcium carbonate minerals with pH changes. With no additive and NaCl additive, the maximum carbonation was achieved when the solution pH was greater than 11. Calcium carbonate form by mineral carbonation seemed to be re-dissolved as pH decreased below 11 with continuous CO2 gas injection. The type of calcium carbonate mineral formed during carbonation in MgCl2 solution was closely related to the variation of solution pH caused by CO2 gas injection. The amount of aragonite significantly increased with decreasing solution pH, whereas the amount of calcite decreased.Keywords: CO2 sequestration, Mineral carbonation, Cement and concrete, MgCl2 and NaCl
Procedia PDF Downloads 379770 Micro-Analytical Data of Au Mineralization at Atud Gold Deposit, Eastern Desert, Egypt
Authors: A. Abdelnasser, M. Kumral, B. Zoheir, P. Weihed, M. Budakoglu, L. Gumus
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Atud gold deposits located at the central part of the Egyptian Eastern Desert of Egypt. It represents the vein-type gold mineralization at the Arabian-Nubian Shield in North Africa. Furthermore, this Au mineralization was closely associated with intense hydrothermal alteration haloes along the NW-SE brittle-ductile shear zone at the mined area. This study reports new data about the mineral chemistry of the hydrothermal and metamorphic minerals as well as the geothermobarometry of the metamorphism and determines the paragenetic interrelationship between Au-bearing sulfides and gangue minerals in Atud gold mine by using the electron microprobe analyses (EMPA). These analyses revealed that the ore minerals associated with gold mineralization are arsenopyrite, pyrite, chalcopyrite, sphalerite, pyrrhotite, tetrahedrite and gersdorffite-cobaltite. Also, the gold is highly associated with arsenopyrite and As-bearing pyrite as well as sphalerite with an average ~70 wt.% Au (+26 wt.% Ag) whereas it occurred either as disseminated grains or along microfractures of arsenopyrite and pyrite in altered wallrocks and mineralized quartz veins. Arsenopyrite occurs as individual rhombic or prismatic zoned grains disseminated in the quartz veins and wallrock and is intergrown with euhedral arsenian pyrite (with ~2 atom % As). Pyrite is As-bearing pyrite that occurs as disseminated subhedral or anhedral zoned grains replacing by chalcopyrite in some samples. Inclusions of sphalerite and pyrrhotite are common in the large pyrite grains. Secondary minerals such as sericite, calcite, chlorite and albite are disseminated either in altered wallrocks or in quartz veins. Sericite is the main secondary and alteration mineral associated with Au-bearing sulfides and calcite. Electron microprobe data of the sericite show that its muscovite component is high in all analyzed flakes (XMs= an average 0.89) and the phengite content (Mg+Fe a.p.f.u.) varies from 0.10 to 0.55 and from 0.13 to 0.29 in wallrocks and mineralized veins respectively. Carbonate occurs either as thin veinlets or disseminated grains in the mineralized quartz vein and/or the wallrocks. It has higher amount of calcite (CaCO3) and low amount of MgCO3 as well as FeCO3 in the wallrocks relative to the quartz veins. Chlorite flakes are associated with arsenopyrite and their electron probe data revealed that they are generally Fe-rich composition (FeOt 20.64–20.10 wt.%) and their composition is clinochlore either pycnochlorite or ripidolite with Al (iv) = 2.30-2.36 pfu and 2.41-2.51 pfu and with narrow range of estimated formation temperatures are (289–295°C) and (301-312°C) for pycnochlorite and ripidolite respectively. Albite is accompanied with chlorite with an Ab content is high in all analyzed samples (Ab= 95.08-99.20).Keywords: micro-analytical data, mineral chemistry, EMPA, Atud gold deposit, Egypt
Procedia PDF Downloads 324769 Enhancing Students’ Achievement, Interest and Retention in Chemistry through an Integrated Teaching/Learning Approach
Authors: K. V. F. Fatokun, P. A. Eniayeju
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This study concerns the effects of concept mapping-guided discovery integrated teaching approach on the learning style and achievement of chemistry students. The sample comprised 162 senior secondary school (SS 2) students drawn from two science schools in Nasarawa State which have equivalent mean scores of 9.68 and 9.49 in their pre-test. Five instruments were developed and validated while the sixth was purely adopted by the investigator for the study, Four null hypotheses were tested at α = 0.05 level of significance. Chi square analysis showed that there is a significant shift in students’ learning style from accommodating and diverging to converging and assimilating when exposed to concept mapping- guided discovery approach. Also t-test and ANOVA that those in experimental group achieve and retain content learnt better. Results of the Scheffe’s test for multiple comparisons showed that boys in the experimental group performed better than girls. It is therefore concluded that the concept mapping-guided discovery integrated approach should be used in secondary schools to successfully teach electrochemistry. It is strongly recommended that chemistry teachers should be encouraged to adopt this method for teaching difficult concepts.Keywords: integrated teaching approach, concept mapping-guided discovery, achievement, retention, learning styles and interest
Procedia PDF Downloads 326768 Quality Parameters of Offset Printing Wastewater
Authors: Kiurski S. Jelena, Kecić S. Vesna, Aksentijević M. Snežana
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Samples of tap and wastewater were collected in three offset printing facilities in Novi Sad, Serbia. Ten physicochemical parameters were analyzed within all collected samples: pH, conductivity, m - alkalinity, p - alkalinity, acidity, carbonate concentration, hydrogen carbonate concentration, active oxygen content, chloride concentration and total alkali content. All measurements were conducted using the standard analytical and instrumental methods. Comparing the obtained results for tap water and wastewater, a clear quality difference was noticeable, since all physicochemical parameters were significantly higher within wastewater samples. The study also involves the application of simple linear regression analysis on the obtained dataset. By using software package ORIGIN 5 the pH value was mutually correlated with other physicochemical parameters. Based on the obtained values of Pearson coefficient of determination a strong positive correlation between chloride concentration and pH (r = -0.943), as well as between acidity and pH (r = -0.855) was determined. In addition, statistically significant difference was obtained only between acidity and chloride concentration with pH values, since the values of parameter F (247.634 and 182.536) were higher than Fcritical (5.59). In this way, results of statistical analysis highlighted the most influential parameter of water contamination in offset printing, in the form of acidity and chloride concentration. The results showed that variable dependence could be represented by the general regression model: y = a0 + a1x+ k, which further resulted with matching graphic regressions.Keywords: pollution, printing industry, simple linear regression analysis, wastewater
Procedia PDF Downloads 233767 Renewable and Functional Biopolymers Using Green Chemistry
Authors: Aman Ullah
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The use of renewable resources in supplementing and/or replacing traditional petrochemical products, through green chemistry, is becoming the focus of research. The utilization of oils can play a primitive role towards sustainable development due to their large scale availability, built-in-functionality, biodegradability and no net CO2 production. Microwaves, being clean, green and environmentally friendly, are emerging as an alternative source for product development. Solvent free conversion of fatty acid methyl esters (FAME's) derived from canola oil and waste cooking oil under microwave irradiation demonstrated dramatically enhanced rates. The microwave-assisted reactions lead to the most valuable terminal olefins with enhanced yields, purities and dramatic shortening of reaction times. Various monomers/chemicals were prepared in high yield in very short time. The complete conversions were observed at temperatures as low as 40 ºC within less than five minutes. The products were characterized by GC-MS, GC-FID and NMR. The monomers were separated and polymerized into different polymers including biopolyesthers, biopolyesters, biopolyamides and biopolyolefins. The polymers were characterized in details for their structural, thermal, mechanical and viscoelastic properties. The ability for complete conversion of oils under solvent free conditions and synthesis of different biopolymers is undoubtedly an attractive concept from both an academic and an industrial point of view.Keywords: monomers, biopolymers, green chemistry, bioplastics, biomaterials
Procedia PDF Downloads 104766 DFT Theoretical Investigation for Evaluating Global Scalar Properties and Validating with Quantum Chemical Based COSMO-RS Theory for Dissolution of Bituminous and Anthracite Coal in Ionic Liquid
Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty
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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction
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