Search results for: organic chemistry

Authors: A. Ribeiro, N. Valério, C. Vilarinho, J. Araujo, J. Carvalho

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Res2ValHUM project involves institutions from the Spanish Autonomous Region of Galicia and the north of Portugal (districts of Porto and Braga) and has as overall objectives of promotion of composting as an process for the correct managing of organic waste, valorization of compost in different fields or applications for the constitution of products with high added value, reducing of raw materials losses, and reduction of the amount of waste throw in landfills. Three main actions were designed to achieve the objectives: development of a management tool to improve collection and residue channeling for composting, sensibilization of the population for composting and characterization of the chemical and biological properties of compost and humic and fulvic substances to envisage high-value applications of compost. Here we present the cooperative activity of Galician and northern Portuguese institutions to valorize organic waste in both regions with common socio-economic characteristics and residue management problems. Results from the creation of the resource manage tool proved the existence of a large number of agricultural wastes that could be valorized. In the North of Portugal, the wastes from maize, oats, potato, apple, grape pomace, rye, and olive pomace can be highlighted. In the Autonomous Region of Galicia the wastes from maize, wheat, potato, apple, and chestnuts can be emphasized. Regarding the isolation and identification of microbial consortia from compost samples, results proved microorganisms belong mainly to the genus Bacillus spp. Among all the species identified in compost samples, Bacillus licheniformis can be highlighted in the production of humic and fulvic acids.

Keywords: agricultural wastes, Bacillus licheniformis, Bacillus spp., humic-acids, fulvic-acids

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Authors: R. Ouafi, F. Ouafi

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We study the problem of cutting a rectangular material entity into smaller sub-entities of trapezoidal forms with minimum waste of the material. This problem will be denoted TCP (Trapezoidal Cutting Problem). The TCP has many applications in manufacturing processes of various industries: pipe line design (petro chemistry), the design of airfoil (aeronautical) or cuts of the components of textile products. We introduce an orthogonal build to provide the optimal horizontal and vertical homogeneous strips. In this paper we develop a general heuristic search based upon orthogonal build. By solving two one-dimensional knapsack problems, we combine the horizontal and vertical homogeneous strips to give a non orthogonal cutting pattern.

Keywords: combinatorial optimization, cutting problem, heuristic

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Authors: Yihunie Hibstie Asres, Manny Mathuthu

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Farmers may not be conscious for their farmland’s nutrients, soil organic matter, water and air because they simply concerned only for their labor availability and soil fertility losses. The composition and proportion of these components greatly influence soil physical properties, including texture, structure, and porosity, the fraction of pore space in a soil. The soil of this farmland must be able to supply adequate amount of plant nutrients, in forms which can be absorbed by the crop, within its lifespan. Deficiencies or imbalances in the supply of any of essential elements can compromise growth, affecting root development, cell division, crop quality, crop yield and resistance to disease and drought. This study was conducted to fill this knowledge gap in order to develop economically vital and environmentally accepted nutrient management strategies for the use of soils in agricultural lands. The objective of this study is to assess the elemental contents and concentration of soil samples collected from farmlands of ‘Yebrage’ using Neutron Activation Analysis (NAA) techniques regardless of oxidation state, chemical form or physical locations. NAA is used to determine the elemental composition and concentrations present in a soil. The macro/micronutrient and organic matter deficiencies have been verified in agricultural soils through increased use of soil testing and plant analysis. The challenge for agriculture over the coming decades will meet the world’s increasing demands for food in a sustainable way. Current issues and future challenges point out that as long as agriculture remains a soil-based industry, major decreases in productivity likely to be attained ensuring that plants do not have adequate and balanced supply of nutrients.

Keywords: NAA, Yebrage, Chemoga, macro/micronutrient

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Authors: Marcin Zielinski, Marcin Debowski, Paulina Rusanowska, Magda Dudek

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As a result of sonification, the destruction of complex biomass structures results in an increase in the biogas yield from the conditioned material. First, the amount of organic matter released into the solution due to disintegration was determined. This parameter was determined by changes in the carbon content in liquid phase of the conditioned substrate. The amount of carbon in the liquid phase increased with the prolongation of the sonication time to 16 min. Further increase in the duration of sonication did not cause a statistically significant increase in the amount of organic carbon in the liquid phase. The disintegrated material was then used for respirometric measurements for determination of the impact of the conditioning process used on methane fermentation effectiveness. The relationship between the amount of energy introduced into the lignocellulosic substrate and the amount of biogas produced has been demonstrated. Statistically significant increase in the amount of biogas was observed until sonication of 16 min. Further increase in energy in the conditioning process did not significantly increase the production of biogas from the treated substrate. The biogas production from the conditioned substrate was 17% higher than from the reference biomass at that time. The ultrasonic disintegration method did not significantly affect the observed biogas composition. In all series, the methane content in the produced biogas from the conditioned substrate was similar to that obtained with the raw substrate sample (51.1%). Another method of substrate conditioning was hydrothermal depolymerization. This method consists in application of increased temperature and pressure to substrate. These phenomena destroy the structure of the processed material, the release of organic compounds to the solution, which should lead to increase the amount of produced biogas from such treated biomass. The hydrothermal depolymerization was conducted using an innovative microwave heating method. Control measurements were performed using conventional heating. The obtained results indicate the relationship between depolymerization temperature and the amount of biogas. Statistically significant value of the biogas production coefficients increased as the depolymerization temperature increased to 150°C. Further raising the depolymerization temperature to 180°C did not significantly increase the amount of produced biogas in the respirometric tests. As a result of the hydrothermal depolymerization obtained using microwave at 150°C for 20 min, the rate of biogas production from the Sida silage was 780 L/kg VS, which accounted for nearly 50% increase compared to 370 L/kg VS obtained from the same silage but not depolymerised. The study showed that by microwave heating it is possible to effectively depolymerized substrate. Significant differences occurred especially in the temperature range of 130-150ºC. The pre-treatment of Sida hermaphrodita silage (biogas substrate) did not significantly affect the quality of the biogas produced. The methane concentration was about 51.5% on average. The study was carried out in the framework of the project under program BIOSTRATEG funded by the National Centre for Research and Development No. 1/270745/2/NCBR/2015 'Dietary, power, and economic potential of Sida hermaphrodita cultivation on fallow land'.

Keywords: disintegration, biogas, methane fermentation, Virginia fanpetals, biomass

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Authors: Aleksander Ejsmont, Stefan Wuttke, Joanna Goscianska

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Gaining control over particle shape, size and crystallinity is an ongoing challenge for many materials. Especially metalorganic frameworks (MOFs) are recently widely studied. Besides their remarkable porosity and interesting topologies, morphology has proven to be a significant feature. It can affect the further material application. Thus seeking new approaches that enable MOF morphology modulation is important. MOFs are reticular structures, where building blocks are made up of organic linkers and metallic nodes. The most common strategy of ensuring metal source is using salts, which usually exhibit high solubility and hinder morphology control. However, there has been a growing interest in using metal oxides as structure-directing agents towards MOFs due to their very low solubility and shape preservation. Metal oxides can be treated as a metal reservoir during MOF synthesis. Up to now, reports in which receiving MOFs from metal oxides mostly present ZnO conversion to ZIF-8. However, there are other oxides, for instance, Co₃O₄, which often is overlooked due to their structural stability and insolubility in aqueous solutions. Cobalt-based materials are famed for catalytic activity. Therefore the development of their efficient synthesis is worth attention. In the presented work, an optimized Co₃O₄transition to Co-MOFviaa solvothermal approach was proposed. The starting point of the research was the synthesis of Co₃O₄ flower petals and needles under hydrothermal conditions using different cobalt salts (e.g., cobalt(II) chloride and cobalt(II) nitrate), in the presence of urea, and hexadecyltrimethylammonium bromide (CTAB) surfactant as a capping agent. After receiving cobalt hydroxide, the calcination process was performed at various temperatures (300–500 °C). Then cobalt oxides as a source of cobalt cations were subjected to reaction with trimesic acid in solvothermal environment and temperature of 120 °C leading to Co-MOF fabrication. The solution maintained in the system was a mixture of water, dimethylformamide, and ethanol, with the addition of strong acids (HF and HNO₃). To establish how solvents affect metal oxide conversion, several different solvent ratios were also applied. The materials received were characterized with analytical techniques, including X-ray powder diffraction, energy dispersive spectroscopy,low-temperature nitrogen adsorption/desorption, scanning, and transmission electron microscopy. It was confirmed that the synthetic routes have led to the formation of Co₃O₄ and Co-based MOF varied in shape and size of particles. The diffractograms showed receiving crystalline phase for Co₃O₄, and also for Co-MOF. The Co₃O₄ obtained from nitrates and with using low-temperature calcination resulted in smaller particles. The study indicated that cobalt oxide particles of different size influence the efficiency of conversion and morphology of Co-MOF. The highest conversion was achieved using metal oxides with small crystallites.

Keywords: Co-MOF, solvothermal synthesis, morphology control, core-shell

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Authors: Koyar Rane

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Nano- to submicron size particles of narrow particle size distribution of semi-conducting TiO₂, ZnO, NiO, CuO, Fe₂O₃ have been synthesized by novel hydrazine method and tested for their gas sensing, photocatalytic and bactericidal activities and the behavior found to be enhanced when the oxides in the thin film forms, that obtained in a specially built spray pyrolysis reactor. Hydrazine method is novel in the sense, say, the UV absorption edge of the white pigment grade wide band gap (~3.2eV) TiO₂ and ZnO shifted to the visible region turning into yellowish particles, indicating modification occurring the band structure. The absorption in the visible region makes these oxides visible light sensitive photocatalysis in degrading pollutants, especially the organic dyes which otherwise increase the chemical oxygen demand of the drinking water, enabling the process feasible not under the harsh energetic UV radiation regime. The electromagnetic radiations on irradiation produce electron-hole pairs Semiconductor + hν → e⁻ + h⁺ The electron-hole pairs thus produced form Reactive Oxygen Species, ROS, on the surface of the semiconductors, O₂(adsorbed)+e⁻ → O₂• - superoxide ion OH-(surface)+h⁺ →•OH - Hydroxyl radical The ROS attack the organic material and micro-organisms. Our antibacterial studies indicate the metal oxides control the Biological Oxygen Demand (BOD) of drinking water which had beyond the safe level normally found in the municipal supply. Metal oxides in the thin film form show overall enhanced properties and the films are reusable. The results of the photodegradation and antibactericidal studies are discussed. Gas sensing studies too have been done to find the versatility of the multifunctional metal oxides.

Keywords: hydrazine method, visible light sensitive, photo-degradation of dyes, water/airborne pollutant

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Authors: Claudia Matassa, Matthias Hohne, Dominic Ormerod, Yamini Satyawali

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Chiral amines integrate the backbone of several active pharmaceutical ingredients (APIs) used in modern medicine for the treatment of a vast range of diseases. Despite the demand, their synthesis remains challenging. Besides a range of chemicals and enzymatical methods, chiral amine synthesis using transaminases (EC 2.6.1.W) represents a useful alternative to access this important class of compounds. Even though transaminases exhibit excellent stereo and regioselectivity and the potential for high yield, the reaction suffers from a number of challenges, including the thermodynamic equilibrium, product inhibition, and low substrate solubility. In this work, we demonstrate a membrane assisted strategy for addressing these challenges. It involves the use of high molecular weight (HMW) amine donors for the transaminase-catalyzed synthesis of 4-phenyl-2-butylamine in both aqueous and organic solvent media. In contrast to common amine donors such as alanine or isopropylamine, these large molecules, provided in excess for thermodynamic equilibrium shifting, are easily retained by commercial nanofiltration membranes; thus a selective permeation of the desired smaller product amine is possible. The enzymatic transamination in aqueous media, combined with selective product removal shifted the equilibrium enhancing substrate conversion by an additional 25% compared to the control reaction. Along with very efficient amine product removal, there was undesirable loss of ketone substrate and low product concentration was achieved. The system was therefore further improved by performing the reaction in organic solvent (n-heptane). Coupling the reaction system with membrane-assisted product removal resulted in a highly concentrated and relatively pure ( > 97%) product solution. Moreover, a product yield of 60% was reached, compared to 15% without product removal.

Keywords: amine donor, chiral amines, in situ product removal, transamination

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Authors: H. Arceo, S. Rincon, C. Ben-Youssef, J. Rivera, A. Zepeda

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Biodiesel has emerged as a material with great potential as a renewable energy replacement to current petroleum-based diesel. Recently, biodiesel production is focused on the development of more efficient, sustainable process with lower costs of production. In this sense, a “green” approach to biodiesel production has stimulated the use of sustainable heterogeneous acid catalysts, that are better alternatives to conventional processes because of their simplicity and the simultaneous promotion of esterification and transesterification reactions from low-grade, highly-acidic and water containing oils without the formation of soap. The focus of this methodology is the development of new heterogeneous catalysts that under ordinary reaction conditions could reach yields similar to homogeneous catalysis. In recent years, metal organic frameworks (MOF) have attracted much interest for their potential as heterogeneous acid catalysts. They are crystalline porous solids formed by association of transition metal ions or metal–oxo clusters and polydentate organic ligands. This hybridization confers MOFs unique features such as high thermal stability, larger pore size, high specific area, high selectivity and recycling potential. Thus, MOF application could be a way to improve the biodiesel production processes. In this work, we evaluated the catalytic activity of MOF [(4,4-bipyridine)2(O₂CCH₃)2Zn]n (MOF Zn-I) for the synthesis of biodiesel from canola oil. The reaction conditions were optimized using the response surface methodology with a compound design central with 24. The variables studied were: Reaction temperature, amount of catalyst, molar ratio oil: MetOH and reaction time. The preparation MOF Zn-I was performed by mixing 5 mmol 4´4 dipyridine dissolved in 25 mL methanol with 10 mmol Zn(O₂CCH₃)₂ ∙ 2H₂O in 25 mL water. The crystals were obtained by slow evaporation of the solvents at 60°C for 18 h. The prepared catalyst was characterized using X-ray diffraction (XRD) and Fourier transform infrared spectrometer (FT-IR). The prepared catalyst was characterized using X-ray diffraction (XRD) and Fourier transform infrared spectrometer (FT-IR). Experiments were performed using commercially available canola oil in ace pressure tube under continuous stirring. The reaction was filtered and vacuum distilled to remove the catalyst and excess alcohol, after which it was centrifuged to separate the obtained biodiesel and glycerol. 1H NMR was used to calculate the process yield. GC-MS was used to quantify the fatty acid methyl ester (FAME). The results of this study show that the acid catalyst MOF Zn-I could be used as catalyst for biodiesel production through heterogeneous transesterification of canola oil with FAME yield 82 %. The optimum operating condition for the catalytic reaction were of 142°C, 0.5% catalyst/oil weight ratio, 1:30 oil:MeOH molar ratio and 5 h reaction time.

Keywords: fatty acid methyl ester, heterogeneous acid catalyst, metal organic framework, transesterification

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Authors: Subhro Sarkar, Umesh Mishra

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Agartala Municipal Council (AMC) is the municipal body which regulates and governs the Agartala city. MSW management may be proclaimed as a tool which rests on the principles of public health, economy, engineering and other aesthetic or environmental factors by dealing with the controlled generation, collection, transport, processing and disposal of MSW. Around 220-250 MT of solid waste per day is collected by AMC out of which 12-14 MT is plastic and is disposed of in Devendra Chandra Nagar dumping ground (33 acres), nearly 12-15 km from the city. A survey was performed to list down the prevailing operations conducted by the AMC which includes road sweeping, garbage lifting, carcass removal, biomedical waste collection, dumping, and incineration. Different types of vehicles are engaged to carry out these operations. Door to door collection of garbage is done from the houses with the help of 220 tricycles issued by 53 NGOs. The location of the dustbin containers were earmarked which consisted of 4.5 cum, 0.6 cum containers and 0.1 cum containers, placed at various locations within the city. The total household waste was categorized as organic, recyclable and other wastes. It was found that East Pratapgarh ward produced 99.3% organic waste out of the total MSW generated in that ward which is maximum among all the wards. A comparison of the waste generation versus the family size has been made. A questionnaire for the survey of MSW from household and market place was prepared. The average waste generated (in kg) per person per day was found out for each of the wards. It has been noted that East Jogendranagar ward had a maximum per person per day waste generation of 0.493 kg/day.In view of the studies made, it has been found that AMC has failed to implement MSWM in an effective way because of the unavailability of suitable facilities for treatment and disposal of the large amount of MSW. It has also been noted that AMC is not following the standard procedures of handling MSW. Transportation system has also been found less effective leading to waste of time, money and manpower.

Keywords: MSW, waste generation, solid waste disposal, management

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Authors: Igor Povar, Catherine Goyet

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The seawater is subject to multiple external stressors (ES) including rising atmospheric CO2 and ocean acidification, global warming, atmospheric deposition of pollutants and eutrophication, which deeply alter its chemistry, often on a global scale and, in some cases, at the degree significantly exceeding that in the historical and recent geological verification. In ocean systems the micro- and macronutrients, heavy metals, phosphor- and nitrogen-containing components exist in different forms depending on the concentrations of various other species, organic matter, the types of minerals, the pH etc. The major limitation to assessing more strictly the ES to oceans, such as pollutants (atmospheric greenhouse gas, heavy metals, nutrients as nitrates and phosphates) is the lack of theoretical approach which could predict the ocean resistance to multiple external stressors. In order to assess the abovementioned ES, the research has applied and developed the buffer theory approach and theoretical expressions of the formal chemical thermodynamics to ocean systems, as heterogeneous aqueous systems. The thermodynamic expressions of complex chemical equilibria, involving acid-base, complex formation and mineral ones have been deduced. This thermodynamic approach utilizes thermodynamic relationships coupled with original mass balance constraints, where the solid phases are explicitly expressed. The ocean sensitivity to different external stressors and changes in driving factors are considered in terms of derived buffering capacities or buffer factors for heterogeneous systems. Our investigations have proved that the heterogeneous aqueous systems, as ocean and seas are, manifest their buffer properties towards all their components, not only to pH, as it has been known so far, for example in respect to carbon dioxide, carbonates, phosphates, Ca2+, Mg2+, heavy metal ions etc. The derived expressions make possible to attribute changes in chemical ocean composition to different pollutants. These expressions are also useful for improving the current atmosphere-ocean-marine biogeochemistry models. The major research questions, to which the research responds, are: (i.) What kind of contamination is the most harmful for Future Ocean? (ii.) What are chemical heterogeneous processes of the heavy metal release from sediments and minerals and its impact to the ocean buffer action? (iii.) What will be the long-term response of the coastal ocean to the oceanic uptake of anthropogenic pollutants? (iv.) How will change the ocean resistance in terms of future chemical complex processes and buffer capacities and its response to external (anthropogenic) perturbations? The ocean buffer capacities towards its main components are recommended as parameters that should be included in determining the most important ocean factors which define the response of ocean environment at the technogenic loads increasing. The deduced thermodynamic expressions are valid for any combination of chemical composition, or any of the species contributing to the total concentration, as independent state variable.

Keywords: atmospheric greenhouse gas, chemical thermodynamics, external stressors, pollutants, seawater

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Authors: N. Amraoui, D. Hammoutene

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We have performed a theoretical study using dispersion-corrected Density Functional Methods to evaluate a variety of artificial nucleobases as candidates for metal-mediated Hoogsteen-type base pairs. We focus on A-M-T Hoogsteen-type base pair with M=Co(II), Ru(I), Ni(I). All calculations are performed using (ADF 09) program. Metal-mediated Hoogsteen-type base pairs are studied as drug candidates, their geometry optimizations are performed at ZORA/TZ2P/BLYP-D level. The molecular geometries and different energies as total energies, coordination energies, Pauli interactions, orbital interactions and electrostatic energies are determined.

Keywords: chemistry, biology, density functional method, orbital interactions

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Authors: Camille Perréard, Yoann Ladner, Fanny D'Orlyé, Stéphanie Descroix, Vélan Taniga, Anne Varenne, Cédric Guyon, Michael. Tatoulian, Frédéric Kanoufi, Cyrine Slim, Sophie Griveau, Fethi Bedioui

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The development of micro total analysis systems is of major interest for contaminant and biomarker analysis. As a lab-on-chip integrates all steps of an analysis procedure in a single device, analysis can be performed in an automated format with reduced time and cost, while maintaining performances comparable to those of conventional chromatographic systems. Moreover, these miniaturized systems are either compatible with field work or glovebox manipulations. This work is aimed at developing an analytical microsystem for trace and ultra trace quantitation in complex matrices. The strategy consists in the integration of a sample pretreatment step within the lab-on-chip by a confinement zone where selective ligands are immobilized for target extraction and preconcentration. Aptamers were chosen as selective ligands, because of their high affinity for all types of targets (from small ions to viruses and cells) and their ease of synthesis and functionalization. This integrated target extraction and concentration step will be followed in the microdevice by an electrokinetic separation step and an on-line detection. Polymers consisting of cyclic olefin copolymer (COC) or fluoropolymer (Dyneon THV) were selected as they are easy to mold, transparent in UV-visible and have high resistance towards solvents and extreme pH conditions. However, because of their low chemical reactivity, surface treatments are necessary. For the design of this miniaturized diagnostics, we aimed at modifying the microfluidic system at two scales : (1) on the entire surface of the microsystem to control the surface hydrophobicity (so as to avoid any sample wall adsorption) and the fluid flows during electrokinetic separation, or (2) locally so as to immobilize selective ligands (aptamers) on restricted areas for target extraction and preconcentration. We developed different novel strategies for the surface functionalization of COC and Dyneon, based on plasma, chemical and /or electrochemical approaches. In a first approach, a plasma-induced immobilization of brominated derivatives was performed on the entire surface. Further substitution of the bromine by an azide functional group led to covalent immobilization of ligands through “click” chemistry reaction between azides and terminal alkynes. COC and Dyneon materials were characterized at each step of the surface functionalization procedure by various complementary techniques to evaluate the quality and homogeneity of the functionalization (contact angle, XPS, ATR). With the objective of local (micrometric scale) aptamer immobilization, we developed an original electrochemical strategy on engraved Dyneon THV microchannel. Through local electrochemical carbonization followed by adsorption of azide-bearing diazonium moieties and covalent linkage of alkyne-bearing aptamers through click chemistry reaction, typical dimensions of immobilization zones reached the 50 µm range. Other functionalization strategies, such as sol-gel encapsulation of aptamers, are currently investigated and may also be suitable for the development of the analytical microdevice. The development of these functionalization strategies is the first crucial step in the design of the entire microdevice. These strategies allow the grafting of a large number of molecules for the development of new analytical tools in various domains like environment or healthcare.

Keywords: alkyne-azide click chemistry (CuAAC), electrochemical modification, microsystem, plasma bromination, surface functionalization, thermoplastic polymers

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Authors: Huixia Shi, Can Hu, Jun Zhu, Hongling Guo, Haiyan Li, Hongyan Du

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The identification of human body fluids during forensic investigations is a critical step to determine key details, and present strong evidence to testify criminal in a case. With the popularity of DNA and improved detection technology, the potential question must be revolved that whether the suspect’s DNA derived from saliva or semen, menstrual or peripheral blood, how to identify the red substance or aged blood traces on the spot is blood; How to determine who contribute the right one in mixed stains. In recent years, molecular approaches have been developing increasingly on mRNA, miRNA, DNA methylation and microbial markers, but appear expensive, time-consuming, and destructive disadvantages. Physicochemical methods are utilized frequently such us scanning electron microscopy/energy spectroscopy and X-ray fluorescence and so on, but results only showing one or two characteristics of body fluid itself and that out of working in unknown or mixed body fluid stains. This paper focuses on using chemistry methods Raman spectroscopy and matrix-assisted laser desorption/ionization time-of-flight mass spectrometry to discriminate species of peripheral blood, menstrual blood, semen, saliva, vaginal secretions, urine or sweat. Firstly, non-destructive, confirmatory, convenient and fast Raman spectroscopy method combined with more accurate matrix-assisted laser desorption/ionization time-of-flight mass spectrometry method can totally distinguish one from other body fluids. Secondly, 11 spectral signatures and specific metabolic molecules have been obtained by analysis results after 70 samples detected. Thirdly, Raman results showed peripheral and menstrual blood, saliva and vaginal have highly similar spectroscopic features. Advanced statistical analysis of the multiple Raman spectra must be requested to classify one to another. On the other hand, it seems that the lactic acid can differentiate peripheral and menstrual blood detected by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry, but that is not a specific metabolic molecule, more sensitivity ones will be analyzed in a forward study. These results demonstrate the great potential of the developed chemistry methods for forensic applications, although more work is needed for method validation.

Keywords: body fluids, identification, Raman spectroscopy, matrix-assisted laser desorption/ionization time-of-flight mass spectrometry

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Authors: Ivan Ashif Ardhana, Intan Mahanani

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Chemistry education tends to change from triplet representation among macroscopic, microscopic, and symbolic to tetrahedron shape. This change set the aspect of human element on the top of learning. Meaning that students are expected to solve the problems involving the ethic, morality, and humanity through the class. Ability to solve the problems connecting either theories or applications is called scientific literacy which have been implemented in curriculum 2013 implicitly. Scientific literacy has an aspect of nature science and critical thinking. Both can be integrated to learning using scientific approach and scientific inquiry. Unfortunately, students’ ability of scientific literacy in Indonesia is far from expectation. A survey from PISA had proven it. Scientific literacy of Indonesian students is always at bottom five position from 2002 till 2012. Improving a scientific literacy needs many efforts against them. Developing an instructional material based on scientific approach is one kind of that efforts. Instructional material contains both aspect of nature of science and critical thinking which is instructed explicitly to improve the students’ understanding about science. Developing goal is to produce a prototype and an instructional material using scientific approach whose chapter is chemical bonding and intermolecular forces for high school students grade ten. As usual, the material is subjected to get either quantitative mark or suggestion through validation process using validation sheet instrument. Development model is adapted from 4D model containing four steps. They are define, design, develop, and disseminate. Nevertheless, development of instructional material had only done until third step. The final step wasn’t done because of time, cost, and energy limitations. Developed instructional material had been validated by four validators. They are coming from chemistry lecture and high school’s teacher which two at each. The result of this development research shown the average of quantitative mark of students’ book is 92.75% with very proper in criteria. Given at same validation process, teacher’s guiding book got the average mark by 96.98%, similar criteria with students’ book. Qualitative mark including both comments and suggestions resulted from validation process were used as consideration for the revision. The result concluded us how the instructional materials using scientific approach to explicit nature of science and critical thinking on the topic of chemical bonding and intermolecular forces are very proper if they are used at learning activity.

Keywords: critical thinking, instructional material, nature of science, scientific literacy

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Authors: Harshit Mahandra, Rashmi Singh, Bina Gupta

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Molybdenum is widely used in thermocouples, anticathode of X-ray tubes and in the production of alloys of steels. Molybdenum compounds are extensively used as a catalyst in petroleum-refining industries for hydrodesulphurization. Activity of the catalysts decreases gradually with time and are dumped as hazardous waste due to contamination with toxic materials during the process. These spent catalysts can serve as a secondary source for metal recovery and help to sort out environmental and economical issues. In present study, extraction and separation of molybdenum from a Mo-Co spent catalyst leach liquor containing 0.870 g L⁻¹ Mo, 0.341 g L⁻¹ Co, 0.422 ×10⁻¹ g L⁻¹ Fe and 0.508 g L⁻¹ Al in 3 mol L⁻¹ HCl has been investigated using solvent extraction technique. The extracted molybdenum has been finally recovered as molybdenum trioxide. Leaching conditions used were- 3 mol L⁻¹ HCl, 90°C temperature, solid to liquid ratio (w/v) of 1.25% and reaction time of 60 minutes. 96.45% molybdenum was leached under these conditions. For the extraction of molybdenum from leach liquor, Cyphos IL 104 [trihexyl(tetradecyl)phosphonium bis(2,4,4-trimethylpentyl)phosphinate] in toluene was used as an extractant. Around 91% molybdenum was extracted with 0.02 mol L⁻¹ Cyphos IL 104, and 75% of molybdenum was stripped from the loaded organic phase with 2 mol L⁻¹ HNO₃ at A/O=1/1. McCabe Thiele diagrams were drawn to determine the number of stages required for the extraction and stripping of molybdenum. According to McCabe Thiele plots, two stages are required for both extraction and stripping of molybdenum at A/O=1/1 which were also confirmed by countercurrent simulation studies. Around 98% molybdenum was extracted in two countercurrent extraction stages with no co-extraction of cobalt and aluminum. Iron was removed from the loaded organic phase by scrubbing with 0.01 mol L⁻¹ HCl. Quantitative recovery of molybdenum is achieved in three countercurrent stripping stages at A/O=1/1. Trioxide of molybdenum was obtained from strip solution and was characterized by XRD, FE-SEM and EDX techniques. Molybdenum trioxide due to its distinctive electrochromic, thermochromic and photochromic properties is used as a smart material for sensors, lubricants, and Li-ion batteries. Molybdenum trioxide finds application in various processes such as methanol oxidation, metathesis, propane oxidation and in hydrodesulphurization. It can also be used as a precursor for the synthesis of MoS₂ and MoSe₂.

Keywords: Cyphos IL 104, molybdenum, spent Mo-Co catalyst, recovery

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Authors: Tatjana Jurić, Bojana Blagojević, Denis Uka, Ružica Ždero Pavlović, Boris M. Popović

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Natural deep eutectic solvents (NADES) represent a class of modern systems that have been developed as a green alternative to toxic organic solvents, which are commonly used as extraction media. It has been considered that hydrogen bonding is the main interaction leading to the formation of NADES. The aim of this study was phytochemical characterization and determination of the antioxidant and antibacterial activity of Mentha piperita leaf extracts obtained by six choline chloride-based NADES. NADES were prepared by mixing choline chloride with different hydrogen bond donors in 1:1 molar ratio following the addition of 30% (w/w) water. The mixtures were then heated (60 °C) and stirred (650 rpm) until the clear homogenous liquids were obtained. The Mentha piperita extracts were prepared by mixing 75 mg of peppermint leaves with 1 mL of NADES following by the heating and stirring (60 °C, 650 rpm) within 30 min. The content of six phenolics in extracts was determined using HPLC-PDA. The dominant compounds presented in peppermint leaves - rosmarinic acid and luteolin 7-O-glucoside, were extracted by NADES at a similar level as 70% ethanol. The microdilution method was applied to test the antibacterial activity of extracts. Compared with 70% ethanol, all NADES systems showed higher antibacterial activity towards Pseudomonas aeruginosa (Gram -), Staphylococcus aureus (Gram +), Escherichia coli (Gram -), and Salmonella enterica (Gram -), especially NADES containing organic acids. The majority of NADES extracts showed a better ability to neutralize DPPH radical than conventional solvent and similar ability to reduce Fe3+ to Fe2+ ions in FRAP assay. The obtained results introduce NADES systems as the novel, sustainable, and low-cost solvents with a variety of applications.

Keywords: antibacterial activity, antioxidant activity, green extraction, natural deep eutectic solvents, polyphenols

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Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

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Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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Authors: Anna Bohers, Emília Hroncová, Juraj Ladomerský

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Oil sludge with its main characteristic of high acidity is a waste product generated from the operation of refinery and petrochemical plants. Former refinery and petrochemical plant - Petrochema Dubová is present in Slovakia as well. Its activities was to process the crude oil through sulfonation and adsorption technology for production of lubricating and special oils, synthetic detergents and special white oils for cosmetic and medical purposes. Seventy years ago – period, when this historical acid sludge burden has been created – comparing to the environmental awareness the production was in preference. That is the reason why, as in many countries, also in Slovakia a historical environmental burden is present until now – 229 211 m3 of oil sludge in the middle of the National Park of Nízke Tatry mountain chain. Neither one of tried treatment methods – bio or non-biologic one - was proved as suitable for processing or for recovery in the reason of different factors admission: i.e. strong aggressivity, difficulty with handling because of its sludgy and liquid state et sim. As a potential solution, also incineration was tested, but it was not proven as a suitable method, as the concentration of SO2 in combustion gases was too high, and it was not possible to decrease it under the acceptable value of 2000 mg.mn-3. That is the reason why the operation of incineration plant has been terminated, and the acid sludge landfills are present until nowadays. The objective of this paper is to present a new possibility of processing and valorization of acid sludgy-waste. The processing of oil sludge was performed through the effective separation - thermal desorption technology, through which it is possible to split the sludgy material into the matrix (soil, sediments) and organic contaminants. In order to boost the efficiency in the processing of acid sludge through thermal desorption, the work will present the possibility of application of an original technology – Method of Blowing Decomposition for recovering of organic matter into technological lubricating oil.

Keywords: hazardous waste, oil sludge, remediation, thermal desorption

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Authors: Saeed Asiri

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The Novel Automated System (NAS) has the control system of the level of chlorine and acid (i.e. pH level) through a feedback in three forms of synchronous alerts. The feedback is in the form of an alert voice, a visible color, and a message on a digital screen. In addition, NAS contains a slide-in container in which chemicals are used to treat the problems of chlorine and acid levels independently. Moreover, NAS has a net in front of it to clean the pool on the surface of the water from leaves and wastes and so on which is controlled through a remote control. The material used is a lightweight aluminum with mechanical and electric parts integrated with each other. In fact, NAS is qualified to serve as an assistant security guard for swimming pools because it has the characteristics that make it unique and smart.

Keywords: novel automated system, pool safety, maintenance, pH level, digital screen

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Authors: Ramin Ghasemi Shayan, Morteza Janebifam

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Tumors are regularly inhomogeneous. Provincial varieties in death, metabolic action, multiplication and body part are watched. There’s expanding proof that strong tumors may contain subpopulations of cells with various genotypes and phenotypes. These unmistakable populaces of malignancy cells can connect during a serious way and may contrast in affectability to medications. Most tumors show organic heterogeneity1–3 remembering heterogeneity for genomic subtypes, varieties inside the statement of development variables and genius, and hostile to angiogenic factors4–9 and varieties inside the tumoural microenvironment. These can present as contrasts between tumors in a few people. for instance, O6-methylguanine-DNA methyltransferase, a DNA fix compound, is hushed by methylation of the quality advertiser in half of glioblastoma (GBM), adding to chemosensitivity, and improved endurance. From the outset, there includes been specific enthusiasm inside the usage of dissemination weighted imaging (DWI) and dynamic complexity upgraded MRI (DCE-MRI). DWI sharpens MRI to water dispersion inside the extravascular extracellular space (EES) and is wiped out with the size and setup of the cell populace. Additionally, DCE-MRI utilizes dynamic obtaining of pictures during and after the infusion of intravenous complexity operator. Signal changes are additionally changed to outright grouping of differentiation permitting examination utilizing pharmacokinetic models. PET scan modality gives one of a kind natural particularity, permitting dynamic or static imaging of organic atoms marked with positron emanating isotopes (for example, 15O, 18F, 11C). The strategy is explained to a colossal radiation portion, which points of confinement rehashed estimations, particularly when utilized together with PC tomography (CT). At long last, it's of incredible enthusiasm to quantify territorial hemoglobin state, which could be joined with DCE-CT vascular physiology estimation to create significant experiences for understanding tumor hypoxia.

Keywords: heterogeneity, computerized tomography scan, magnetic resonance imaging, PET

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Authors: Wafa Jahouach-Rabai, Khouloud Ouerghi, Zohra Azzouz-Berriche, Faouzi Hosni

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Widely used organic products in the pharmaceutical industry have been detected in environmental systems, essentially carboxylic acids. In this purpose, the degradation efficiency of these contaminants was evaluated using an advanced oxidation process (AOP), namely ionization process as an alternative to conventional water treatment technologies. This process permitted the generation of radical reactions to directly degrade organic pollutants in wastewater. In fact, gamma irradiation of aqueous solutions produces several reactive radicals, essentially hydroxyl radical (OH), to destroy recalcitrant pollutants. Different concentrations of aqueous solutions of Fumaric acid (FA) were considered in this study (0.1-1 mmol/L), which were treated by irradiation doses from 1 to 15 kGy with 6.1 kGy/h rate by ionizing system in pilot scale (⁶⁰Co irradiator). Variations of main parameters influencing degradation efficiency versus absorbed doses were released in the aim to optimize total mineralization of considered pollutants. Preliminary degradation pathway until complete mineralization into CO₂ has been suggested based on detection of residual degradation derivatives using different techniques, namely high performance liquid chromatography (HPLC) and electron paramagnetic resonance spectroscopy (EPR). Results revealed total destruction of treated compound, which improve the efficiency of this process in water remediation. We investigated the reactivity of hydroxyl radicals generated by irradiation on dicarboxylic acid (FA) in aqueous solutions, leading to its degradation into other smaller molecules. In fact, gamma irradiation of FA leads to the formation of hydroxylated intermediates such as hydroxycarbonyl radical which were identified by EPR spectroscopy. Finally, pilot plant irradiation facilities improved the applicability of radiation technology on large scale.

Keywords: AOP, radiolysis, fumaric acid, gamma irradiation, hydroxyl radical, EPR, HPLC

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Authors: Mohd Amran, Chan Yi Jing, Chong Chien Hwa

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Production of biogas from POME requires anaerobic digestion (AD), thus, anaerobic digester performance in biogas plants is crucial. As POME from different sources have varying characteristics due to different process flows in mills, there is no ideal treatment parameters for POME. Hence, different treatment plants alter different parameters in anaerobic digestion to achieve desired biogas production levels and to meet POME waste discharge limits. The objective of this study is to evaluate the performance of mesophilic anaerobic digestion in four different biogas plants in Malaysia. Aspects of POME pre-treatment efficiency, analysis of treated POME and AD’s bottom sludge characteristics, including several parameters like chemical oxygen demand (COD), biological oxygen demand (BOD), total solid (TS) removal in the effluent, pH and temperature changes, total biogas produced, the composition of biogas including methane (CH₄), carbon dioxide (CO₂), hydrogen sulfide (H₂S) and oxygen (O₂) were investigated. The effect of organic loading rate (OLR) and hydraulic retention time (HRT) on anaerobic digester performance is also evaluated. In pre-treatment, it is observed that BGP B has the lowest average outlet temperature of 40.41°C. All BGP shows a high-temperature fluctuation (36 to 49 0C) and good pH readings (minimum 6.7), leaving the pre-treatment facility before entering the AD.COD removal of POME is considered good, with an average of 78% and maximum removal of 85%. BGP C has the lowest average COD and TS content in treated POME, 13,313 mg/L, and 12,048 mg/L, respectively. However, it is observed that the treated POME leaving all ADs, still contains high-quality organic substances (COD between 12,000 to 19,000 mg/L) that might be able to digest further to produce more biogas. The biogas produced in all four BGPs varies due to different COD loads. BGP B has the highest amount of biogas produced, 378,874.7 Nm³/month, while BGP D has the lowest biogas production of 272,378.5 Nm³/month. Furthermore, the composition of biogas produced in all plants is well within literature values (CH4 between 55 to 65% and CO₂ between 32 to 36%).

Keywords: palm oil mill effluent, in-ground lagoon anaerobic digester, anaerobic digestion, biogas

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Authors: M. Borgie, Z. Dagher, F. Ledoux, A. Verdin, F. Cazier, H. Greige, P. Shirali, D. Courcot

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In October 2013, the International Agency for Research on Cancer (IARC) classified outdoor air pollution and fine particulate matter (PM2.5) as carcinogenic to humans. Despite the clearly relationship established by epidemiological studies between PM exposure and the onset of respiratory and cardiovascular diseases, uncertainties remain about the physiopathological mechanisms responsible for these diseases. The aim of this work was to evaluate the toxicological effects of two samples of atmospheric PM2.5 collected at urban and rural sites on human bronchial epithelial cells, BEAS-2B, especially to investigate the metabolic activation of organic compounds, the alteration of epigenetic mechanisms (i.e. microRNAs genes expression), the phosphorylation of H2AX and the telomerase activity. Our results showed a significant increase in CYP1A1, CYP1B1, and AhRR genes expression, miR-21 gene expression, H2AX phosphorylation and telomerase activity in BEAS-2B cells after their exposure to PM2.5, both in a dose and site-dependent manner. These results showed that PM2.5, especially urban PM, are able to induce the expression of metabolizing enzymes which can provide metabolic biotransformation of organic compounds into more toxic and carcinogenic metabolites, and to induce the expression of the oncomiR miR-21 which promotes cell growth and enhances tumor invasion and metastasis in lung cancer. In addition, our results have highlighted the role of PM2.5 in the activation of telomerase, which can maintain the telomeres length and subsequently preventing cell death, and have also demonstrated the ability of PM2.5 to induce DNA breaks and thus to increase the risk of mutations or chromosomal translocations that lead to genomic instability. All these factors may contribute to cell abnormalities, and thus the development of cancer.

Keywords: BEAS-2B cells, carcinogenesis, epigenetic alterations and genotoxicity, PM2.5

Procedia PDF Downloads 380

Authors: Musawira Iftikhar

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The field of membrane materials is the most dynamic due to the constantly evolving requirements advancement of materials, to address challenges such as biocompatibility, protein-bound uremic toxins, blood coagulation, auto-immune responses, oxidative stress, and poor clearance of uremic toxins. Hemodialysis is a membrane filtration processes that is currently necessary for daily living of the patients with ESRD. Tens of millions of people with ESRD have benefited from hemodialysis over the past 60–70 years, both in terms of safeguarding life and a longer lifespan. Beyond challenges associated with the efficiency and separative properties of the membranes, ensuring hemocompatibility, or the safe circulation of blood outside the body for four hours every two days, remains a persistent challenge. This review explores the ongoing field of metal–Organic Frameworks (MOFs) and their applications in hemodialysis, offering a comprehensive examination of various MOFs employed to address challenges inherent in traditional hemodialysis methodologies. this This review included includes the experimental work done with various MOFs as a filler such as UiO-66, HKUST-1, MIL-101, and ZIF-8, which together lead to improved adsorption capacities for a range of uremic toxins and proteins. Furthermore, this review highlights how effectively MOF-based hemodialysis membranes remove a variety of uremic toxins, including p-cresol, urea, creatinine, and indoxyl sulfate and potential filler choices for the future. Future research efforts should focus on refining synthesis techniques, enhancing toxin selectivity, and investigating the long-term durability of MOF-based membranes. With these considerations, MOFs emerge as transformative materials in the quest to develop advanced and efficient hemodialysis technologies, holding the promise to significantly enhance patient outcomes and redefine the landscape of renal therapy.

Keywords: membrane, hemodailysis, metal organic frameworks, seperation, protein adsorbtion

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Authors: Nur-E-Jannat Tinu

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Water is absolutely vital not only for the survival of human beings but also for plants, animals, and all other living organisms. Water bodies, such as lakes, rivers, ponds, and estuaries, are the source of water supply in domestic, industrial, agriculture, and aquaculture purposes. The Buriganga River flows through the south and west of Dhaka city. The water quality of this river has become a matter of concern due to anthropogenic intervention of vital pollutants such as industrial effluents, urban sewage, and solid wastes in this area. Buriganga River is at risk to contamination from untreated municipal wastes, industrial discharges, runoff from organic and inorganic fertilizers, pesticides, insecticides, and oil emission around the river. The residential and commercial establishments along the river discharge wastewater either directly into the river or through drains and canals into the river. However, several regulatory measures and policies have been enforced by the Government to protect the river Buriganga from pollution, in most cases to no affect. Water quality assessment reveals that the water is also not appropriate for irrigation purposes. The physical parameters (pH, TDS, EC, Temperature, DO, COD, BOD) indicated that the water is too poor to be useable for agricultural, drinking, or other purposes. Chemical concentrations showed significant seasonal variations with high-level concentrations during the monsoon season, presumably due to extreme seasonal surface runoff. A comparative study of Electrical Conductivity (EC) and Total Dissolved Solids (TDS) indicated a considerable increase over the last five years A change in trend was observed from 2020 June-July, probably due to monsoon and post-monsoon. EC values decreased from 775 to 665 mmho/cm during this period. DO increased significantly from the mid-post-monsoon months to the early monsoon period. The pH value of river water is strongly alkaline, ranging between 6.5 and 7.79. This indicates that ecological organic compounds cause the water to become alkaline after the monsoon and monsoon seasons. As the water pollution level is very high, an effective remediation and pollution control plan should be considered.

Keywords: precipitation, spatial distribution, effluent, remediation

Procedia PDF Downloads 139

Authors: Raouf Ahmed Mohamed Hassan

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In Egypt, the excess sewage sludge from wastewater Treatment Plants (WWTPs) is rapidly increasing due to the continuous increase of population, urban planning and industrial developments. Also, cane bagasses constitute an important component of Urban Solid Waste (USW), especially at the south of Egypt, which are difficult to degrade under normal composting conditions. These wastes need to be environmentally managed to reduce the negative impacts of its application or disposal. In term of biogas recovery, the anaerobic digestion of sewage sludge or bagasse separately is inefficient, due to the presence of nutrients and minerals. Also, the Carbone-Nitrogen Ratio (C/N) play an important role, sewage sludge has a ratio varies from 6-16, where cane bagasse has a ratio around 150, whereas the suggested optimum C/N ratio for anaerobic digestion is in the range of 20 to 30. The anaerobic co-digestion is presented as a successful methodology that combines several biodegradable organic substrates able to decrease the amount of output wastes by biodegradation, sharing processing facilities, reducing operating costs, while enabling recovery of biogas. This paper presents the study of co-digestion of sewage sludge from wastewater treatment plants as a type of organic wastes and bagasse as agriculture wastes. Laboratory-scale mesophilic and thermophilic digesters were operated with varied hydraulic retention times. Different percentage of sludge and bagasse are investigated based on the total solids (TS). Before digestion, the bagasse was subjected to grinding pretreatment and soaked in distilled water (water pretreatment). The effect of operating parameters (mixing, temperature) is investigated in order to optimize the process in the biogas production. The yield and the composition of biogas from the different experiments were evaluated and the cumulative curves were estimated. The conducted tests did show that there is a good potential to using the co-digestion of wastewater sludge and bagasse for biogas production.

Keywords: co-digestion, sewage sludge, bagasse, mixing, mesophilic, thermophilic

Procedia PDF Downloads 511

Authors: D. Díaz Fernández, I. Csízi, K. Pető, G. Nagy

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An outstanding part of the animal products are based on the grasslands, due to the fact that the grassland ecosystems can be found all over the globe. In places where economical and successful crop production cannot be managed, the grassland based animal husbandry can be an efficient way of food production. In addition, these ecosystems have an important role in carbon sequestration, and with their rich flora – and fauna connected to it – in conservation of biodiversity. The protection of nature, and the sustainable agriculture is getting more and more attention in the European Union, but, looking at the consumers’ needs, the production of healthy food cannot be neglected either. Because of these facts, the effects of two specific composts - which are officially authorized in organic farming, in Agri-environment Schemes and Natura 2000 programs – on grass yields and sward compositions were investigated in a field trial. The investigation took place in Hungary, on a natural grassland based on solonetz soil. Three rates of compost (10 t/ha, 20 t/ha, 30 t/ha) were tested on 3 m X 10 m experimental plots. Every treatment had four replications and both type of compost had four-four control plots too, this way 32 experimental plots were included in the investigations. The yield of the pasture was harvested two-times (in May and in September) and before cutting the plots, measurements on botanical compositions were made. Samples for laboratory analysis were also taken. Dry matter yield of pasture showed positive responses to the rates of composts. The increase in dry matter yield was partly due to some positive changes in sward composition. It means that the proportions of grass species with higher yield potential increased in ground cover of the sward without depressing out valuable native species of diverse natural grasslands. The research results indicate that the use of organic compost can be an efficient way to increase grass yields in a sustainable way.

Keywords: compost application, dry matter yield, native grassland, sward composition

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Authors: Dilesh Indorkar

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The aromatic, six membered ring containing three nitrogen atoms are known as triazines. Three triazines are theoretically possible, 1,3,5-triazine, 1,2,4-triazine and 1,2,3-triazine[1]. The 1,3,5-triazines are amongst the oldest known organic compounds. Originally they were called the symmetric triazines. Usuelly abbreviated to s- or sys triazines. The numbering follows the usual convention of beginning at the hetero atom as shown for the parent compound 1,3,5-triazine (I). The triazine rings, each contain 6 pi electrons which fill three bonding molecular orbital there are also three pairs of non bonding electrons in each molecule which are responsible for basic properties of the compounds.

Keywords: s-triazine, thiazoline, isoxazoline, benzoxazine heterocyclic

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Authors: Adeleye Ebenezer Omotayo

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The main effects of tillage, poultry manure and interaction effects of tillage-poultry manure combinations on soil characteristics and yam yield were investigated in a factorial experiment involving four tillage techniques namely (ploughing (p), ploughing plus harrowing (PH), manual ridging (MR), manual heaping (MH) and poultry manure at two levels 0 t ha-1 and 10 t ha-1 arranged in split-plot design. Data obtained were subjected to analysis of variance using Statistical Analysis System (SAS) Institute Package. Soil moisture content, bulk density and total porosity were significantly (p>0.05) influenced by soil tillage techniques. Manually heaped and ridged plots had the lowest soil bulk density, moisture content and highest total porosity. The soil total N, exchangeable Mg, k, base saturation and CEC were better enhanced in manually tilled plots. Soil nutrients status declined at the end of the second cropping for all the tillage techniques in the order PH>P>MH>MR. Yam tuber yields were better enhanced in manually tilled plots than mechanically tilled plots. Poultry manure application reduced soil bulk density, temperature, increased total porosity and soil moisture content. It also improved soil organic matter, total N, available P, exchangeable Mg, Ca, K and lowered exchange acidity. It also increased yam tuber yield significantly. Tillage techniques plots amended with poultry manure enhanced yam tuber yield relative to tillage techniques plots without poultry manure application. It is concluded that yam production on alfisol in Southwest Nigeria requires loose soil structure for tuber development and that the use of poultry manure in combination with tillage is recommended as it will ensure stability of soil structure, improve soil organic matter status, nutrient availability and high yam tuber yield. Also, it will help to reduce the possible deleterious effects of tillage on soil properties and yam performance.

Keywords: ploughing, poultry manure, yam, yield

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Authors: Feng Wang, Vladislav Vasilyev

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Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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