Search results for: organic chemistry
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2933

Search results for: organic chemistry

2783 Organic Permeation Properties of Hydrophobic Silica Membranes with Different Functional Groups

Authors: Sadao Araki, Daisuke Gondo, Satoshi Imasaka, Hideki Yamamoto

Abstract:

The separation of organic compounds from aqueous solutions is a key technology for recycling valuable organic compounds and for the treatment of wastewater. The wastewater from chemical plants often contains organic compounds such as ethyl acetate (EA), methylethyl ketone (MEK) and isopropyl alcohol (IPA). In this study, we prepared hydrophobic silica membranes by a sol-gel method. We used phenyltrimethoxysilane (PhTMS), ethyltrimethoxysilan (ETMS), Propyltrimethoxysilane (PrTMS), N-butyltrimethoxysilane (BTMS), N-Hexyltrimethoxysilane (HTMS) as silica sources to introduce each functional groups on the membrane surface. Cetyltrimethyl ammonium bromide (CTAB) was used as a molecular template to create suitable pore that enable the permeation of organic compounds. These membranes with five different functional groups were characterized by SEM, FT-IR, and permporometry. Thicknesses and pore diameters of silica layer for all membrane were about 1.0 μm and about 1 nm, respectively. In other words, functional groups had an insignificant effect on the membrane thicknesses and the formation of the pore by CTAB. We confirmed the effect of functional groups on the flux and separation factor for ethyl acetate (EA), methyl ethyl ketone, acetone and 1-butanol (1-BtOH) /water mixtures. All membranes showed a high flux for ethyl acetate compared with other compounds. In particular, the hydrophobic silica membrane prepared by using BTMS showed 0.75 kg m-2 h-1 of flux for EA. For all membranes, the fluxes of organic compounds showed the large values in the order corresponding to EA > MEK > acetone > 1-BtOH. On the other hand, carbon chain length of functional groups among ETMS, PrTMS, BTMS, PrTMS and HTMS did not have a major effect on the organic flux. Although we confirmed the relationship between organic fluxes and organic molecular diameters or fugacity of organic compounds, these factors had a low correlation with organic fluxes. It is considered that these factors affect the diffusivity. Generally, permeation through membranes is based on the diffusivity and solubility. Therefore, it is deemed that organic fluxes through these hydrophobic membranes are strongly influenced by solubility. We tried to estimate the organic fluxes by Hansen solubility parameter (HSP). HSP, which is based on the cohesion energy per molar volume and is composed of dispersion forces (δd), intermolecular dipole interactions (δp), and hydrogen-bonding interactions (δh), has recently attracted attention as a means for evaluating the resolution and aggregation behavior. Evaluation of solubility for two substances can be represented by using the Ra [(MPa)1/2] value, meaning the distance of HSPs for both of substances. A smaller Ra value means a higher solubility for each substance. On the other hand, it can be estimated that the substances with large Ra value show low solubility. We established the correlation equation, which was based on Ra, of organic flux at low concentrations of organic compounds and at 295-325 K.

Keywords: hydrophobic, membrane, Hansen solubility parameter, functional group

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2782 Spherical Organic Particle (SOP) Emissions from Fixed-Bed Residential Coal-Burning Devices

Authors: Tafadzwa Makonese, Harold Annegarn, Patricia Forbes

Abstract:

Residential coal combustion is one of the largest sources of carbonaceous aerosols in the Highveld region of South Africa, significantly affecting the local and regional climate. In this study, we investigated single coal burning particles emitted when using different fire-ignition techniques (top-lit up-draft vs bottom-lit up-draft) and air ventilation rates (defined by the number of air holes above and below the fire grate) in selected informal braziers. Aerosol samples were collected on nucleopore filters at the SeTAR Centre Laboratory, University of Johannesburg. Individual particles (~700) were investigated using a scanning electron microscope equipped with an energy-dispersive X-ray spectroscopy (EDS). Two distinct forms of spherical organic particles (SOPs) were identified, one less oxidized than the other. The particles were further classified into "electronically" dark and bright, according to China et al. [2014]. EDS analysis showed that 70% of the dark spherical organic particles balls had higher (~60%) relative oxygen content than in the bright SOPs. We quantify the morphology of spherical organic particles and classify them into four categories: ~50% are bare single particles; ~35% particles are aggregated and form diffusion accretion chains; 10% have inclusions; and 5% are deformed due to impaction on filter material during sampling. We conclude that there are two distinct kinds of coal burning spherical organic particles and that dark SOPs are less volatile than bright SOPs. We also show that these spherical organic particles are similar in nature and characteristics to tar balls observed in biomass combustion, and that they have the potential to absorb sunlight thereby affecting the earth’s radiative budget and climate. This study provides insights on the mixing states, morphology, and possible formation mechanisms of these organic particles from residential coal combustion in informal stoves.

Keywords: spherical organic particles, residential coal combustion, fixed-bed, aerosols, morphology, stoves

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2781 Anaerobic Digestion of Organic Wastes for Biogas Production

Authors: Ayhan Varol, Aysenur Ugurlu

Abstract:

Due to the depletion of fossil fuels and climate change, there is a rising interest in renewable energy sources. In this concept, a wide range of biomass (energy crops, animal manure, solid wastes, etc.) are used for energy production. There has been a growing interest in biomethane production from biomass. Biomethane production from organic wastes is a promising alternative for waste management by providing organic matter stabilization. Anaerobic digestion of organic material produces biogas, and organic substrate is degraded into a more stable material. Therefore, anaerobic digestion technology helps reduction of carbon emissions and produces renewable energy. The hydraulic retention time (HRT) and organic loading rate (OLR), as well as TS (VS) loadings, influences the anaerobic digestion of organic wastes significantly. The optimum range for HRT varies between 15 days to 30 days, whereas OLR differs between 0.5 to 5 g/L.d depending on the substrate type and its lipid, protein and carbohydrate contents. The organic wastes have biogas production potential through anaerobic digestion. In this study, biomethane production potential of wastes like sugar beet bagasse, agricultural residues, food wastes, olive mill pulp, and dairy manure having different characteristics was investigated in mesophilic CSTR reactor, and their performances were compared. The reactor was mixed in order to provide homogenized content at a rate of 80 rpm. The organic matter content of these wastes was between 85 to 94 % with 61% (olive pulp) to 22 % (food waste) dry matter content. The hydraulic retention time changed between 20-30 days. High biogas productions, 13.45 to 5.70 mL/day, were achieved from the wastes studied when operated at 9 to 10.5% TS loadings where OLR varied between 2.92 and 3.95 gVS/L.day. The results showed that food wastes have higher specific methane production rate and volumetric methane production potential than the other wastes studied, under the similar OLR values. The SBP was 680, 585, 540, 390 and 295 mL/g VS for food waste, agricultural residues, sugar beet bagasse, olive pulp and dairy manure respectively. The methane content of the biogas varied between 72 and 60 %. The volatile solids conversion rate for food waste was 62%.

Keywords: biogas production, organic wastes, biomethane, anaerobic digestion

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2780 Material Chemistry Level Deformation and Failure in Cementitious Materials

Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

Abstract:

Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

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2779 Synthesis of an Organic-Inorganic Salt of 12-Silicotungstate, (C2H5NO2)2H4SiW12O40 and Investigation of Its Anti-Viral Effect on the Tobacco Mosaic Virus

Authors: Mahboobeh Mohadeszadeh, Majid Saghi

Abstract:

Polyoxometalates (POMs) are important inorganic compounds that have been considered specifically in recent years due to abundant attributes and applications. Those POMs that have one central tetrahedral atom called keggin. The binding Amino-acid groups to keggin structure give the antivirus effect to these compounds. A new organic-inorganic hybrid structure, with formula (Gly)2H4SiW12O40, was synthesized. Investigation on the anti-viral effect of this compound showed the (Gly)2H4SiW12O40 prevents infection of Tobacco Mosaic Virus (TMV) on the Nicotianatabacum plants.

Keywords: polyoxometalate, keggin, organic-inorganic salt, TMV

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2778 Influence of Cationic Surfactant (TTAB) on the Rate of Dipeptide (Gly-DL-Asp) Ninhydrin Reaction in Absence and Presence of Organic Solvents

Authors: Mohd. Akram, A. A. M. Saeed

Abstract:

Surfactants are widely used in our daily life either directly in household and personal care products or indirectly in the industrial processes. The kinetics of the interaction of glycyl-DL-aspartic acid (Gly-DL-Asp) with ninhydrin has been investigated spectrophotometrically in aqueous and organic-solvent media in the absence and presence of cationic surfactant of tetradecyltrimethylammonium bromide (TTAB). The study was carried out under different experimental conditions. The first and fractional order-rate were observed for [Gly-DL-Asp] and [ninhydrin], respectively. The reaction was enhanced about four-fold by TTAB micelles. The effect of organic solvents was studied at a constant concentration of TTAB and showed an increase in the absorbance as well as the rate constant for the formation of product (Ruhemann's purple). The results obtained in micellar media are treated quantitatively in terms of pseudo-phase and Piszkiewicz cooperativity models. The Arrhenius and Eyring equations are valid for the reaction over the range of temperatures used and different activation parameters (Ea, ∆H#, ∆S#, and ∆G#) have been evaluated.

Keywords: glycyl-DL-aspartic acid, ninhydrin, organic solvents, TTAB

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2777 Green, Smooth and Easy Electrochemical Synthesis of N-Protected Indole Derivatives

Authors: Sarah Fahad Alajmi, Tamer Ezzat Youssef

Abstract:

Here, we report a simple method for the direct conversion of 6-Nitro-1H-indole into N-substituted indoles via electrochemical dehydrogenative reaction with halogenated reagents under strongly basic conditions through N–R bond formation. The N-protected indoles have been prepared under moderate and scalable electrolytic conditions. The conduct of the reactions was performed in a simple divided cell under constant current without oxidizing reagents or transition-metal catalysts. The synthesized products have been characterized via UV/Vis spectrophotometry, 1H-NMR, and FTIR spectroscopy. A possible reaction mechanism is discussed based on the N-protective products. This methodology could be applied to the synthesis of various biologically active N-substituted indole derivatives.

Keywords: green chemistry, 1H-indole, heteroaromatic, organic electrosynthesis

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2776 Degradation of Different Organic Contaminates Using Corona Discharge Plasma

Authors: A. H. El-Shazly, A. El-Tayeb, M. F. Elkady, Mona G. E. Ibrahim, Abdelazim M. Negm

Abstract:

In this paper, corona discharge plasma reactor was used for degradation of organic pollution in aqueous solutions in batch reactor. This work examines the possibility of increasing the organic pollution removal efficiency from wastewater using non-thermal plasma. Three types of organic pollution phenol, acid blue 25 and methylene blue are presented to investigate experimentally the amount of organic pollution removal efficiency from wastewater. Measurement results for phenol degradation percentage are 71% in 35 min and 96% when its residence time is 60 min. In addition, the degradation behavior of acid blue 25 utilizing dual pin-to-plate corona discharge plasma system displays a removal efficiency of 82% in 11 min. The complete decolorization was accomplished in 35 min for concentration of acid blue 25 up to 100 ppm. Furthermore, the methylene blue degradation touched up to 85% during 35 min treatment in corona discharge plasma a batch reactor system. The decolorization ratio, conductivity, corona current and discharge energy are considered at various concentration molarity for AlCl3, CaCl2, KCl and NaCl under different molar concentration. It was observed that the attendance of salts at the same concentration level considerably diminished the rate and the extent of decolorization. The research presented that the corona system could be positively utilized in a diversity of organically contaminated at diverse concentrations. Energy consumption requirements for decolorization was considered. The consequences will be valuable for designing the plasma treatment systems appropriate for industrial wastewaters.

Keywords: wastewater treatment, corona discharge, non-thermal plasma, organic pollution

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2775 Energy Recovery Potential from Food Waste and Yard Waste in New York and Montréal

Authors: T. Malmir, U. Eicker

Abstract:

Landfilling of organic waste is still the predominant waste management method in the USA and Canada. Strategic plans for waste diversion from landfills are needed to increase material recovery and energy generation from waste. In this paper, we carried out a statistical survey on waste flow in the two cities New York and Montréal and estimated the energy recovery potential for each case. Data collection and analysis of the organic waste (food waste, yard waste, etc.), paper and cardboard, metal, glass, plastic, carton, textile, electronic products and other materials were done based on the reports published by the Department of Sanitation in New York and Service de l'Environnement in Montréal. In order to calculate the gas generation potential of organic waste, Buswell equation was used in which the molar mass of the elements was calculated based on their atomic weight and the amount of organic waste in New York and Montréal. Also, the higher and lower calorific value of the organic waste (solid base) and biogas (gas base) were calculated. According to the results, only 19% (598 kt) and 45% (415 kt) of New York and Montréal waste were diverted from landfills in 2017, respectively. The biogas generation potential of the generated food waste and yard waste amounted to 631 million m3 in New York and 173 million m3 in Montréal. The higher and lower calorific value of food waste were 3482 and 2792 GWh in New York and 441 and 354 GWh in Montréal, respectively. In case of yard waste, they were 816 and 681 GWh in New York and 636 and 531 GWh in Montréal, respectively. Considering the higher calorific value, this amount would mean a contribution of around 2.5% energy in these cities.

Keywords: energy recovery, organic waste, urban energy modelling with INSEL, waste flow

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2774 Synthesis, Characterization and Catecholase Study of Novel Bidentate Schiff Base Derived from Dehydroacetic Acid

Authors: Salima Tabti, Chaima Maouche, Tinhinene Louaileche, Amel Djedouani, Ismail Warad

Abstract:

Novel Schiff base ligand HL has been synthesized by condensation of aromatic amine and DHA. It was characterized by UV-Vis, FT-IR, SM, NMR (1H, 13C) and also by single-crystal X-ray diffraction. The crystal structure shows that compound crystallized in a triclinic system in P-1 space group and with a two unit per cell (Z = 2).The asymmetric unit, contains one independent molecules, the conformation is determined by an intermolecular N-H…O hydrogen bond with an S(6) ring motif. The molecule have an (E) conformation about the C=N bond. The dihedral angles between the phenyl and pyran ring planes is 89.37 (1), the two plans are approximately perpendicular. The catecholase activity of is situ copper complexes of this ligand has been investigated against catechol. The progress of the oxidation reactions was closely monitored over time following the strong peak of catechol using UV-Vis. Oxidation rates were determined from the initial slope of absorbance. time plots, then analyzed by Michaelis-Menten equations. Catechol oxidation reactions were realized using different concentrations of copper acetate and ligand (L/Cu: 1/1, 1/2, 2/1). The results show that all complexes were able to catalyze the oxidation of catechol. Acetate complexes have the highest activity. Catalysis is a branch of chemical kinetics that, more generally, studies the influence of all physical or chemical factors determining reaction rates. It solves a lot of problems in the chemistry reaction process, especially for a green, economic and less polluting chemistry. For this reason, the search for new catalysts for known organic reactions, occupies a very advanced place in the themes proposed by the chemists.

Keywords: dehydroacetic acid, catechol, copper, catecholase activity, x-ray

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2773 Dissolved Organic Nitrogen in Antibiotic Production Wastewater Treatment Plant Effluents

Authors: Ahmed Y. Kutbi, C. Russell. J. Baird, M. McNaughtan, Francis Wayman

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Wastewaters from antibiotic production facilities are characterized with high concentrations of dissolved organic substances. Subsequently, it challenges wastewater treatment plant operator to achieve successful biological treatment and to meet regulatory emission levels. Of the dissolved organic substances, this research is investigating the fate of organic nitrogenous compounds (i.e., Chitin) in an antibiotic production wastewater treatment plant located in Irvine, Scotland and its impact on the WWTP removal performance. Dissolved organic nitrogen (DON) in WWTP effluents are of significance because 1) its potential to cause eutrophication in receiving waters, 2) the formation of nitrogenous disinfection by products in drinking waters and 3) limits WWTPs ability to achieve very low total nitrogen (TN) emissions limits (5 – 25 mg/l). The latter point is where the knowledge gap lays between the operator and the regulator in setting viable TN emission levels. The samples collected from Irvine site at the different stages of the treatment were analyzed for TN and DON. Results showed that the average TN in the WWTP influents and effluents are 798 and 261 mg/l respectively, in other words, the plant achieved 67 % removal of TN. DON Represented 51% of the influents TN, while the effluents accounted 26 % of the TN concentrations. Therefore, an ongoing investigation is carried out to identify DON constituents in WWTP effluent and evaluate its impact on the WWTP performance and its potential bioavailability for algae in receiving waters, which is, in this case, Irvine Bay.

Keywords: biological wastewater treatment plant, dissolved organic nitrogen, bio-availability, Irvine Bay

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2772 Study of Exciton Binding Energy in Photovoltaic Polymers and Non-Fullerene Acceptors

Authors: Ho-Wa Li, Sai-Wing Tsang

Abstract:

The excitonic effect in organic semiconductors plays a key role in determining the electronic devices performance. Strong exciton binding energy has been regarded as the detrimental factor limiting the further improvement in organic photovoltaic cells. To the best of our knowledge, only limited reported can be found in measuring the exciton binding energy in organic photovoltaic materials. Conventional sophisticated approach using photoemission spectroscopy (UPS and IPES) would limit the wide access of the investigation. Here, we demonstrate a facile approach to study the electrical and optical quantum efficiencies of a series of conjugated photovoltaic polymer, fullerene and non-fullerene materials. Quantitative values of the exciton binding energy in those prototypical materials were obtained with concise photovoltaic device structure. And the extracted binding energies have excellent agreement with those determined by the conventional photoemission technique. More importantly, our findings can provide valuable information on the excitonic dissociation in the first excited state. Particularly, we find that the high binding energy of some non-fullerene acceptors limits the combination of polymer acceptors for efficiency exciton dissociation. The results bring insight into the engineering of excitonic effect for the development of efficient organic photovoltaic cells.

Keywords: organic photovoltaics, quantum efficiency, exciton binding energy, device physics

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2771 Effect of Organic Fertilizers on the Improvement of Soil Microbiological Functioning under Saline Conditions of Arid Regions: Impact on Carbon and Nitrogen Mineralization

Authors: Oustani Mabrouka, Halilat Md Tahar, Hannachi Slimane

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This study was conducted on representative and contrasting soils of arid regions. It focuses on the compared influence of two organic fertilizers: poultry manure (PM) and bovine manure (BM) on improving the microbial functioning of non-saline (SS) and saline (SSS) soils, in particularly, the process of mineralization of nitrogen and carbon. The microbiological activity was estimated by respirometric test (CO2–C emissions) and the extraction of two forms of mineral nitrogen (NH4+-N and NO3--N). Thus, after 56 days of incubation under controlled conditions (28 degrees and 80 per cent of the field capacity), the two types of manures showed that the mineralization activity varies according to type of soil and the organic substrate itself. However, the highest cumulative quantities of CO2–C, NH4+–N and NO3-–N obtained at the end of incubation were recorded in non-saline (SS) soil treated with poultry manure with 1173.4, 4.26 and 8.40 mg/100 g of dry soil, respectively. The reductions in rates of release of CO2–C and of nitrification under saline conditions were 21 and 36, 78 %, respectively. The influence of organic substratum on the microbial density shows a stimulating effect on all microbial groups studied. The whole results show the usefulness of two types of manures for the improvement of the microbiological functioning of arid soils.

Keywords: Salinity, Organic matter, Microorganisms, Mineralization, Nitrogen, Carbon, Arid regions

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2770 Exergy Analysis of Regenerative Organic Rankine Cycle Using Turbine Bleeding

Authors: Kyoung Hoon Kim

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This work presents an exergetical performance analysis of regenerative organic Rankine cycle (ORC) using turbine bleeding based on the second law of thermodynamics for recovery of finite thermal energy. Effects of system parameters such as turbine bleeding pressure and turbine bleeding fraction are theoretically investigated on the exergy destructions (anergies) at various components of the system as well as the exergy and the second-law efficiencies. Under the conditions of the critical fraction of turbine bleeding, the simulation results show that the exergy efficiency decreases monotonically with respect to the bleeding pressure, however, the second-law efficiency has a peak with respect to the turbine bleeding pressure.

Keywords: organic Rankine cycle, ORC, regeneration, turbine bleeding, exergy, second-law efficiency

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2769 Effect of Inorganic Fertilization on Soil N Dynamics in Agricultural Plots in Central Mexico

Authors: Karla Sanchez-Ortiz, Yunuen Tapia-Torres, John Larsen, Felipe Garcia-Oliva

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Due to food demand production, the use of synthetic nitrogenous fertilizer has increased in agricultural soils to replace the N losses. Nevertheless, the intensive use of synthetic nitrogenous fertilizer in conventional agriculture negatively affects the soil and therefore the environment, so alternatives such as organic agriculture have been proposed for being more environmentally friendly. However, further research in soil is needed to see how agricultural management affects the dynamics of C and N. The objective of this research was to evaluate the C and N dynamics in the soil with three different agricultural management: an agricultural plot with intensive inorganic fertilization, a plot with semi-organic management and an agricultural plot with recent abandonment (2 years). For each plot, the soil C and N dynamics and the enzymatic activity of NAG and β-Glucosidase were characterized. Total C and N concentration of the plant biomass of each site was measured as well. Dissolved organic carbon (DOC) and dissolved organic nitrogen (DON) was higher in abandoned plot, as well as this plot had higher total carbon (TC) and total nitrogen (TN), besides microbial N and microbial C. While the enzymatic activity of NAG and β-Glucosidase was greater in the agricultural plot with inorganic fertilization, as well as nitrate (NO₃) was higher in fertilized plot, in comparison with the other two plots. The aboveground biomass (AB) of maize in the plot with inorganic fertilization presented higher TC and TN concentrations than the maize AB growing in the semiorganic plot, but the C:N ratio was highest in the grass AB in the abandoned plot. The C:N ration in the maize grain was greater in the semi-organic agricultural plot. These results show that the plot under intensive agricultural management favors the loss of soil organic matter and N, degrading the dynamics of soil organic compounds, promoting its fertility depletion.

Keywords: mineralization, nitrogen cycle, soil degradation, soil nutrients

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2768 Influence of Recombination of Free and Trapped Charge Carriers on the Efficiency of Conventional and Inverted Organic Solar Cells

Authors: Hooman Mehdizadeh Rad, Jai Singh

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Organic solar cells (OSCs) have been actively investigated in the last two decades due to their several merits such as simple fabrication process, low-cost manufacturing, and lightweight. In this paper, using the optical transfer matrix method (OTMM) and solving the drift-diffusion equations processes of recombination are studied in inverted and conventional bulk heterojunction (BHJ) OSCs. Two types of recombination processes are investigated: 1) recombination of free charge carriers using the Langevin theory and 2) of trapped charge carriers in the tail states with exponential energy distribution. These recombination processes are incorporated in simulating the current- voltage characteristics of both conventional and inverted BHJ OSCs. The results of this simulation produces a higher power conversion efficiency in the inverted structure in comparison with conventional structure, which agrees well with the experimental results.

Keywords: conventional organic solar cells, exponential tail state recombination, inverted organic solar cells, Langevin recombination

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2767 Comparisons between Student Leaning Achievements and Their Problem Solving Skills on Stoichiometry Issue with the Think-Pair-Share Model and Stem Education Method

Authors: P. Thachitasing, N. Jansawang, W. Rakrai, T. Santiboon

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The aim of this study is to investigate of the comparing the instructional design models between the Think-Pair-Share and Conventional Learning (5E Inquiry Model) Processes to enhance students’ learning achievements and their problem solving skills on stoichiometry issue for concerning the 2-instructional method with a sample consisted of 80 students in 2 classes at the 11th grade level in Chaturaphak Phiman Ratchadaphisek School. Students’ different learning outcomes in chemistry classes with the cluster random sampling technique were used. Instructional Methods designed with the 40-experimenl student group by Think-Pair-Share process and the 40-controlling student group by the conventional learning (5E Inquiry Model) method. These learning different groups were obtained using the 5 instruments; the 5-lesson instructional plans of Think-Pair-Share and STEM Education Method, students’ learning achievements and their problem solving skills were assessed with the pretest and posttest techniques, students’ outcomes of their instructional the Think-Pair-Share (TPSM) and the STEM Education Methods were compared. Statistically significant was differences with the paired t-test and F-test between posttest and pretest technique of the whole students in chemistry classes were found, significantly. Associations between student learning outcomes in chemistry and two methods of their learning to students’ learning achievements and their problem solving skills also were found. The use of two methods for this study is revealed that the students perceive their learning achievements to their problem solving skills to be differently learning achievements in different groups are guiding practical improvements in chemistry classrooms to assist teacher in implementing effective approaches for improving instructional methods. Students’ learning achievements of mean average scores to their controlling group with the Think-Pair-Share Model (TPSM) are lower than experimental student group for the STEM education method, evidence significantly. The E1/E2 process were revealed evidence of 82.56/80.44, and 83.02/81.65 which results based on criteria are higher than of 80/80 standard level with the IOC, consequently. The predictive efficiency (R2) values indicate that 61% and 67% and indicate that 63% and 67% of the variances in chemistry classes to their learning achievements on posttest in chemistry classes of the variances in students’ problem solving skills to their learning achievements to their chemistry classrooms on Stoichiometry issue with the posttest were attributable to their different learning outcomes for the TPSM and STEMe instructional methods.

Keywords: comparisons, students’ learning achievements, think-pare-share model (TPSM), stem education, problem solving skills, chemistry classes, stoichiometry issue

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2766 The Importance of Storage Period on Biogas Potential of Cattle Manure

Authors: Seongwon Im, Jimin Kim, Kyeongcheol Kim, Dong-Hoon Kim

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Cattle manure (CM) produced from farmhas been utilized to soils for increasing crop production owing to high nutrients content and effective microorganisms. Some cities with the concentrated activity of livestock industry have suffered from environmental problems, such as odorous gas emissions and soil and water pollution, caused by excessive use of compost. As an alternative option, the anaerobic digestion (AD) process can be utilized, which can reduce the volume of organic waste but also produce energy. According to Korea-Ministry of Trade, Industry, and Energy (KMTIE), the energy potential of CM via biogas production was estimated to be 0.8 million TOE per year, which is higher than that of other organic wastes. However, limited energy is recovered since useful organic matter, capable of converting to biogas, may be degraded during the long storage period (1-6 months).In this study, the effect of storage period on biogas potential of CM was investigated. Compared to fresh CM (VS 14±1 g/L, COD 205±5 g/L, TKN 7.4±0.8 g/L, NH4+-N 1.5±0.1), old CM has higher organic (35-37%) and nitrogen content (50-100%) due to the drying process during storage. After stabilization period, biogas potential of 0.09 L CH4/g VS was obtained in R1 (old CM supplement) at HRT of 150-100 d, and it was decreased further to 0.06 L CH4/g VS at HRT of 80 d. The drop of pH and organic acids accumulation were not observed during the whole operation of R1. Ammonia stripping and pretreatment of CM were found to be not effective to increase CH4 yield. On the other hand, a sudden increase of biogas potential to 0.19-0.22 L CH4/g VS was achieved in R2 after changing feedstock to fresh CM. The expected reason for the low biogas potential of old CM might be related with the composition of organic matters in CM. Easily biodegradable organic matters in the fresh CM were contained in high concentration, butthey were removed by microorganisms during storing CM in a farm, resulting low biogas yield. This study implies that fresh storage is important to make AD process applicable for CM.

Keywords: storage period, cattle manure, biogas potential, microbial analysis

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2765 Empowering South African Female Farmers through Organic Lamb Production: A Cost Analysis Case Study

Authors: J. M. Geyser

Abstract:

Lamb is a popular meat throughout the world, particularly in Europe, the Middle East and Oceania. However, the conventional lamb industry faces challenges related to environmental sustainability, climate change, consumer health and dwindling profit margins. This has stimulated an increasing demand for organic lamb, as it is perceived to increase environmental sustainability, offer superior quality, taste, and nutritional value, which is appealing to farmers, including small-scale and female farmers, as it often commands a premium price. Despite its advantages, organic lamb production presents challenges, with a significant hurdle being the high production costs encompassing organic certification, lower stocking rates, higher mortality rates and marketing cost. These costs impact the profitability and competitiveness or organic lamb producers, particularly female and small-scale farmers, who often encounter additional obstacles, such as limited access to resources and markets. Therefore, this paper examines the cost of producing organic lambs and its impact on female farmers and raises the research question: “Is organic lamb production the saving grace for female and small-scale farmers?” Objectives include estimating and comparing production costs and profitability or organic lamb production with conventional lamb production, analyzing influencing factors, and assessing opportunities and challenges for female and small-scale farmers. The hypothesis states that organic lamb production can be a viable and beneficial option for female and small-scale farmers, provided that they can overcome high production costs and access premium markets. The study uses a mixed-method approach, combining qualitative and quantitative data. Qualitative data involves semi-structured interviews with ten female and small-scale farmers engaged in organic lamb production in South Africa. The interview covered topics such as farm characteristics, practices, cost components, mortality rates, income sources and empowerment indicators. Quantitative data used secondary published information and primary data from a female farmer. The research findings indicate that when a female farmer moves from conventional lamb production to organic lamb production, the cost in the first year of organic lamb production exceed those of conventional lamb production by over 100%. This is due to lower stocking rates and higher mortality rates in the organic system. However, costs start decreasing in the second year as stocking rates increase due to manure applications on grazing and lower mortality rates due to better worm resistance in the herd. In conclusion, this article sheds light on the economic dynamics of organic lamb production, particularly focusing on its impact on female farmers. To empower female farmers and to promote sustainable agricultural practices, it is imperative to understand the cost structures and profitability of organic lamb production.

Keywords: cost analysis, empowerment, female farmers, organic lamb production

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2764 Review of Suitable Advanced Oxidation Processes for Degradation of Organic Compounds in Produced Water during Enhanced Oil Recovery

Authors: Smita Krishnan, Krittika Chandran, Chandra Mohan Sinnathambi

Abstract:

Produced water and its treatment and management are growing challenges in all producing regions. This water is generally considered as a nonrevenue product, but it can have significant value in enhanced oil recovery techniques if it meets the required quality standards. There is also an interest in the beneficial uses of produced water for agricultural and industrial applications. Advanced Oxidation Process is a chemical technology that has been growing recently in the wastewater treatment industry, and it is highly recommended for non-easily removal of organic compounds. The efficiency of AOPs is compound specific, therefore, the optimization of each process should be done based on different aspects.

Keywords: advanced oxidation process, photochemical processes, degradation, organic contaminants

Procedia PDF Downloads 494
2763 How Context and Problem Based Learning Effects Students Behaviors in Teaching Thermodynamics

Authors: Mukadder Baran, Mustafa Sözbilir

Abstract:

The purpose of this paper is to investigate the applicabillity of the Context- and Problem-Based Learning (CPBL) in general chemistry course to the subject of “Thermodynamics” but also the influence of CPBL on students’ achievement, retention of knowledge, their interest, attitudes, motivation and problem-solving skills. The study group included 13 freshman students who were selected with the sampling method appropriate to the purpose among those taking the course of General Chemistry within the Program of Medical Laboratory Techniques at Hakkari University. The application was carried out in the Spring Term of the academic year of 2012-2013. As the data collection tool, Lesson Observation form were used. In the light of the observations held, it was revealed that CPBL increased the students’ intragroup and intergroup communication skills as well as their self-confidence and developed their skills in time management, presentation, reporting, and technology use; and that they were able to relate chemistry to daily life. Depending on these findings, it could be suggested that the area of use of CPBL be widened; that seminars related to constructive methods be organized for teachers. In this way, it is believed that students will not be passive in the group any longer. In addition, it was concluded that in order to avoid the negative effects of the socio-cultural structure on the education system, research should be conducted in places where there is socio-cultural obstacles, and appropriate solutions should be suggested and put into practice.

Keywords: chemistry, education, science, context-based learning

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2762 Organic Geochemistry of the Late Cenomanian–Early Turonian Source Rock in Central and Northern Tunisia

Authors: Belhaj Mohamed, M. Saidi, I. Bouazizi, M. Soussi, M. Ben Jrad

Abstract:

The Late Cenomanian-Early Turonian laminated, black, organic-rich limestones were described in Central Tunisia and attributed to the Bahloul Formation. It covers central and northern Tunisia, and the northern part of the Gulf of Gabes. The Bahloul Formation is considered as one of the main source rocks in Tunisia and is composed of outer-shelf to slop-laminated and dark-gray to black-colored limestones and marls. This formation had been deposited in a relatively deep-marine, calm, and anoxic environment. Rock-Eval analysis and vitrinite reflectance (Ro) measurements were performed on the basis of the organic carbon content. Several samples were chosen for molecular organic geochemistry. Saturate and aromatic hydrocarbons were analyzed by gas chromatography (GC) and GC–mass spectrometry. Geochemical data of the Bahloul Formation in northern and central Tunisia show this level to be a good potential source rock as indicated by the high content of type II organic matter. This formation exhibits high total organic carbon contents (as much as 14%), with an average value of 2% and a good to excellent petroleum potential, ranging between 2 and 50 kg of hydrocarbon/ton of rock. The extracts from the Bahloul Formation are characterized by Pr/Ph ratios ranging between 1.5 and 3, a moderate diasterane content, a C27 sterane approximately equal to C29 sterane, a high C28/C29 ratio, low gammacerane index, a C35/C34 homohopane ratio less than 1 and carbon isotope compositions between -24 and -26‰. The thermal maturity is relatively low, corresponding to the beginning of the oil window in the western area near the Algerian border, in the oil window in the eastern area (Sahel basin) and late mature in northern part.

Keywords: biomarkers, organic geochemistry, source rock, Tunisia

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2761 Synthesis, Spectral, Thermal, Optical and Dielectric Studies of Some Organic Arylidene Derivatives

Authors: S. Sathiyamoorthi, P. Srinivasan, K. Suganya Devi

Abstract:

Arylidene derivatives are the subclass of chalcone derivatives. Chalcone derivatives are studied widely for the past decade because of its nonlinearity. To seek new organic group of crystals which suit for fabrication of optical devices, three-member organic arylidene crystals were synthesized by using Claisen–Schmidt condensation reaction. Good quality crystals were grown by slow evaporation method. Functional groups were identified by FT-IR and FT-Raman spectrum. Optical transparency and optical band gap were determined by UV-Vis-IR studies. Thermal stability and melting point were calculated using TGA and DSC. Variation of dielectric loss and dielectric constant with frequency were calculated by dielectric measurement.

Keywords: DSC and TGA studies, nonlinear optic studies, Fourier Transform Infrared Spectroscopy, UV-vis-NIR spectra

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2760 Cenomanian-Turonian Oceanic Anoxic Event, Palynofacies and Optical Kerogen Analysis in Abu Gharadig Basin, Egypt

Authors: Mohamed Ibrahim, Suzan Kholeif

Abstract:

The Cenomanian-Turonian boundary was a ‘greenhouse’ period. The atmosphere at that time was characterized by high CO₂; in addition, there was the widespread deposition of organic-rich sediments anomalously rich in organic carbon. The sediments, palynological, total organic carbon (TOC), stable carbon and oxygen isotopes (δ¹³C, δ¹⁸O, organic) of the Cenomanian-Turonian Bahariya and basal Abu Roash formations at the southern Tethys margin were studied in two deep wells (AG5 and AG-13), Abu Gharadig Oil Field, North Western Desert, Egypt. Some of the marine (dinoflagellate cysts), as well as the terrestrial palynoflora (spores and pollen grains), reveal extinction and origination patterns that are known elsewhere, although other species may be survived across the Cenomanian-Turonian boundary. This implies control of global changes on the palynoflora, i.e., impact of Oceanic Anoxic Event OAE2 (Bonarelli Event), rather than changes in the local environmental conditions. The basal part of the Abu Roach Formation ('G' and 'F' members, late Cenomanian) shows a positive δ ¹³C excursion of the organic fraction. The TOC is generally high between 2.20 and 3.04 % in the basal Abu Roash Formation: shale of 'G' and carbonate of 'F' members, which indicates that these two members are the main Cretaceous source rocks in the Abu Gharadig Basin and have a type I-II kerogen composition. They are distinguished by an abundance of amorphous organic matter AOM and Chlorococcalean algae, mainly Pediastrum and Scenedesmus, along with subordinate dinoflagellate cysts.

Keywords: oceanic anoxic event, cenomanian-turonian, palynofacies, western desert, Egypt

Procedia PDF Downloads 118
2759 Effect of Organic Fertilization and Intercropping of Potato (Solanum Tuberosum) With Faba Bean (Vicia Faba) on Potato’s Yield

Authors: Laila Nassiri, Aziza Irhza, Jamal Ibijbijen, Fouad Rachidi, Ghizlane Echchgadda

Abstract:

The introduction of agroecological practices in ecosystems can contribute to meeting the challenges posed by the diversion of current agricultural production systems towards efficient production methods that are more respectful of the environment, including a reasoned use of inputs and resources. Intercropping is one of these practices that requires the production of two or more crops on the same plot and during the same growing season. Organic fertilization also can contribute to increase the yield due to the potential availability of nutrients. The objective of this work is to study the effect of intercropping and organic fertilization, which are two important practices of agroecology, on potato yield. Intercropping of potato and faba bean was carried out at the Agroecology and Environment platform (ENA, Meknes). The soil is silty-clay, the climate is warm with an average temperature of 17.1°C, and the annual average rainfall of 511mm. Four treatments were tested: Potato sole crop (T1), potato + organic fertilization (T2), Potato + faba bean (T3), Potato + faba bean + organic fertilization (T4). The results showed that there is a significant effect of the treatment on the evolution of the agronomical characters studied, especially the number of leaves and the yield. The number of stems at t0 was equal to 1 in all treatments; it began to grow after 30 days from the date of sowing with a slight increase in treatments containing organic fertilization (T2-T4), then it stabilized 60 days after sowing. In terms of the mean value of the number of leaves, a significant difference was noted between the treatments, the highest value was recorded in treatment T2. The T2 treatment showed the highest average yield, followed by the control (T1). As for the yield, treatments T2 and T1 recorded the highest number of tubers. In order to evaluate two of the practices of agroecology, this work focuses on the evaluation of the effect of intercropping and organic fertilization on the growth and yield parameters of the potato. The results obtained show that agroecological practices have a significant effect on the measured parameters.

Keywords: agroecology, intercropping, organic fertilization, potato yield

Procedia PDF Downloads 69
2758 Equipping Organic Farming in Medicinal and Aromatic Plants: Central Institute of Medicinal and Aromatic Plants' Scientific Interventions

Authors: Alok Kalra

Abstract:

Consumers and practitioners (medical herbalists, pharmacists, and aromatherapists) with strong and increased awareness about health and environment demand organically grown medicinal and aromatic plants (MAPs) to offer a valued product. As the system does not permit the use of synthetic fertilizers the use of nutrient rich organic manures is extremely important. CSIR-CIMAP has developed a complete recycling package for managing distillation and agro-waste of medicinal and aromatic plants for production of superior quality vermicompost involving microbes capable of producing high amounts of humic acid. The major benefits being faster composting period and nutrient rich vermicompost; a nutrient advantage of about 100-150% over the most commonly used organic manure (FYM). At CSIR-CIMAP, strains of microbial inoculants with multiple activities especially strains useful both as biofertilizers and biofungicide and consortia of microbes possessing diverse functional activities have been developed. CSIR-CIMAP has also initiated a program where a large number of accessions are being screened for identifying organic proficient genotypes in mints, ashwagandha, geranium and safed musli. Some of the natural plant growth promoters like calliterpenones from the plant Callicarpa macrophylla has been tested successfully for induction of rooting in stem cuttings and improving growth and yield of various crops. Some of the microbes especially the endophytes have even been identified improving the active constituents of medicinal and aromatic plants. The above said scientific interventions making organic farming a charming proposition would be discussed in details.

Keywords: organic agriculture, microbial inoculants, organic fertilizers, natural plant growth promoters

Procedia PDF Downloads 224
2757 Organic Geochemistry and Oil-Source Correlation of Cretaceous Sediments in the Kohat Basin, Pakistan

Authors: Syed Mamoon Siyar, Fayaz Ali, Sajjad Ahmad, Samina Jahandad, George Kontakiotis, Hammad T. Janjuhah, Assimina Antonarakou, Waqas Naseem

Abstract:

The Cretaceous Chichali Formation in the Chanda-01, Chanda-02, Chanda-03 and Mela-05 wells and the oil samples from Chanda-01 and Chanda-01 wells located in the Kohat Basin, Pakistan, were analyzed with the objectives of evaluating the hydrocarbon generation potential, source, thermal maturity and depositional of organic matter, and oil-source correlation by employing geochemical screening techniques and biomarker studies. The total organic carbon (TOC) values in Chanda-02, Chanda-03 and Mela-05 indicate, in general, poor to fair, fair and fair to good source rock potential with low genetic potential, respectively. The nature of organic matter has been determined by standard cross plots of Rock Eval pyrolysis parameters, indicating that studied cuttings from the Chichali Formation dominantly contain type III kerogen at present and show maturity for oil generation in the studied wells. The organic petrographic study also confirmed the vitrinite (type III) as a major maceral in the investigated Chichali Shales and its reflectance values show maturity for oil. The different ratios of non-biomarkers and biomarkers i.e., steranes, terpenes and aromatics parameters, indicate the marine source of organic matter deposited in the anoxic environment for the Chichali Formation in Chanda-01 and Chanda-02 wells and mixed source input of organic matter deposited in suboxic conditions for oil in the same wells. The CPI, and different biomarkers parameters such as C29 S/S+R, ββ/αα+ββ), M29/H30, Ts/Ts+Tm, H31 (S/S+R) and aromatic compounds methyl phenanthrene index (MPI) and organic petrographic analysis (vitrinite reflectance) suggest mature stage of oil generation for Chichali Shales and oil samples in the study area with little high thermal maturity in case of oils. Based on source and thermal maturity biomarkers and non-biomarkers parameters, the produced oils have no correlation with the Cretaceous Chichali Formation in the studied Chanda-01 and Chanda-02 wells in Kohat Basin, Pakistan, but it has been suggested that these oils have been generated by the strata containing high terrestrial organic input compare to Chichali Shales.

Keywords: Organic geochemistry, Chichali Shales and crude oils, Kohat Basin, Pakistan

Procedia PDF Downloads 72
2756 Multifunctional β-Cyclodextrin-EDTA-Chitosan Polymer Adsorbent Synthesis for Simultaneous Removal of Heavy Metals and Organic Dyes from Wastewater

Authors: Monu Verma, Hyunook Kim

Abstract:

Heavy metals and organic dyes are the major sources of water pollution. Herein, a trifunctional β−cyclodextrin−ethylenediaminetetraacetic acid−chitosan (β−CD−EDTA−CS) polymer was synthesized using an easy and simple chemical route by the reaction of activated β−CD with CS through EDTA as a cross-linker (amidation reaction) for the removal of inorganic and organic pollutants from aqueous solution under different parameters such as pH, time effect, initial concentration, reusability, etc. The synthesized adsorbent was characterized using powder X-ray diffraction, Fourier transform infrared spectroscopy, field scanning electron microscopy, energy dispersive spectroscopy, Brunauer-Emmett-Teller (BET), thermogravimetric analyzer techniques to investigate their structural, functional, morphological, elemental compositions, surface area, and thermal properties, respectively. Two types of heavy metals, i.e., mercury (Hg²⁺) and cadmium (Cd²⁺), and three organic dyes, i.e., methylene blue (MB), crystal violet (CV), and safranin O (SO), were chosen as inorganic and organic pollutants, respectively, to study the adsorption capacity of β-CD-EDTA-CS in aqueous solution. The β-CD-EDTA-CS shows a monolayer adsorption capacity of 346.30 ± 14.0 and 202.90 ± 13.90 mg g−¹ for Hg²⁺ and Cd²⁺, respectively, and a heterogeneous adsorption capacity of 107.20 ± 5.70, 77.40 ± 5.30 and 55.30 ± 3.60 mg g−¹ for MB, CV and SO, respectively. Kinetics results followed pseudo-second order (PSO) kinetics behavior for both metal ions and dyes, and higher rate constants values (0.00161–0.00368 g mg−¹ min−¹) for dyes confirmed the cavitation of organic dyes (physisorption). In addition, we have also demonstrated the performance of β-CD-EDTA-CS for the four heavy metals, Hg²⁺, Cd²⁺, Ni²⁺, and Cu²⁺, and three dyes MB, CV, and SO in secondary treated wastewater. The findings of this study indicate that β-CD-EDTA-CS is simple and easy to synthesize and can be used in wastewater treatment.

Keywords: adsorption isotherms, adsorption mechanism, amino-β-cyclodextrin, heavy metal ions, organic dyes

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2755 Catalytic Wet Air Oxidation as a Pretreatment Option for Biodegradability Enhancement of Industrial Effluent

Authors: Sushma Yadav, Anil K. Saroha

Abstract:

Complex industrial effluent generated from chemical industry is contaminated with toxic and hazardous organic compounds and not amenable to direct biological treatment. To effectively remove many toxic organic pollutants has made it evident that new, compact and more efficient systems are needed. Catalytic Wet Air Oxidation (CWAO) is a promising treatment technology for the abatement of organic pollutants in wastewater. A lot of information is available on using CWAO for the treatment of synthetic solution containing single organic pollutant. But the real industrial effluents containing multi-component mixture of organic compounds were less studied. The main objective of this study is to use the CWAO process for converting the organics into compounds more amenable to biological treatment; complete oxidation may be too expensive. Therefore efforts were made in the present study to explore the potential of alumina based Platinum (Pt) catalyst for the treatment of industrial organic raffinate containing toxic constituents like ammoniacal nitrogen, pyridine etc. The catalysts were prepared by incipient wetness impregnation method and characterized by scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX) and BET (Brunauer, Emmett, and Teller) surface area. CWAO experiments were performed at atmospheric pressure and (30 °C - 70 °C) temperature conditions and the results were evaluated in terms of COD removal efficiency. The biodegradability test was performed by BOD/COD ratio for checking the toxicity of the industrial wastewater as well as for the treated water. The BOD/COD ratio of treated water was significantly increased and signified that the toxicity of the organics was decreased while the biodegradability was increased, indicating the more amenability towards biological treatment.

Keywords: alumina based pt catalyst, BOD/COD ratio, catalytic wet air oxidation, COD removal efficiency, industrial organic raffinate

Procedia PDF Downloads 292
2754 Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives

Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

Procedia PDF Downloads 224