Search results for: volatile organic compounds
2185 Biological Activity of Essential Oils from Salvia nemorosa L.
Authors: Abdol-Hassan Doulah
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In this study, antimicrobial activity of essential oil and ethyl acetate and ether extracts of S. nemorosa were examined against some species of bacteria and fungi. The essential oil of the aerial part of S. nemorosa was examined by GC and GC-MS. In the essential oil of S. nemorosa 26 Compounds have been identified. 2-Nonanone (44.09 %), 2-Undecanone (33.79 %), E-Caryophyllene (3.74 %) and 2-Decanone (2.89 %) were the main components of the essential oil. The essential oil analysis showed greatest antimicrobial activity against Staphylococcus epidermidis (5.3 μg/ml) and S. cerevisiae (9.3 μg/ml). The ethyl acetate showed greatest antimicrobial activity against Bacillus subtilis (106.7 μg/ml), Candida albicans (5.3 μg/ml) and ether extract showed greatest antimicrobial activity against Klebseilla pneumoniae (10.7 μg/ml) and Saccharomyces cerevisiae (10.7 μg/ml). In conclusion, we suggest that the antimicrobial activity of S. nemorosa may be due to its content of germacrene and linalool.Keywords: antibacterial activity, antifungal activity, Salvia nemorosa L., essential oils, biological activity
Procedia PDF Downloads 4942184 Study on Total Chlorine in Crude Palm Oil from Various Palm Oil Mill Operation Units
Authors: Norliza Saparin, Ahmadilfitri Noor, Mohd Suria Affandi Yusoff, Shawaluddin Tahiruddin
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A palm oil mill produces crude palm oil (CPO) and has many operation units that comprises of sterilization, stripping, digestion and pressing, clarification, purification, drying and storage. This study investigated the total chlorine in palm fruit and CPO after each operating units. The total chlorine were determined by Mitsubishi NSX-2100 H, Trace Elemental Analyzer. The trace elemental analyzer is a furnace system with a micro-coulometric detector that was used for measuring and detecting total chlorine whether in organic or inorganic form. This determination is important as the chlorine is a direct precursor for 3-MCPD ester.Keywords: chlorine, micro-coulometric, palm oil, 3-MCPD
Procedia PDF Downloads 6752183 Anaerobic Co-Digestion of Pressmud with Bagasse and Animal Waste for Biogas Production Potential
Authors: Samita Sondhi, Sachin Kumar, Chirag Chopra
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The increase in population has resulted in an excessive feedstock production, which has in return lead to the accumulation of a large amount of waste from different resources as crop residues, industrial waste and solid municipal waste. This situation has raised the problem of waste disposal in present days. A parallel problem of depletion of natural fossil fuel resources has led to the formation of alternative sources of energy from the waste of different industries to concurrently resolve the two issues. The biogas is a carbon neutral fuel which has applications in transportation, heating and power generation. India is a nation that has an agriculture-based economy and agro-residues are a significant source of organic waste. Taking into account, the second largest agro-based industry that is sugarcane industry producing a high quantity of sugar and sugarcane waste byproducts such as Bagasse, Press Mud, Vinasse and Wastewater. Currently, there are not such efficient disposal methods adopted at large scales. According to manageability objectives, anaerobic digestion can be considered as a method to treat organic wastes. Press mud is lignocellulosic biomass and cannot be accumulated for Mono digestion because of its complexity. Prior investigations indicated that it has a potential for production of biogas. But because of its biological and elemental complexity, Mono-digestion was not successful. Due to the imbalance in the C/N ratio and presence of wax in it can be utilized with any other fibrous material hence will be digested properly under suitable conditions. In the first batch of Mono-digestion of Pressmud biogas production was low. Now, co-digestion of Pressmud with Bagasse which has desired C/N ratio will be performed to optimize the ratio for maximum biogas from Press mud. In addition, with respect to supportability, the main considerations are the monetary estimation of item result and ecological concerns. The work is designed in such a way that the waste from the sugar industry will be digested for maximum biogas generation and digestive after digestion will be characterized for its use as a bio-fertilizer for soil conditioning. Due to effectiveness demonstrated by studied setups of Mono-digestion and Co-digestion, this approach can be considered as a viable alternative for lignocellulosic waste disposal and in agricultural applications. Biogas produced from the Pressmud either can be used for Powerhouses or transportation. In addition, the work initiated towards the development of waste disposal for energy production will demonstrate balanced economy sustainability of the process development.Keywords: anaerobic digestion, carbon neutral fuel, press mud, lignocellulosic biomass
Procedia PDF Downloads 1692182 Freshwater Source of Sapropel for Healthcare
Authors: Ilona Pavlovska, Aneka Klavina, Agris Auce, Ivars Vanadzins, Alise Silova, Laura Komarovska, Linda Paegle, Baiba Silamikele, Linda Dobkevica
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Freshwater sapropel is a common material formed by complex biological transformations of Holocene sediments in the water basement of the lakes in Latvia that has the potential to be used as medical mud. Sapropel forms over a long period in shallow waters by slowly decomposing organic sediment and has different compositions depending on the location of the source, surroundings, the water regime, etc. Official geological survey of Latvia lakes, from Latvian lake database (ezeri.lv), used in the selection of the area of the exploration. The multifunctional effect of sapropel on the whole organism explained by its complex chemical and biological structure. This unique, organic substance and its ability to maintain heat for a long time ensures deep tissue warming and has a positive effect on the treatment of various joint and skin diseases. Sapropel is a valuable resource with multiple areas of application. Investigation of sapropel sediments and survey of the five sites selected according to the criteria performed in the current study. Also, our study includes sampling at different depths and their initial treatment, evaluation of external signs, and study of physical-chemical parameters, as well as analysis of biochemical parameters and evaluation of microbiological indicators. The main selection criteria were sapropel deposits depth, hydrological regime, the history of agriculture next to the lake, and the potential exposure to industrial waste. One hundred and five sapropel samples obtained from five lakes (Audzelu, Dunakla, Ivusku, Zielu, and Mazars Kivdalova) during the wintertime. The main goal of the study is to carry out detailed and systematic research on the medical properties of sapropel to be obtained in Latvia, to promote its scientifically based use in balneology, to develop new medical procedures and services, and to promote the development of new exportable products. Latvian freshwater sapropel could be used as raw material for getting sapropel extract and use it as a remedy. All mentioned above brings us to the main question for sapropel usage in medicine, balneology, and pharmacy “how to develop quality criteria for raw sapropel and its extracts. The research was co-financed by the project "Analysis of characteristics of medical sapropel and its usage for medical purposes and elaboration of industrial extraction methods" No.1.1.1.1/16/A/165.Keywords: balneology, extracts, freshwater sapropel, Latvian lakes, medical mud, sapropel
Procedia PDF Downloads 2652181 Economic Growth: The Nexus of Oil Price Volatility and Renewable Energy Resources among Selected Developed and Developing Economies
Authors: Muhammad Siddique, Volodymyr Lugovskyy
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This paper explores how nations might mitigate the unfavorable impacts of oil price volatility on economic growth by switching to renewable energy sources. The impacts of uncertain factor prices on economic activity are examined by looking at the Realized Volatility (RV) of oil prices rather than the more traditional method of looking at oil price shocks. The United States of America (USA), China (C), India (I), United Kingdom (UK), Germany (G), Malaysia (M), and Pakistan (P) are all included to round out the traditional literature's examination of selected nations, which focuses on oil-importing and exporting economies. Granger Causality Tests (GCT), Impulse Response Functions (IRF), and Variance Decompositions (VD) demonstrate that in a Vector Auto-Regressive (VAR) scenario, the negative impacts of oil price volatility extend beyond what can be explained by oil price shocks alone for all of the nations in the sample. Different nations have different levels of vulnerability to changes in oil prices and other factors that may play a role in a sectoral composition and the energy mix. The conventional method, which only takes into account whether a country is a net oil importer or exporter, is inadequate. The potential economic advantages of initiatives to decouple the macroeconomy from volatile commodities markets are shown through simulations of volatility shocks in alternative energy mixes (with greater proportions of renewables). It is determined that in developing countries like Pakistan, increasing the use of renewable energy sources might lessen an economy's sensitivity to changes in oil prices; nonetheless, a country-specific study is required to identify particular policy actions. In sum, the research provides an innovative justification for mitigating economic growth's dependence on stable oil prices in our sample countries.Keywords: oil price volatility, renewable energy, economic growth, developed and developing economies
Procedia PDF Downloads 792180 Changes in Heavy Metals Bioavailability in Manure-Derived Digestates and Subsequent Hydrochars to Be Used as Soil Amendments
Authors: Hellen L. De Castro e Silva, Ana A. Robles Aguilar, Erik Meers
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Digestates are residual by-products, rich in nutrients and trace elements, which can be used as organic fertilisers on soils. However, due to the non-digestibility of these elements and reduced dry matter during the anaerobic digestion process, metal concentrations are higher in digestates than in feedstocks, which might hamper their use as fertilisers according to the threshold values of some country policies. Furthermore, there is uncertainty regarding the required assimilated amount of these elements by some crops, which might result in their bioaccumulation. Therefore, further processing of the digestate to obtain safe fertilizing products has been recommended. This research aims to analyze the effect of applying the hydrothermal carbonization process to manure-derived digestates as a thermal treatment to reduce the bioavailability of heavy metals in mono and co-digestates derived from pig manure and maize from contaminated land in France. This study examined pig manure collected from a novel stable system (VeDoWs, province of East Flanders, Belgium) that separates the collection of pig urine and feces, resulting in a solid fraction of manure with high up-concentration of heavy metals and nutrients. Mono-digestion and co-digestion processes were conducted in semi-continuous reactors for 45 days at mesophilic conditions, in which the digestates were dried at 105 °C for 24 hours. Then, hydrothermal carbonization was applied to a 1:10 solid/water ratio to guarantee controlled experimental conditions in different temperatures (180, 200, and 220 °C) and residence times (2 h and 4 h). During the process, the pressure was generated autogenously, and the reactor was cooled down after completing the treatments. The solid and liquid phases were separated through vacuum filtration, in which the solid phase of each treatment -hydrochar- was dried and ground for chemical characterization. Different fractions (exchangeable / adsorbed fraction - F1, carbonates-bound fraction - F2, organic matter-bound fraction - F3, and residual fraction – F4) of some heavy metals (Cd, Cr, Ni, and Cr) have been determined in digestates and derived hydrochars using the modified Community Bureau of Reference (BCR) sequential extraction procedure. The main results indicated a difference in the heavy metals fractionation between digestates and their derived hydrochars; however, the hydrothermal carbonization operating conditions didn’t have remarkable effects on heavy metals partitioning between the hydrochars of the proposed treatments. Based on the estimated potential ecological risk assessment, there was one level decrease (considerate to moderate) when comparing the HMs partitioning in digestates and derived hydrochars.Keywords: heavy metals, bioavailability, hydrothermal treatment, bio-based fertilisers, agriculture
Procedia PDF Downloads 1002179 Micropropagation of Rhododendron tomentosum (Ledum palustre): An Endangered Plant of Scientific Interest as the Example of Ex Situ Conservation
Authors: Anna Jesionek, Aleksandra Szreniawa-Sztajnert, Zbigniew Jaremicz, Adam Kokotkiewicz, Natalia Filipowicz, Renata Ochocka, Bozena Zabiegala, Maria Luczkiewicz
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Rhododendron tomentosum (formerly Ledum palustre), an evergreen shrub grows in peaty soils in northern Europe, Asia and North America. In Poland, it is classified as an endangered species not only due to the drainage of wetlands, but also to the excessive collection of this repellent plant by human. The other valuable biological properties of R. tomentosum, used for years in folk medicine, include anti-inflammatory, analgesic and anti-microbial activity, conditioned by the essential oil content. Taking into account the importance of biodiversity and the potential therapeutic application, it was decided to establish, for the first time, the micropropagation protocol for R. tomentosum, for ex-situ conservation of this endangered species as well as to obtain the continuous source of in vivo and in-vitro plant material for further studies. This object was achieved by the selection of the explant and the media, which were modified within the scope of mineral composition, sugar content, pH and the growth regulators. As a result, the four-stage micropropagation protocol for R. tomentosum was specified, including shoot multiplication, elongation, rooting and ex-vitro adaptation. The genetic identification of the examined species and the compatibility of progeny plants with maternal ones was tested with molecular biology methods. Moreover, during the research process, the chemical composition of initial and regenerated plant and in vitro shoots was controlled in terms of volatile fraction by phytochemical analysis (GC and TLC methods). The correctness of the micropropagation procedure was confirmed by both types of studies.Keywords: ex situ conservation, Ledum palustre, micropropagation, Rhododendron tomentosum
Procedia PDF Downloads 4902178 Acute Myocardial Infarction Associated with Ingestion of Herbal Mixtures Containing Acetylcholinesterase Inhibitors: A Case Study
Authors: M. Hakami, A. Jammaly, I. Attafi, M. Oraiby, M. Jeraiby
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We reviewed an unusual case of a 65-year-old male taking an herbal mixture containing compounds with anticholinesterase activity for a long period of time, presented with acute my myocardial infarction and multiple organ dysfunction syndrome followed by death. Clinically, there are findings correlated with anticholinesterase activity, such as bilateral miosis, diaphoresis, vomiting and fasciculation without a history of any toxic ingestion or exposure. Gas chromatography–mass spectrometry screening studies identified the presence of thymol, anethole in the herbal extract and butylated hydroxytoluene in the blood sample. Hence, with this case report, we intend to highlight the necessity of evaluating the long-term use of the herbal mixture.Keywords: cholinesterase inhibitors, thymole, anethole, butylatedhydroxytoluene, cardiac toxicity, myocardial infarction
Procedia PDF Downloads 2792177 Green, Smooth and Easy Electrochemical Synthesis of N-Protected Indole Derivatives
Authors: Sarah Fahad Alajmi, Tamer Ezzat Youssef
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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
Procedia PDF Downloads 1612176 Qualitative and Quantitative Screening of Biochemical Compositions for Six Selected Marine Macroalgae from Mediterranean Coast of Egypt
Authors: Madelyn N. Moawad, Hermine R. Z. Tadros, Mary G. Ghobrial, Ahmad R. Bassiouny, Kamal M. Kandeel, Athar Ata
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Seaweeds are potential renewable resources in marine environment. They provide an excellent source of bioactive substances such as dietary fibers and various functional polysaccharides that could potentially be used as ingredients for both human and animal health applications. The observations suggested that these bioactive compounds have strong antioxidant properties, which have beneficial effects on human health. The present research aimed at finding new chemical products from local marine macroalgae for natural medicinal uses and consumption for their nutritional values. Macroalgae samples were collected manually mainly from the Mediterranean Sea at shallow subtidal zone of Abu Qir Bay, Alexandria, Egypt. The chemical compositions of lyophilized materials of six selected macroalgal species; Colpomenia sinuosa, Sargassum linifolium, Padina pavonia, Pterocladiella capillacea, Laurencia pinnatifidia, and Caulerpa racemosa, were investigated for proteins using bovine serum albumin, and carbohydrates were assayed by phenol-sulfuric acid reaction. The macroalgae lipid was extracted with chloroform, methanol and phosphate buffer. Vitamins were extracted using trichloroacetic acid. Chlorophylls and total carotenoids were determined spectrophotometrically and total phenols were extracted with methanol. In addition, lipid-soluble, and water-soluble antioxidant, and anti α-glucosidase activities were measured spectrophotometrically. The antioxidant activity of hexane extracts was investigated using phosphomolybdenum reagent. The anti-α-glucosidase effect measurement was initiated by mixing α-glucosidase solution with p-nitrophenyl α-D-glucopyranoside. The results showed that the ash contents varied from 11.2 to 35.4 % on dry weight basis for P. capillacea and Laurencia pinnatifidia, respectively. The protein contents ranged from 5.63 % in brown macroalgae C. sinuosa to 8.73 % in P. pavonia. A relative wide range in carbohydrate contents was observed (20.06–46.75 %) for the test algal species. The highest lipid percentage was found in green alga C. racemosa (5.91%) followed by brown algae P. pavonia (3.57%) and C. sinuosa (2.64%). The phenolic contents varied from 1.32 mg GAE/g for C. sinuosa to 4.00 mg GAE/g in P. pavonia. The lipid-soluble compounds exhibited higher antioxidant capacity (73.18-145.95 µM/g) than that of the water-soluble ones ranging from 24.83 µM/g in C. racemosa to 74.07 µM/g in S. linifolium. The most potent anti-α-glucosidase activity was observed for P. pavonia with IC50 of 17.12 μg/ml followed by S. linifolium (IC50 = 71.75 μg/ml), C. racemosa (IC50 = 84.73 μg/ml), P. capillacea (IC50 = 92.16 μg/ml), C. sinuosa (IC50 = 112.44 μg/ml), and L. pinnatifida (IC50 = 115.11 μg/ml).Keywords: α-glucosidase, lyophilized, macroalgae, spectrophotometrically
Procedia PDF Downloads 3032175 Bismuth-Inhibitory Effects on Bacteria and Stimulation of Fungal Growth In vitro
Authors: Sulaiman B. Ali Alharbi, Bassam H. Mashat, Naif Abdullah Al-Harbi, Milton Wainwright, Abeer S. Aloufi, Sulamain Alnaimat
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Bismuth salicylate was found to inhibit the growth of a range of bacteria and yeast, Candida albican. In general the growth of bacteria did not result in the increase in bismuth solubilisation, in contrast, bismuth solubilisation increased following the growth of C. albicans. A significant increase in the biomass (dry weight) of Aspergillus niger and Aspergillus oryzae occurred in vitro when these fungi were grown in the presence of bismuth salicylate. Biomass increase occurred over a range of bismuth compound additions, which in the case of A. oryzae was associated with the increase in the solubilisation of the insoluble bismuth compounds.Keywords: bacterial inhibition, fungal growth stimulation, medical uses of bismuth, yeast inhibition
Procedia PDF Downloads 3412174 Influence of Sewage Sludge on Agricultural Land Quality and Crop
Authors: Catalina Iticescu, Lucian P. Georgescu, Mihaela Timofti, Gabriel Murariu
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Since the accumulation of large quantities of sewage sludge is producing serious environmental problems, numerous environmental specialists are looking for solutions to solve this problem. The sewage sludge obtained by treatment of municipal wastewater may be used as fertiliser on agricultural soils because such sludge contains large amounts of nitrogen, phosphorus and organic matter. In many countries, sewage sludge is used instead of chemical fertilizers in agriculture, this being the most feasible method to reduce the increasingly larger quantities of sludge. The use of sewage sludge on agricultural soils is allowed only with a strict monitoring of their physical and chemical parameters, because heavy metals exist in varying amounts in sewage sludge. Exceeding maximum permitted quantities of harmful substances may lead to pollution of agricultural soil and may cause their removal aside because the plants may take up the heavy metals existing in soil and these metals will most probably be found in humans and animals through food. The sewage sludge analyzed for the present paper was extracted from the Wastewater Treatment Station (WWTP) Galati, Romania. The physico-chemical parameters determined were: pH (upH), total organic carbon (TOC) (mg L⁻¹), N-total (mg L⁻¹), P-total (mg L⁻¹), N-NH₄ (mg L⁻¹), N-NO₂ (mg L⁻¹), N-NO₃ (mg L⁻¹), Fe-total (mg L⁻¹), Cr-total (mg L⁻¹), Cu (mg L⁻¹), Zn (mg L⁻¹), Cd (mg L⁻¹), Pb (mg L⁻¹), Ni (mg L⁻¹). The determination methods were electrometrical (pH, C, TSD) - with a portable HI 9828 HANNA electrodes committed multiparameter and spectrophotometric - with a Spectroquant NOVA 60 - Merck spectrophotometer and with specific Merck parameter kits. The tests made pointed out the fact that the sludge analysed is low heavy metal falling within the legal limits, the quantities of metals measured being much lower than the maximum allowed. The results of the tests made to determine the content of nutrients in the sewage sludge have shown that the existing nutrients may be used to increase the fertility of agricultural soils. Other tests were carried out on lands where sewage sludge was applied in order to establish the maximum quantity of sludge that may be used so as not to constitute a source of pollution. The tests were made on three plots: a first batch with no mud and no chemical fertilizers applied, a second batch on which only sewage sludge was applied, and a third batch on which small amounts of chemical fertilizers were applied in addition to sewage sludge. The results showed that the production increases when the soil is treated with sludge and small amounts of chemical fertilizers. Based on the results of the present research, a fertilization plan has been suggested. This plan should be reconsidered each year based on the crops planned, the yields proposed, the agrochemical indications, the sludge analysis, etc.Keywords: agricultural use, crops, physico–chemical parameters, sewage sludge
Procedia PDF Downloads 2902173 Theoretical Study of Gas Adsorption in Zirconium Clusters
Authors: Rasha Al-Saedi, Anthony Meijer
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The progress of new porous materials has increased rapidly over the past decade for use in applications such as catalysis, gas storage and removal of environmentally unfriendly species due to their high surface area and high thermal stability. In this work, a theoretical study of the zirconium-based metal organic framework (MOFs) were examined in order to determine their potential for gas adsorption of various guest molecules: CO2, N2, CH4 and H2. The zirconium cluster consists of an inner Zr6O4(OH)4 core in which the triangular faces of the Zr6- octahedron are alternatively capped by O and OH groups which bound to nine formate groups and three benzoate groups linkers. General formula is [Zr(μ-O)4(μ-OH)4(HCOO)9((phyO2C)3X))] where X= CH2OH, CH2NH2, CH2CONH2, n(NH2); (n = 1-3). Three types of adsorption sites on the Zr metal center have been studied, named according to capped chemical groups as the ‘−O site’; the H of (μ-OH) site removed and added to (μ-O) site, ‘–OH site’; (μ-OH) site removed, the ‘void site’ where H2O molecule removed; (μ-OH) from one site and H from other (μ-OH) site, in addition to no defect versions. A series of investigations have been performed aiming to address this important issue. First, density functional theory DFT-B3LYP method with 6-311G(d,p) basis set was employed using Gaussian 09 package in order to evaluate the gas adsorption performance of missing-linker defects in zirconium cluster. Next, study the gas adsorption behaviour on different functionalised zirconium clusters. Those functional groups as mentioned above include: amines, alcohol, amide, in comparison with non-substitution clusters. Then, dispersion-corrected density functional theory (DFT-D) calculations were performed to further understand the enhanced gas binding on zirconium clusters. Finally, study the water effect on CO2 and N2 adsorption. The small functionalized Zr clusters were found to result in good CO2 adsorption over N2, CH4, and H2 due to the quadrupole moment of CO2 while N2, CH4 and H2 weakly polar or non-polar. The adsorption efficiency was determined using the dispersion method where the adsorption binding improved as most of the interactions, for example, van der Waals interactions are missing with the conventional DFT method. The calculated gas binding strengths on the no defect site are higher than those on the −O site, −OH site and the void site, this difference is especially notable for CO2. It has been stated that the enhanced affinity of CO2 of no defect versions is most likely due to the electrostatic interactions between the negatively charged O of CO2 and the positively charged H of (μ-OH) metal site. The uptake of the gas molecule does not enhance in presence of water as the latter binds to Zr clusters more strongly than gas species which attributed to the competition on adsorption sites.Keywords: density functional theory, gas adsorption, metal- organic frameworks, molecular simulation, porous materials, theoretical chemistry
Procedia PDF Downloads 1842172 Separation of Some Pyrethroid Insecticides by High-Performance Liquid Chromatography
Authors: Fairouz Tazerouti, Samira Ihadadene
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Pyrethroids are synthetic pesticides that originated from the modification of natural pyrethrins to improve their biological activity and stability. They are a family of chiral pesticides with a large number of stereoisomers. Enantiomers of synthetic pyretroids present different insecticidal activity, toxicity against aquatic invertebrates and persistence in the environment so the development of rapid and sensitive chiral methods for the determination of different enantiomers is necessary. In this study, the separation of enantiomers of pyrethroid insecticides has been systematically studied using three commercially chiral high-performance liquid chromatography columns. Useful resolution was obtained for compounds with a variety of acid and alcohol moieties, and containing one to four chiral centres. The chromatographic behaviour of the diastereomers of some of these insecticides by using normal, polar and reversed mobile phase mode were also examined.Keywords: pesticides, analysis, liquid chromatography, pyrethroids
Procedia PDF Downloads 3772171 Sustainable Hydrogen Generation via Gasification of Pig Hair Biowaste with NiO/Al₂O₃ Catalysts
Authors: Jamshid Hussain, Kuen Song Lin
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Over one thousand tons of pig hair biowaste (PHB) are produced yearly in Taiwan. The improper disposal of PHB can have a negative impact on the environment, consequently contributing to the spread of diseases. The treatment of PHB has become a major environmental and economic challenge. Innovative treatments must be developed because of the heavy metal and sulfur content of PHB. Like most organic materials, PHB is composed of many organic volatiles that contain large amounts of hydrogen. Hydrogen gas can be effectively produced by the catalytic gasification of PHB using a laboratory-scale fixed-bed gasifier, employing 15 wt% NiO/Al₂O₃ catalyst at 753–913 K. The derived kinetic parameters were obtained and refined using simulation calculations. FE–SEM microphotograph showed that NiO/Al₂O₃ catalyst particles are Spherical or irregularly shaped with diameters of 10–20 nm. HR–TEM represented that the fresh Ni particles were evenly dispersed and uniform in the microstructure of Al₂O₃ support. The sizes of the NiO nanoparticles were vital in determining catalyst activity. As displayed in the pre-edge XANES spectra of the NiO/Al₂O₃ catalysts, it exhibited a non-intensive absorbance nature for the 1s to 3d transition, which is prohibited by the selection rule for an ideal octahedral symmetry. Similarly, the populace of Ni(II) and Ni(0) onto Al₂O₃ supports are proportional to the strength of the 1s to 4pxy transition, respectively. The weak shoulder at 8329–8334 eV and a strong character at 8345–8353 eV were ascribed to the 1s to 4pxy shift, which suggested the presence of NiO types onto Al₂O₃ support in PHB catalytic gasification. As determined by the XANES analyses, Ni(II)→Ni(0) reduction was mostly observed. The oxidation of PHB onto the NiO/Al₂O₃ surface may have resulted in Ni(0) and the formation of tar during the gasification process. The EXAFS spectra revealed that the Ni atoms with Ni–Ni/Ni–O bonds were found. The Ni–O bonding proved that the produced syngas were unable to reduce NiO to Ni(0) completely. The weakness of the Ni–Ni bonds may have been caused by the highly dispersed Ni in the Al₂O₃ support. The central Ni atoms have Ni–O (2.01 Å) and Ni–Ni (2.34 Å) bond distances in the fresh NiO/Al₂O₃ catalyst. The PHB was converted into hydrogen-rich syngas (CO + H₂, >89.8% dry basis). When PHB (250 kg h−1) was catalytically gasified at 753–913 K, syngas was produced at approximately 5.45 × 105 kcal h−1 of heat recovery with 76.5%–83.5% cold gas efficiency. The simulation of the pilot-scale PHB catalytic gasification demonstrated that the system could provide hydrogen (purity > 99.99%) and generate electricity for an internal combustion engine of 100 kW and a proton exchange membrane fuel cell (PEMFC) of 175 kW. A projected payback for a PHB catalytic gasification plant with a capacity of 10- or 20-TPD (ton per day) was around 3.2 or 2.5 years, respectively.Keywords: pig hair biowaste, catalytic gasification, hydrogen production, PEMFC, resource recovery
Procedia PDF Downloads 132170 Sensory Acceptability of Novel Sorrel/Roselle (Hibiscus sabdariffa L.)
Authors: Tamara Anderson, Neela Badrie
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Plant phenolics which are found in red grape wine, have received considerable attention due to their potential antioxidant activity. Grape by-products contain large amounts of phenolic compounds, mostly flavonoids at high concentrations of 1000-1800 mg/L. Plant phenolics contribute to the flavor, and nutritional value. Sorrel or roselle (Hibiscus sabdariffa L.) belongs to the family Malvaceae. The brilliant red pigments in sorrel calyces contain anthocyanins which are the major sources of antioxidant capacity. Consumers are demanding novel beverages that are healthier, convenient and have appealing consumer acceptance. The objectives of this study were to investigate the effects of adding grape polyphenols and the influence of presenting health claims on the sensory acceptability of the wines. Fresh red sorrel calyces were fermented into wines. The total soluble solids of the pectinase-treated sorrel puree were from 4°Brix to 23.8°Brix. Polyphenol in the form of grape pomace extract was added to sorrel wines (w/v) in specified levels to give 0. 25. 50 and 75 ppm. A focus group comprising of 12 panelists was use to select the level of polyphenol to be added to sorrel wines for sensory preference The sensory attributed of the wines which were evaluated were colour, clarity, aroma, flavor, mouth-feel, sweetness, astringency and overall preference. The sorrel wine which was most preferred from focus group evaluation was presented for hedonic rating. In the first stage of hedonic testing, the sorrel wine was served chilled at 7°C for 24 h prior to sensory evaluation. Each panelist was provided with a questionnaire and was asked to rate the wines on colour, aroma, flavor, mouth-feel, sweetness, astringency and overall acceptability using a 9-point hedonic scale. In the second stage of hedonic testing, the panelist were instructed to read a health abstract on the health benefits of polyphenolic compounds and again to rate sorrel wine with added 25 ppm polyphenol. Paired t-test was used for the analysis of the influence of presenting health information on polyphenols on hedonic scoring of sorrel wines. Focus groups found that the addition of polyphenol addition had no significant effect on sensory color and aroma but affected clarity and flavor. A 25 ppm wine was liked moderately in overall acceptability. The presentation of information on the health benefit of polyphenols in sorrel wines to panelists had no significant influence on the sensory acceptance of wine. More than half of panelists would drink this wine now and then. This wine had color L 19.86±0.68, chroma 2.10±0.12, hue° 16.90 ±3.10 and alcohol content of 13.0%. The sorrel wine was liked moderately in overall acceptability with the added polyphenols.Keywords: sorrel wines, Roselle Hibiscus sabdariffa L, novel wine, polyphenols, health benefits, physicochemical properties
Procedia PDF Downloads 4622169 Carbon Nanofilms on Diamond for All-Carbon Chemical Sensors
Authors: Vivek Kumar, Alexander M. Zaitsev
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A study on chemical sensing properties of carbon nanofilms on diamond for developing all-carbon chemical sensors is presented. The films were obtained by high temperature graphitization of diamond followed by successive plasma etchings. Characterization of the films was done by Raman spectroscopy, atomic force microscopy, and electrical measurements. Fast and selective response to common organic vapors as seen as sensitivity of electrical conductance was observed. The phenomenological description of the chemical sensitivity is proposed as a function of the surface and bulk material properties of the films.Keywords: chemical sensor, carbon nanofilm, graphitization of diamond, plasma etching, Raman spectroscopy, atomic force microscopy
Procedia PDF Downloads 4462168 Uncertainty and Volatility in Middle East and North Africa Stock Market during the Arab Spring
Authors: Ameen Alshugaa, Abul Mansur Masih
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This paper sheds light on the economic impacts of political uncertainty caused by the civil uprisings that swept the Arab World and have been collectively known as the Arab Spring. Measuring documented effects of political uncertainty on regional stock market indices, we examine the impact of the Arab Spring on the volatility of stock markets in eight countries in the Middle East and North Africa (MENA) region: Egypt, Lebanon, Jordon, United Arab Emirate, Qatar, Bahrain, Oman and Kuwait. This analysis also permits testing the existence of financial contagion among equity markets in the MENA region during the Arab Spring. To capture the time-varying and multi-horizon nature of the evidence of volatility and contagion in the eight MENA stock markets, we apply two robust methodologies on consecutive data from November 2008 to March 2014: MGARCH-DCC, Continuous Wavelet Transforms (CWT). Our results indicate two key findings. First, the discrepancies between volatile stock markets of countries directly impacted by the Arab Spring and countries that were not directly impacted indicate that international investors may still enjoy portfolio diversification and investment in MENA markets. Second, the lack of financial contagion during the Arab Spring suggests that there is little evidence of cointegration among MENA markets. Providing a general analysis of the economic situation and the investment climate in the MENA region during and after the Arab Spring, this study bear significant importance for policy makers, local and international investors, and market regulators.Keywords: Portfolio Diversification , MENA Region , Stock Market Indices, MGARCH-DCC, Wavelet Analysis, CWT
Procedia PDF Downloads 2922167 A 1T1R Nonvolatile Memory with Al/TiO₂/Au and Sol-Gel Processed Barium Zirconate Nickelate Gate in Pentacene Thin Film Transistor
Authors: Ke-Jing Lee, Cheng-Jung Lee, Yu-Chi Chang, Li-Wen Wang, Yeong-Her Wang
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To avoid the cross-talk issue of only resistive random access memory (RRAM) cell, one transistor and one resistor (1T1R) architecture with a TiO₂-based RRAM cell connected with solution barium zirconate nickelate (BZN) organic thin film transistor (OTFT) device is successfully demonstrated. The OTFT were fabricated on a glass substrate. Aluminum (Al) as the gate electrode was deposited via a radio-frequency (RF) magnetron sputtering system. The barium acetate, zirconium n-propoxide, and nickel II acetylacetone were synthesized by using the sol-gel method. After the BZN solution was completely prepared using the sol-gel process, it was spin-coated onto the Al/glass substrate as the gate dielectric. The BZN layer was baked at 100 °C for 10 minutes under ambient air conditions. The pentacene thin film was thermally evaporated on the BZN layer at a deposition rate of 0.08 to 0.15 nm/s. Finally, gold (Au) electrode was deposited using an RF magnetron sputtering system and defined through shadow masks as both the source and drain. The channel length and width of the transistors were 150 and 1500 μm, respectively. As for the manufacture of 1T1R configuration, the RRAM device was fabricated directly on drain electrodes of TFT device. A simple metal/insulator/metal structure, which consisting of Al/TiO₂/Au structures, was fabricated. First, Au was deposited to be a bottom electrode of RRAM device by RF magnetron sputtering system. Then, the TiO₂ layer was deposited on Au electrode by sputtering. Finally, Al was deposited as the top electrode. The electrical performance of the BZN OTFT was studied, showing superior transfer characteristics with the low threshold voltage of −1.1 V, good saturation mobility of 5 cm²/V s, and low subthreshold swing of 400 mV/decade. The integration of the BZN OTFT and TiO₂ RRAM devices was finally completed to form 1T1R configuration with low power consumption of 1.3 μW, the low operation current of 0.5 μA, and reliable data retention. Based on the I-V characteristics, the different polarities of bipolar switching are found to be determined by the compliance current with the different distribution of the internal oxygen vacancies used in the RRAM and 1T1R devices. Also, this phenomenon can be well explained by the proposed mechanism model. It is promising to make the 1T1R possible for practical applications of low-power active matrix flat-panel displays.Keywords: one transistor and one resistor (1T1R), organic thin-film transistor (OTFT), resistive random access memory (RRAM), sol-gel
Procedia PDF Downloads 3542166 Simulation of Polymeric Precursors Production from Wine Industrial Organic Wastes
Authors: Tanapoom Phuncharoen, Tawiwat Sriwongsa, Kanita Boonruang, Apichit Svang-Ariyaskul
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The production of dimethyl acetal, isovaleradehyde, and pyridine were simulated using Aspen Plus simulation. Upgrading cleaning water from wine industrial production is the main objective of the project. The winery waste composes of acetaldehyde, methanol, ethyl acetate, 1-propanol, water, isoamyl alcohol, and isobutanol. The project is separated into three parts; separation, reaction, and purification. Various processes were considered to maximize the profit along with obtaining high purity and recovery of each component with optimum heat duty. The results show a significant value of the product with purity more than 75% and recovery over 98%.Keywords: dimethyl acetal, pyridine, wine, aspen plus, isovaleradehyde, polymeric precursors
Procedia PDF Downloads 3272165 Cholinesterase Inhibitory Indole Alkaloids from the Bark of Rauvolfia reflexa
Authors: Mehran Fadaeinasab, Alireza Basiri, Yalda Kia, Hamed Karimian, Hapipah Mohd Ali, Vikneswaran Murugaiyah
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Two new, rauvolfine C and 3- methyl-10,11-dimethoxyl-6- methoxycarbonyl- β- carboline, along with five known indole alkaloids, macusine B, vinorine, undulifoline, isoresrpiline and rescinnamine were isolated from the bark of Rauvolfia reflexa. All the compounds showed good to moderate cholinesterase inhibitory activity with IC50 values in the range of 8.06 to 73.23 πM, except rauvolfine C that was inactive against acetylcholinesterase (AChE). Rescinnamine, a dual inhibitor was found to be the most potent inhibitor among the isolated alkaloids against both AChE and butyrylcholinesterase (BChE). Molecular docking revealed that rescinnamine interacted differently on AChE and BChE, by means of hydrophobic interactions and hydrogen bonding.Keywords: Rauvolfia reflexa, indole alkaloids, acetylcholinesterase, butyrylcholinesterase, molecular docking
Procedia PDF Downloads 5922164 Membranes for Direct Lithium Extraction (DLE)
Authors: Amir Razmjou, Elika Karbassi Yazdi
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Several direct lithium extraction (DLE) technologies have been developed for Li extraction from different brines. Although laboratory studies showed that they can technically recover Li to 90%, challenges still remain in developing a sustainable process that can serve as a foundation for the lithium dependent low-carbon economy. There is a continuing quest for DLE technologies that do not need extensive pre-treatments, fewer materials, and have simplified extraction processes with high Li selectivity. Here, an overview of DLE technologies will be provided with an emphasis on the basic principles of the materials’ design for the development of membranes with nanochannels and nanopores with Li ion selectivity. We have used a variety of building blocks such as nano-clay, organic frameworks, Graphene/oxide, MXene, etc., to fabricate the membranes. Molecular dynamic simulation (MD) and density functional theory (DFT) were used to reveal new mechanisms by which high Li selectivity was obtained.Keywords: lithium recovery, membrane, lithium selectivity, decarbonization
Procedia PDF Downloads 1122163 Climate Change and Poverty Nexus
Authors: O. Babalola Oladapo, A. Igbatayo Samuel
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Climate change and poverty are global issues which cannot be waved aside in welfare of the ever increasing population. The causes / consequences are far more elaborate in developing countries, including Nigeria, which poses threats to the existence of man and his environment. The dominant role of agriculture makes it obvious that even minor climate deteriorations can cause devastating socio-economic consequences. Policies to curb the climate change by reducing the consumption of fossil fuels like oil, gas or carbon compounds have significant economical impacts on the producers/suppliers of these fuels. Thus a unified political narrative that advances both agendas is needed, because their components of an environmental coin that needs to be addressed. The developed world should maintain a low-carbon growth & real commitment of 0.7% of gross national income, as aid to developing countries & renewable energy approach should be emphasized, hence global poverty combated.Keywords: climate change, greenhouse gases, Nigeria, poverty
Procedia PDF Downloads 3742162 Development of High-Efficiency Down-Conversion Fluoride Phosphors to Increase the Efficiency of Solar Panels
Authors: S. V. Kuznetsov, M. N. Mayakova, V. Yu. Proydakova, V. V. Pavlov, A. S. Nizamutdinov, O. A. Morozov, V. V. Voronov, P. P. Fedorov
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Increase in the share of electricity received by conversion of solar energy results in the reduction of the industrial impact on the environment from the use of the hydrocarbon energy sources. One way to increase said share is to improve the efficiency of solar energy conversion in silicon-based solar panels. Such efficiency increase can be achieved by transferring energy from sunlight-insensitive areas of work of silicon solar panels to the area of their photoresistivity. To achieve this goal, a transition to new luminescent materials with the high quantum yield of luminescence is necessary. Improvement in the quantum yield can be achieved by quantum cutting, which allows obtaining a quantum yield of down conversion of more than 150% due to the splitting of high-energy photons of the UV spectral range into lower-energy photons of the visible and near infrared spectral ranges. The goal of present work is to test approach of excitation through sensibilization of 4f-4f fluorescence of Yb3+ by various RE ions absorbing in UV and Vis spectral ranges. One of promising materials for quantum cutting luminophores are fluorides. In our investigation we have developed synthesis of nano- and submicron powders of calcium fluoride and strontium doped with rare-earth elements (Yb: Ce, Yb: Pr, Yb: Eu) of controlled dimensions and shape by co-precipitation from water solution technique. We have used Ca(NO3)2*4H2O, Sr(NO3)2, HF, NH4F as precursors. After initial solutions of nitrates were prepared they have been mixed with fluorine containing solution by dropwise manner. According to XRD data, the synthesis resulted in single phase samples with fluorite structure. By means of SEM measurements, we have confirmed spherical morphology and have determined sizes of particles (50-100 nm after synthesis and 150-300 nm after calcination). Temperature of calcination appeared to be 600°C. We have investigated the spectral-kinetic characteristics of above mentioned compounds. Here the diffuse reflection and laser induced fluorescence spectra of Yb3+ ions excited at around 4f-4f and 4f-5d transitions of Pr3+, Eu3+ and Ce3+ ions in the synthesized powders are reported. The investigation of down conversion luminescence capability of synthesized compounds included measurements of fluorescence decays and quantum yield of 2F5/2-2F7/2 fluorescence of Yb3+ ions as function of Yb3+ and sensitizer contents. An optimal chemical composition of CaF2-YbF3- LnF3 (Ln=Ce, Eu, Pr), SrF2-YbF3-LnF3 (Ln=Ce, Eu, Pr) micro- and nano- powders according to criteria of maximal IR fluorescence yield is proposed. We suppose that investigated materials are prospective in solar panels improvement applications. Work was supported by Russian Science Foundation grant #17-73- 20352.Keywords: solar cell, fluorides, down-conversion luminescence, maximum quantum yield
Procedia PDF Downloads 2722161 Physico-Chemical Properties of Silurian Hot Shale in Ahnet Basin, Algeria: Case Study Well ASS-1
Authors: Mohamed Mehdi Kadri
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The prediction of hot shale interval in Silurian formation in a well drilled vertically in Ahnet basin Is by logging Data (Resistivity, Gamma Ray, Sonic) with the calculation of total organic carbon (TOC) using ∆ log R Method. The aim of this paper is to present Physico-chemical Properties of Hot Shale using IR spectroscopy and gas chromatography-mass spectrometry analysis; this mixture of measurements, evaluation and characterization show that the hot shale interval located in the lower of Silurian, the molecules adsorbed at the surface of shale sheet are significantly different from petroleum hydrocarbons this result are also supported with gas-liquid chromatography showed that the study extract is a hydroxypropyl.Keywords: physic-chemical analysis, reservoirs characterization, sweet window evaluation, Silurian shale, Ahnet basin
Procedia PDF Downloads 992160 The Challenges and Opportunities Faced by Women in Geomatics Engineering: The Case of the SADC Region
Authors: Moreblessings Shoko
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Polymersomes are materials which are considered as artificial counterparts of natural vesicles. The nanotechnology of such smart nanovesicles is very useful to enhance the efficiency of many therapeutic and diagnostic drugs. Those compounds show a higher stability, flexibility, and mechanical strength to the membrane compared to natural liposomes. Also, they can be designed in detail, the permeability of the membrane can be controlled by different stimuli, and the surface can be functionalized with different biological molecules to facilitate monitoring and target. For this purpose, this study demonstrates the formation of multifunctional and pH sensitive polymersomes and their functionalization with different reactive groups or biomolecules inside and outside of polymersomes´ membrane providing by crossing the membrane and docking/undocking processes for biomedical applications. Overall, they are highly versatile and thus present new opportunities for the design of targeted and selective recognition systems, for example, in mimicking cell functions and in synthetic biology.Keywords: women, geomatics, challenges, capacity building
Procedia PDF Downloads 5742159 Physico-Chemical, GC-MS Analysis and Cold Saponification of Onion (Allium cepa L) Seed Oil
Authors: A. A Warra, S. Fatima
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The experimental investigation revealed that the hexane extract of onion seed oil has acid value, iodine value, peroxide value, saponification value, relative density and refractive index of 0.03±0.01 mgKOH/g, 129.80±0.21 gI2/100g, 3.00± 0.00 meq H2O2 203.00±0.71 mgKOH/g, 0.82±0.01and 1.44±0.00 respectively. The percentage yield was 50.28±0.01%. The colour of the oil was light green. We restricted our GC-MS spectra interpretation to compounds identification, particularly fatty acids and they are identified as palmitic acid, linolelaidic acid, oleic acid, stearic acid, behenic acid, linolenic acid and eicosatetraenoic acid. The pH , foam ability (cm³), total fatty matter, total alkali and percentage chloride of the onion oil soap were 11.03± 0.02, 75.13±0.15 (cm³), 36.66 ± 0.02 %, 0.92 ± 0.02% and 0.53 ± 0.15 % respectively. The texture was soft and the colour was lighter green. The results indicated that the hexane extract of the onion seed oil has potential for cosmetic industries.Keywords: onion seeds, soxhlet extraction, physicochemical, GC-MS, cold saponification
Procedia PDF Downloads 3162158 Simulation-Based Evaluation of Indoor Air Quality and Comfort Control in Non-Residential Buildings
Authors: Torsten Schwan, Rene Unger
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Simulation of thermal and electrical building performance more and more becomes part of an integrative planning process. Increasing requirements on energy efficiency, the integration of volatile renewable energy, smart control and storage management often cause tremendous challenges for building engineers and architects. This mainly affects commercial or non-residential buildings. Their energy consumption characteristics significantly distinguish from residential ones. This work focuses on the many-objective optimization problem indoor air quality and comfort, especially in non-residential buildings. Based on a brief description of intermediate dependencies between different requirements on indoor air treatment it extends existing Modelica-based building physics models with additional system states to adequately represent indoor air conditions. Interfaces to corresponding HVAC (heating, ventilation, and air conditioning) system and control models enable closed-loop analyzes of occupants' requirements and energy efficiency as well as profitableness aspects. A complex application scenario of a nearly-zero-energy school building shows advantages of presented evaluation process for engineers and architects. This way, clear identification of air quality requirements in individual rooms together with realistic model-based description of occupants' behavior helps to optimize HVAC system already in early design stages. Building planning processes can be highly improved and accelerated by increasing integration of advanced simulation methods. Those methods mainly provide suitable answers on engineers' and architects' questions regarding more exuberant and complex variety of suitable energy supply solutions.Keywords: indoor air quality, dynamic simulation, energy efficient control, non-residential buildings
Procedia PDF Downloads 2322157 The Effect of Alternative Organic Fertilizer and Chemical Fertilizer on Nitrogen and Yield of Peppermint (Mentha peperita)
Authors: Seyed Ali Mohammad, Modarres Sanavy, Hamed Keshavarz, Ali Mokhtassi-Bidgoli
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One of the biggest challenges for the current and future generations is to produce sufficient food for the world population with the existing limited available water resources. Peppermint is a specialty crop used for food and medicinal purposes. Its main component is menthol. It is used predominantly for oral hygiene, pharmaceuticals, and foods. Although drought stress is considered as a negative factor in agriculture, being responsible for severe yield losses; medicinal plants grown under semi-arid conditions usually produce higher concentrations of active substances than same species grown under moderate climates. Nitrogen (N) fertilizer management is central to the profitability and sustainability of forage crop production. Sub-optimal N supply will result in poor yields, and excess N application can lead to nitrate leaching and environmental pollution. In order to determine the response of peppermint to drought stress and different fertilizer treatments, a field experiment with peppermint was conducted in a sandy loam soil at a site of the Tarbiat Modares University, Agriculture Faculty, Tehran, Iran. The experiment used a complete randomized block design, with six rates of fertilizer strategies (F1: control, F2: Urea, F3: 75% urea + 25% vermicompost, F4: 50% urea + 50% vermicompost, F5: 25% urea + 75% vermicompost and F6: vermicompost) and three irrigation regime (S1: 45%, S2: 60% and S3: 75% FC) with three replication. The traits such as nitrogen, chlorophyll, carotenoids, anthocyanin, flavonoid and fresh biomass were studied. The results showed that the treatments had a significant effect on the studied traits as drought stress reduced photosynthetic pigment concentration. Also, drought stress reduced fresh yield of peppermint. Non stress condition had the greater amount of chlorophyll and fresh yield more than other irrigation treatments. The highest concentration of chlorophyll and the fresh biomass was obtained in F2 fertilizing treatments. Sever water stress (S1) produced decreased photosynthetic pigment content fresh yield of peppermint. Supply of N could improve photosynthetic capacity by enhancing photosynthetic pigment content. Perhaps application of vermicompost significantly improved the organic carbon, available N, P and K content in soil over urea fertilization alone. To get sustainable production of peppermint, application of vermicompost along with N through synthetic fertilizer is recommended for light textured sandy loam soils.Keywords: fresh yield, peppermint, synthetic nitrogen, vermicompost, water stress
Procedia PDF Downloads 2172156 Structural, Electronic and Optical Properties of LiₓNa1-ₓH for Hydrogen Storage
Authors: B. Bahloul
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This study investigates the structural, electronic, and optical properties of LiH and NaH compounds, as well as their ternary mixed crystals LiₓNa1-ₓH, adopting a face-centered cubic structure with space group Fm-3m (number 225). The structural and electronic characteristics are examined using density functional theory (DFT), while empirical methods, specifically the modified Moss relation, are employed for analyzing optical properties. The exchange-correlation potential is determined through the generalized gradient approximation (PBEsol-GGA) within the density functional theory (DFT) framework, utilizing the projected augmented wave pseudopotentials (PAW) approach. The Quantum Espresso code is employed for conducting these calculations. The calculated lattice parameters at equilibrium volume and the bulk modulus for x=0 and x=1 exhibit good agreement with existing literature data. Additionally, the LiₓNa1-ₓH alloys are identified as having a direct band gap.Keywords: DFT, structural, electronic, optical properties
Procedia PDF Downloads 71