Search results for: chemical passivation
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 4459

Search results for: chemical passivation

3679 Identification of Active Phytocomponents in the Ethyl Acetate Extract of Glycosmis pentaphylla Retz. DC by Using GC-MS

Authors: M. Sivakumar, D. Chamundeeswari

Abstract:

Glycosmis pentaphylla is one of the medicinally important plants belonging to the family Rutaceae, commonly known as “Anam or Panal” in Tamil. Traditionally, leaves are useful in fever, hepatopathy, eczema, skin disease, helminthiasis, wounds, and erysipelas. The fruits are sweet and are useful in vitiated conditions of vata, kapha, cough, and bronchitis. The roots are good for facial inflammations, rheumatism, jaundice, and anemia. The preliminary phytochemical investigations indicated the presence of alkaloids, terpenoids, flavonoids, tannins, sugar, glycoside, and phenolic compounds. In the present study, the root part of Glycosmis pentaphylla was used, and the root was collected from Western Ghats of South India. The root was sun/shade dried and pulverized to powder in a mechanical grinder. The powder was successively extracted with various solvents, and the ethyl acetate extract of Glycosmis pentaphylla has been subjected to the GC-MS analysis. Amongst the 46 chemical constituents identified from this plant, three major phytoconstituents were reported for the first time. Marmesin, a furanocumarin compound with the chemical structure 7H-Furo (3,2-G) (1)Benzopyran-7-one,2,3–dihydro–2 - (1-Hydroxy-1methylethyl)-(s) is one of the three compounds identified for the first time at the concentration of 11-60% in ethyl acetate extract of Glycosmis pentaphylla. Others include, Beta.-Fagarine (4.71%) and Paverine (13.08%).

Keywords: ethyl acetate extract, Glycosmis pentaphylla, GC-MS analysis, Phytochemicals

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3678 Chemical and Mineralogical Properties of Soils from an Arid Region of Misurata-Libya: Treated Wastewater Irrigation Impacts

Authors: Khalifa Alatresh, Mirac Aydin

Abstract:

This research explores the impacts of irrigation by treated wastewater (TWW) on the mineralogical and chemical attributes of sandy calcareous soils in the Southern region of Misurata. Soil samples obtained from three horizons (A, B, and C) of six TWW-irrigated pedons (29years) and six other pedons from nearby non-irrigated areas (dry-control). The results demonstrated that the TWW-irrigated pedons had significantly higher salinity (EC), sodium adsorption ratio (SAR), exchangeable sodium percentage (ESP), cation exchange capacity (CEC), available phosphor (AP), total nitrogen (TN), and organic matter (OM) relative to the control pedons. Nonetheless, all the values of interest (EC < 4000 µs/cm < SAR < 13, pH < 8.5 and ESP < 15) remained lower than the thresholds, showing no issues with sodicity or salinity. Irrigated pedons contained significantly higher amounts of total clay and showed an altered distribution of particle sizes and minerals identified (quartz, calcite, microcline, albite, anorthite, and dolomite) within the profile. The observed results included the occurrence of Margarite, Anorthite, Chabazite, and Tridymite minerals after the application of TWW in small quantities that are not enough to influence soil genesis and classification.0,51 cm.

Keywords: treated wastewater, sandy calcareous soils, soil mineralogy, and chemistry

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3677 Delineation of Oil– Polluted Sites in Ibeno LGA, Nigeria

Authors: Ime R. Udotong, Ofonime U. M. John, Justina I. R. Udotong

Abstract:

Ibeno, Nigeria hosts the operational base of Mobil Producing Nigeria Unlimited (MPNU), a subsidiary of ExxonMobil and the current highest oil and condensate producer in Nigeria. Besides MPNU, other multinational oil companies like Shell Petroleum Development Company Ltd, Elf Petroleum Nigeria Ltd and Nigerian Agip Energy, a subsidiary of ENI E&P operate onshore, on the continental shelf and deep offshore of the Atlantic Ocean in Ibeno, Nigeria, respectively. This study was designed to carry out the survey of the oil impacted sites in Ibeno, Nigeria. A combinations of electrical resistivity (ER), ground penetrating radar (GPR) and physico-chemical as well as microbiological characterization of soils and water samples from the area were carried out. Results obtained revealed that there have been hydrocarbon contaminations of this environment by past crude oil spills as observed from significant concentrations of THC, BTEX and heavy metal contents in the environment. Also, high resistivity values and GPR profiles clearly showing the distribution, thickness and lateral extent of hydrocarbon contamination as represented on the radargram reflector tones corroborates previous significant oil input. Contaminations were of varying degrees, ranging from slight to high, indicating levels of substantial attenuation of crude oil contamination over time. Hydrocarbon pollution of the study area was confirmed by the results of soil and water physico-chemical and microbiological analysis. The levels of THC contamination observed in this study are indicative of high levels of crude oil contamination. Moreover, the display of relatively lower resistivities of locations outside the impacted areas compared to resistivity values within the impacted areas, the 3-D Cartesian images of oil contaminant plume depicted by red, light brown and magenta for high, low and very low oil impacted areas, respectively as well as the high counts of hydrocarbonoclastic microorganisms in excess of 1% confirmed significant recent pollution of the study area.

Keywords: oil-polluted sites, physico-chemical analyses, microbiological characterization, geotechnical investigations, total hydrocarbon content

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3676 Polypyrrole as Bifunctional Materials for Advanced Li-S Batteries

Authors: Fang Li, Jiazhao Wang, Jianmin Ma

Abstract:

The practical application of Li-S batteries is hampered due to poor cycling stability caused by electrolyte-dissolved lithium polysulfides. Dual functionalities such as strong chemical adsorption stability and high conductivity are highly desired for an ideal host material for a sulfur-based cathode. Polypyrrole (PPy), as a conductive polymer, was widely studied as matrixes for sulfur cathode due to its high conductivity and strong chemical interaction with soluble polysulfides. Thus, a novel cathode structure consisting of a free-standing sulfur-polypyrrole cathode and a polypyrrole coated separator was designed for flexible Li-S batteries. The PPy materials show strong interaction with dissoluble polysulfides, which could suppress the shuttle effect and improve the cycling stability. In addition, the synthesized PPy film with a rough surface acts as a current collector, which improves the adhesion of sulfur materials and restrain the volume expansion, enhancing the structural stability during the cycling process. For further enhancing the cycling stability, a PPy coated separator was also applied, which could make polysulfides into the cathode side to alleviate the shuttle effect. Moreover, the PPy layer coated on commercial separator is much lighter than other reported interlayers. A soft-packaged flexible Li-S battery has been designed and fabricated for testing the practical application of the designed cathode and separator, which could power a device consisting of 24 light-emitting diode (LED) lights. Moreover, the soft-packaged flexible battery can still show relatively stable cycling performance after repeated bending, indicating the potential application in flexible batteries. A novel vapor phase deposition method was also applied to prepare uniform polypyrrole layer coated sulfur/graphene aerogel composite. The polypyrrole layer simultaneously acts as host and adsorbent for efficient suppression of polysulfides dissolution through strong chemical interaction. The density functional theory (DFT) calculations reveal that the polypyrrole could trap lithium polysulfides through stronger bonding energy. In addition, the deflation of sulfur/graphene hydrogel during the vapor phase deposition process enhances the contact of sulfur with matrixes, resulting in high sulfur utilization and good rate capability. As a result, the synthesized polypyrrole coated sulfur/graphene aerogel composite delivers a specific discharge capacity of 1167 mAh g⁻¹ and 409.1 mAh g⁻¹ at 0.2 C and 5 C respectively. The capacity can maintain at 698 mAh g⁻¹ at 0.5 C after 500 cycles, showing an ultra-slow decay rate of 0.03% per cycle.

Keywords: polypyrrole, strong chemical interaction, long-term stability, Li-S batteries

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3675 Surface Coatings of Boards Made from Alternative Materials

Authors: Stepan Hysek, Petra Gajdacova

Abstract:

In recent years, alternative materials, such as annual plants or recycled and waste materials are becoming more and more popular input material for the production of composite materials. They can be used for the production of insulation boards, construction boards or furniture boards. Surface finishing of those boards is essential for utilization in furniture. However, some difficulties could occur during coating of boards from alternative materials; physical and chemical differences from conventional particleboards need to be considered. From the physical aspects, surface soundness and surface roughness mainly determine the quality of the surface. Since surface layers of boards from alternative materials have often lower density, these characteristics could be deteriorated and thus the production process needs to be optimized. Also, chemical reactions of board’s material with coating could be undesirable. The objective of this study is to evaluate the parameters affecting the surface quality of boards made form alternative materials and to find possibilities of the coating of these boards. In this study, boards of particles from rapeseed stems were produced using a laboratory press. Surface soundness, as representatives of mechanical properties and surface roughness, as representative of physical properties, were measured on boards from rapeseed stems. Results clearly indicated that produced boards had lower surface quality than commercially produced particle boards from wood. Therefore, higher thickness of surface coating on rapeseed based boards is needed.

Keywords: coating, surface, annual plant, composites, particleboard

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3674 Effects of Collection Time on Chemical Composition of Leaf Essential Oils of Hoslundia opposita

Authors: O. E. Ogunjinmi, N. O. Olawore, L. A. Usman, S. O. Ogunjinmi

Abstract:

An essential oil is any concentrated, hydrophobic liquid containing volatile aroma compounds produced by plants. It has been established that several factors affect the component of the plants such as the texture of the soil, relative humidity, wind, and collection time. This study is aimed at investigating the effect of collection time on the chemical composition of this essential oil. Pulverized leaves (500 g) of Hoslundia opposite harvested in the morning (7 am) and afternoon (2 pm) of the same day were separately hydrodistilled using Clevenger apparatus to obtain the essential oils from the leaves. The leaf oils collected in the morning (7 am) and afternoon (2 pm) harvests yielded 0.54 and 0.65 %w/w respectively. Analysis of the leaf oil obtained in the morning, using gas chromatography (GC) and gas chromatography combined mass spectrometry (GC-MS) revealed the presence of twenty-three (23) compounds which made up 81.8% of the total oil while nineteen (19) compounds (93.2%) were identified in the afternoon leaf essential oil. The most abundant components of the leaf oil collected in the morning (7 am) harvest were p-cymene (28.7%), sabinene (7.1%) and 1,8-cineole (6.6%) Meanwhile the major components of leaf oil in the afternoon (2 pm) harvest were p-cymene (26.4%), thymol (15.3%), 1,8-cineole (15.0%) and g-terpinene (10.4%). The composition pattern of leaf oil obtained in the morning and afternoon harvests of Hoslundia opposite revealed significant differences in qualitative and quantitative.

Keywords: essential oil, Hoslundia opposita, para cymene, 1, 8-cineole

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3673 Superficial Metrology of Organometallic Chemical Vapour Deposited Undoped ZnO Thin Films on Stainless Steel and Soda-Lime Glass Substrates

Authors: Uchenna Sydney Mbamara, Bolu Olofinjana, Ezekiel Oladele B. Ajayi

Abstract:

Elaborate surface metrology of undoped ZnO thin films, deposited by organometallic chemical vapour deposition (OMCVD) technique at different precursor flow rates, was carried out. Dicarbomethyl-zinc precursor was used. The films were deposited on AISI304L steel and soda-lime glass substrates. Ultraviolet-visible-near-infrared (UV-Vis-NIR) spectroscopy showed that all the thin films were over 80% transparent, with an average bandgap of 3.39 eV, X-ray diffraction (XRD) results showed that the thin films were crystalline with a hexagonal structure, while Rutherford backscattering spectroscopy (RBS) results identified the elements present in each thin film as zinc and oxygen in the ratio of 1:1. Microscope and contactless profilometer results gave images with characteristic colours. The profilometer also gave the surface roughness data in both 2D and 3D. The asperity distribution of the thin film surfaces was Gaussian, while the average fractal dimension Da was in the range of 2.5 ≤ Da. The metrology proved the surfaces good for ‘touch electronics’ and coating mechanical parts for low friction.

Keywords: undoped ZnO, precursor flow rate, OMCVD, thin films, surface texture, tribology

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3672 Investigation of Effective Parameters on Water Quality of Iranian Rivers Using Hydrochemical and Statistical Methods

Authors: Maryam Sayadi, Rana Sedighpour, Hossein Rezaie

Abstract:

In this study, in order to evaluate water quality of Gamasiab and Gharehsoo rivers located in Kermanshah province, the information of a 5-year statistical period during the years 2014-2018 was used. To evaluate the hydrochemistry of water, first the type and hydrogeochemical facies of river water were determined using Stiff and Piper diagrams. Then, based on Gibbs diagram and combination diagrams, the factors controlling the chemical parameters of the two rivers were identified. Saturation indices were used to predict the possibility of dissolution and deposition of some minerals. Then, in order to classify water in different sections, fourteen water quality indicators for different uses along with WHO standard were used. Finally, factor analysis was used to determine the processes affecting the hydrochemistry of the two rivers. The results of this study showed that in both rivers, the predominant type and facies are bicarbonate of calcite. Also, the main factor in changing the chemical quality of water in both Gamasiab and Gharehsoo rivers is the water-rock reaction. According to the results of factor analysis in both rivers, two factors have the greatest impact on water quality in the region. Among the parameters of Gamasiab river in the first factor, HCO3-, Na+ and Cl-, respectively, had the highest factor loads, and in the second factor, SO42- and Mg2+ were selected as the main parameters. The parameters Ca2+, Cl- and Na have the highest factor loads in the first factor and in the second factor Mg2+ and SO42- have the highest factor loads in Gharehsoo river. The dissolution of carbonate formations due to their abundance and expansion in the two basins has a more significant effect on changing water chemistry. It has saturated the water of rivers with aragonite, calcite and dolomite. Due to the low contribution of the second factor in changing the chemical parameters, the water of both rivers is saturated with respect to evaporative minerals such as gypsum, halite and anhydrite in all stations. Based on Schoeller diagrams, Wilcox and other quality indicators in these two sections, the amount of main physicochemical parameters are in the desired range for drinking and agriculture. The results of Langelier, Ryznar, Larson-Skold and Puckorius indices showed that water is corrosive in industry.

Keywords: factor analysis, hydrochemical, saturation index, surface water quality

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3671 An Alternative Antimicrobial Approach to Fight Bacterial Pathogens from Phellinus linteus

Authors: S. Techaoei, K. Jarmkom, P. Eakwaropas, W. Khobjai

Abstract:

The objective of this research was focused on investigating in vitro antimicrobial activity of Phellinus linteus fruiting body extracts on Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus and Methicillin-resistant Staphylococcus aureus. Phellinus linteus fruiting body was extracted with ethanol and ethyl acetate and was vaporized. The disc diffusion assay was used to assess antimicrobial activity against tested bacterial strains. Primary screening of chemical profile of crude extract was determined by using thin layer chromatography. The positive control and the negative control were used as erythromycin and dimethyl sulfoxide, respectively. Initial screening of Phellinus linteus crude extract with the disc diffusion assay demonstrated that only ethanol had greater antimicrobial activity against Pseudomonas aeruginosa, Escherichia coli, Staphylococcus aureus and Methicillin-resistant Staphylococcus aureus. The MIC assay showed that the lower MIC was observed with 0.5 mg/ml of Pseudomonas aeruginosa and Methicillin-resistant Staphylococcus aureus and 0.25 mg/ml. of Escherichia coli and Staphylococcus aureus, respectively. TLC chemical profile of extract was represented at Rf ≈ 0.71-0.76.

Keywords: Staphylococcus aureus, Escherichia coli, Phellinus linteus, Methicillin-resistant Staphylococcus aureus, antimicrobial activity

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3670 Effect of Chemical Fertilizer on Plant Growth-Promoting Rhizobacteria in Wheat

Authors: Tessa E. Reid, Vanessa N. Kavamura, Maider Abadie, Adriana Torres-Ballesteros, Mark Pawlett, Ian M. Clark, Jim Harris, Tim Mauchline

Abstract:

The deleterious effect of chemical fertilizer on rhizobacterial diversity has been well documented using 16S rRNA gene amplicon sequencing and predictive metagenomics. Biofertilization is a cost-effective and sustainable alternative; improving strategies depends on isolating beneficial soil microorganisms. Although culturing is widespread in biofertilization, it is unknown whether the composition of cultured isolates closely mirrors native beneficial rhizobacterial populations. This study aimed to determine the relative abundance of culturable plant growth-promoting rhizobacteria (PGPR) isolates within total soil DNA and how potential PGPR populations respond to chemical fertilization in a commercial wheat variety. It was hypothesized that PGPR will be reduced in fertilized relative to unfertilized wheat. Triticum aestivum cv. Cadenza seeds were sown in a nutrient depleted agricultural soil in pots treated with and without nitrogen-phosphorous-potassium (NPK) fertilizer. Rhizosphere and rhizoplane samples were collected at flowering stage (10 weeks) and analyzed by culture-independent (amplicon sequence variance (ASV) analysis of total rhizobacterial DNA) and -dependent (isolation using growth media) techniques. Rhizosphere- and rhizoplane-derived microbiota culture collections were tested for plant growth-promoting traits using functional bioassays. In general, fertilizer addition decreased the proportion of nutrient-solubilizing bacteria (nitrate, phosphate, potassium, iron and, zinc) isolated from rhizocompartments in wheat, whereas salt tolerant bacteria were not affected. A PGPR database was created from isolate 16S rRNA gene sequences and searched against total soil DNA, revealing that 1.52% of total community ASVs were identified as culturable PGPR isolates. Bioassays identified a higher proportion of PGPR in non-fertilized samples (rhizosphere (49%) and rhizoplane (91%)) compared to fertilized samples (rhizosphere (21%) and rhizoplane (19%)) which constituted approximately 1.95% and 1.25% in non-fertilized and fertilized total community DNA, respectively. The analyses of 16S rRNA genes and deduced functional profiles provide an in-depth understanding of the responses of bacterial communities to fertilizer; this study suggests that rhizobacteria, which potentially benefit plants by mobilizing insoluble nutrients in soil, are reduced by chemical fertilizer addition. This knowledge will benefit the development of more targeted biofertilization strategies.

Keywords: bacteria, fertilizer, microbiome, rhizoplane, rhizosphere

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3669 The Mineralogy of Shales from the Pilbara and How Chemical Weathering Affects the Intact Strength

Authors: Arturo Maldonado

Abstract:

In the iron ore mining industry, the intact strength of rock units is defined using the uniaxial compressive strength (UCS). This parameter is very important for the classification of shale materials, allowing the split between rock and cohesive soils based on the magnitude of UCS. For this research, it is assumed that UCS less than or equal to 1 MPa is representative of soils. Several researchers have anticipated that the magnitude of UCS reduces with weathering progression, also since UCS is a directional property, its magnitude depends upon the rock fabric orientation. Thus, the paper presents how the UCS of shales is affected by both weathering grade and bedding orientation. The mineralogy of shales has been defined using Hyper-spectral and chemical assays to define the mineral constituents of shale and other non-shale materials. Geological classification tools have been used to define distinct lithological types, and in this manner, the author uses mineralogical datasets to recognize and isolate shales from other rock types and develop tertiary plots for fresh and weathered shales. The mineralogical classification of shales has reduced the contamination of lithology types and facilitated the study of the physical factors affecting the intact strength of shales, like anisotropic strength due to bedding orientation. The analysis of mineralogical characteristics of shales is perhaps the most important contribution of this paper to other researchers who may wish to explore similar methods.

Keywords: rock mechanics, mineralogy, shales, weathering, anisotropy

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3668 Thermal Decomposition Behaviors of Hexafluoroethane (C2F6) Using Zeolite/Calcium Oxide Mixtures

Authors: Kazunori Takai, Weng Kaiwei, Sadao Araki, Hideki Yamamoto

Abstract:

HFC and PFC gases have been commonly and widely used as refrigerant of air conditioner and as etching agent of semiconductor manufacturing process, because of their higher heat of vaporization and chemical stability. On the other hand, HFCs and PFCs gases have the high global warming effect on the earth. Therefore, we have to be decomposed these gases emitted from chemical apparatus like as refrigerator. Until now, disposal of these gases were carried out by using combustion method like as Rotary kiln treatment mainly. However, this treatment needs extremely high temperature over 1000 °C. In the recent year, in order to reduce the energy consumption, a hydrolytic decomposition method using catalyst and plasma decomposition treatment have been attracted much attention as a new disposal treatment. However, the decomposition of fluorine-containing gases under the wet condition is not able to avoid the generation of hydrofluoric acid. Hydrofluoric acid is corrosive gas and it deteriorates catalysts in the decomposition process. Moreover, an additional process for the neutralization of hydrofluoric acid is also indispensable. In this study, the decomposition of C2F6 using zeolite and zeolite/CaO mixture as reactant was evaluated in the dry condition at 923 K. The effect of the chemical structure of zeolite on the decomposition reaction was confirmed by using H-Y, H-Beta, H-MOR and H-ZSM-5. The formation of CaF2 in zeolite/CaO mixtures after the decomposition reaction was confirmed by XRD measurements. The decomposition of C2F6 using zeolite as reactant showed the closely similar behaviors regardless the type of zeolite (MOR, Y, ZSM-5, Beta type). There was no difference of XRD patterns of each zeolite before and after reaction. On the other hand, the difference in the C2F6 decomposition for each zeolite/CaO mixtures was observed. These results suggested that the rate-determining process for the C2F6 decomposition on zeolite alone is the removal of fluorine from reactive site. In other words, the C2F6 decomposition for the zeolite/CaO improved compared with that for the zeolite alone by the removal of the fluorite from reactive site. HMOR/CaO showed 100% of the decomposition for 3.5 h and significantly improved from zeolite alone. On the other hand, Y type zeolite showed no improvement, that is, the almost same value of Y type zeolite alone. The descending order of C2F6 decomposition was MOR, ZSM-5, beta and Y type zeolite. This order is similar to the acid strength characterized by NH3-TPD. Hence, it is considered that the C-F bond cleavage is closely related to the acid strength.

Keywords: hexafluoroethane, zeolite, calcium oxide, decomposition

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3667 Characterization of the Physicochemical Properties of Raw and Calcined Kaolinitic Clays Using Analytical Techniques

Authors: Alireza Khaloo, Asghar Gholizadeh-Vayghan

Abstract:

The present work focuses on the characterization of the physicochemical properties of kaolinitic clays in both raw and calcined (i.e., dehydroxylated) states. The properties investigated included the dehydroxylation temperature, chemical composition and crystalline phases, band types, kaolinite content, vitreous phase, and reactive and unreactive silica and alumina. The thermogravimetric analysis, X-ray diffractometry and infrared spectroscopy results suggest that full dehydroxylation takes place at 639°C, converting kaolinite to reactive metakaolinite (Si₂Al₂O₇). Application of higher temperatures up to 800 °C leads to complete decarbonation of the calcite phase, and the kaolinite converts to mullite at temperatures exceeding 957 °C. Calcination at 639°C was found to cause a 50% increase in the vitreous content of kaolin. Statistically meaningful increases in the reactivity of silica, alumina, calcite and sodium carbonate in kaolin were detected as a result of such thermal treatment. Such increases were found to be 11%, 47%, 240% and 10%, respectively. The ferrite phase, however, showed a 36% decline in reactivity. The proposed approach can be used as an analytical method to determine the viability of the source of kaolinite and proper physical and chemical modifications needed to enhance its suitability for geopolymer production.

Keywords: physicochemical properties, dehydroxylation, kaolinitic clays, kaolinite content, vitreous phase, reactivity

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3666 Contribution to the Study of Some Phytochemicals and Biological Aspects of Artemisia absinthium L

Authors: Sihem Benmimoune, Abdelbaki Lemgharbi, Ahmed Ait Yahia, Abdelkrim Kameli

Abstract:

Our study is based on chemical and phytochemical characterization of Artemisia absinthium L and in vitro tests to demonstrate the biological activities of essential oil and natural extract. A qualitative and quantitative comparison of the essential oil extracted by two extraction procedures was performed by analysis of CG/SM and the yield calculation. The method of hydrodistillation has a chemical composition and provides oil content than the best training water vapor. These oils are composed mainly of thujone followed chamazulene and ρ-cymene. The antimicrobial activity of wormwood oil was tested in vitro by two methods (agar diffusion and microdilution) on four plant pathogenic fungi (Aspergillus sp, Botrytis cinerea, Fusarium culmorum and Helminthosporium sp). The study of the antifungal effect showed that this oil has an inhibitory effect counterpart the microorganisms tested in particular the strain Botrytis cinerea. Otherwise, this activity depends on the nature of the oil and the germ itself. The antioxidant activity in vitro was studied with the DPPH method. The activity test shows that the oil and extract of Artemisia absinthium have a very low antioxidant capacity compared to the antioxidants used as a reference. The extract has a potentially high antiradical power not from its oil. The quantitative determinations of phenolic compounds by the Folin-Ciocalteu revealed that absinthe is low in total polyphenols and tannins.

Keywords: artemisia absinthium, biological activities, essential oil, extraction processes

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3665 Logic Programming and Artificial Neural Networks in Pharmacological Screening of Schinus Essential Oils

Authors: José Neves, M. Rosário Martins, Fátima Candeias, Diana Ferreira, Sílvia Arantes, Júlio Cruz-Morais, Guida Gomes, Joaquim Macedo, António Abelha, Henrique Vicente

Abstract:

Some plants of genus Schinus have been used in the folk medicine as topical antiseptic, digestive, purgative, diuretic, analgesic or antidepressant, and also for respiratory and urinary infections. Chemical composition of essential oils of S. molle and S. terebinthifolius had been evaluated and presented high variability according with the part of the plant studied and with the geographic and climatic regions. The pharmacological properties, namely antimicrobial, anti-tumoural and anti-inflammatory activities are conditioned by chemical composition of essential oils. Taking into account the difficulty to infer the pharmacological properties of Schinus essential oils without hard experimental approach, this work will focus on the development of a decision support system, in terms of its knowledge representation and reasoning procedures, under a formal framework based on Logic Programming, complemented with an approach to computing centered on Artificial Neural Networks and the respective Degree-of-Confidence that one has on such an occurrence.

Keywords: artificial neuronal networks, essential oils, knowledge representation and reasoning, logic programming, Schinus molle L., Schinus terebinthifolius Raddi

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3664 Treatment of Poultry Slaughterhouse Wastewater by Mesophilic Static Granular Bed Reactor (SGBR) Coupled with UF Membrane

Authors: Moses Basitere, Marshal Sherene Sheldon, Seteno Karabo Obed Ntwampe, Debbie Dejager

Abstract:

In South Africa, Poultry slaughterhouses consume largest amount of freshwater and discharges high strength wastewater, which can be treated successfully at low cost using anaerobic digesters. In this study, the performance of bench-scale mesophilic Static Granular Bed Reactor (SGBR) containing fully anaerobic granules coupled with ultra-filtration (UF) membrane as a post-treatment for poultry slaughterhouse wastewater was investigated. The poultry slaughterhouse was characterized by chemical oxygen demand (COD) range between 2000 and 6000 mg/l, average biological oxygen demand (BOD) of 2375 mg/l and average fats, oil and grease (FOG) of 554 mg/l. A continuous SGBR anaerobic reactor was operated for 6 weeks at different hydraulic retention time (HRT) and an Organic loading rate. The results showed an average COD removal was greater than 90% for both the SGBR anaerobic digester and ultrafiltration membrane. The total suspended solids and fats oil and grease (FOG) removal was greater than 95%. The SGBR reactor coupled with UF membrane showed a greater potential to treat poultry slaughterhouse wastewater.

Keywords: chemical oxygen demand, poultry slaughterhouse wastewater, static granular bed reactor, ultrafiltration, wastewater

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3663 Influence of the Molecular Architecture of a Polycarboxylate-Based Superplasticizer on the Rheological and Physicomechanical Properties of Cement Pastes

Authors: Alya Harichane, Abderraouf Achour, Abdelbaki Benmounah

Abstract:

The main difficulty encountered in the formulation of high-performance concrete (HPC) consists in choosing the most efficient cement-superplasticizer pair allowing to obtain maximum water reduction, good workability of the concrete in the fresh state, and very good mechanical resistance in the hardened state. The aim of this work is to test the efficiency of three polycarboxylate ether-based superplasticizers (PCE) marketed in Algeria with CEMI 52.5 R cement and to study the effect of chemical structure of PCE on zeta potential, rheological and mechanical properties of cement pastes. The property of the polymers in cement was tested by a Malvern Zetasizer 2000 apparatus and VT 550 viscometer. Results showed that the zeta potential and its rheological properties are related to the molecular weight and the density carboxylic of PCE. The PCE with a moderate molecular weight and the highest carboxylic groups had the best dispersion (high value of zeta potential) and lowest viscosity. The effect of the chemical structure of PCEs on mechanical properties is evaluated by the formulation of cement mortar with these PCEs. The result shows that there is a correlation between the zeta potential of polymer and the compressive strength of cement paste.

Keywords: molecular weight, polycarboxylate-ether superplasticizer, rheology, zeta potential

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3662 Comparative Performance of Retting Methods on Quality Jute Fibre Production and Water Pollution for Environmental Safety

Authors: A. K. M. Zakir Hossain, Faruk-Ul Islam, Muhammad Alamgir Chowdhury, Kazi Morshed Alam, Md. Rashidul Islam, Muhammad Humayun Kabir, Noshin Ara Tunazzina, Taufiqur Rahman, Md. Ashik Mia, Ashaduzzaman Sagar

Abstract:

The jute retting process is one of the key factors for the excellent jute fibre production as well as maintaining water quality. The traditional method of jute retting is time-consuming and hampers the fish cultivation by polluting the water body. Therefore, a low cost, time-saving, environment-friendly, and improved technique is essential for jute retting to overcome this problem. Thus the study was focused to compare the extent of water pollution and fibre quality of two retting systems, i.e., traditional retting practices over-improved retting method (macha retting) by assessing different physico-chemical and microbiological properties of water and fibre quality parameters. Water samples were collected from the top and bottom of the retting place at the early, mid, and final stages of retting from four districts of Bangladesh viz., Gaibandha, Kurigram, Lalmonirhat, and Rangpur. Different physico-chemical parameters of water samples viz., pH, dissolved oxygen (DO), conductivity (CD), total dissolved solids (TDS), hardness, calcium, magnesium, carbonate, bicarbonate, chloride, phosphorus and sulphur content were measured. Irrespective of locations, the DO of the final stage retting water samples was very low as compared to the mid and early stage, and the DO of traditional jute retting method was significantly lower than the improved macha method. The pH of the water samples was slightly more acidic in the traditional retting method than that of the improved macha method. Other physico-chemical parameters of the water sample were found higher in the traditional method over-improved macha retting in all the stages of retting. Bacterial species were isolated from the collected water samples following the dilution plate technique. Microbiological results revealed that water samples of improved macha method contained more bacterial species that are supposed to involve in jute retting as compared to water samples of the traditional retting method. The bacterial species were then identified by the sequencing of 16SrDNA. Most of the bacterial species identified belong to the genera Pseudomonas, Bacillus, Pectobacterium, and Stenotrophomonas. In addition, the tensile strength of the jute fibre was tested, and the results revealed that the improved macha method showed higher mechanical strength than the traditional method in most of the locations. The overall results indicate that the water and fibre quality were found better in the improved macha retting method than the traditional method. Therefore, a time-saving and cost-friendly improved macha retting method can be widely adopted for the jute retting process to get the quality jute fiber and to keep the environment clean and safe.

Keywords: jute retting methods, physico-chemical parameters, retting microbes, tensile strength, water quality

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3661 Preparation and Characterizations of Hydroxyapatite-Sodium Alginate Nanocomposites for Biomedical Applications

Authors: Friday Godwin Okibe, Christian Chinweuba Onoyima, Edith Bolanle Agbaji, Victor Olatunji Ajibola

Abstract:

Polymer-inorganic nanocomposites are presently impacting diverse areas, specifically in biomedical sciences. In this research, hydroxyapatite-sodium alginate has been prepared, and characterized, with emphasis on the influence of sodium alginate on its characteristics. In situ wet chemical precipitation method was used in the preparation. The prepared nanocomposite was characterized with Fourier Transform Infrared spectroscopy (FTIR), Scanning Electron Microscopy (SEM), with image analysis, and X-Ray Diffraction (XRD). The FTIR study shows peaks characteristics of hydroxyapatite and confirmed formation of the nanocomposite via chemical interaction between sodium alginate and hydroxyapatite. Image analysis shows the nanocomposites to be of irregular morphologies which did not show significant change with increasing sodium alginate addition, while particle size decreased with increase in sodium alginate addition (359.46 nm to 109.98 nm). From the XRD data, both the crystallite size and degree of crystallinity also decreased with increasing sodium alginate composition (32.36 nm to 9.47 nm and 72.87% to 1.82% respectively), while the specific surface area and microstrain increased with increasing sodium alginate composition (0.0041 to 0.0139 and 58.99 m²/g to 201.58 m²/g respectively). The results show that the formulation with 50%wt of sodium alginate (HASA-50%wt), possess exceptional characteristics for biomedical applications such as drug delivery.

Keywords: nanocomposite, sodium alginate, hydroxyapatite, biomedical, FTIR, XRD, SEM

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3660 Physico-Chemical Quality Study of Geothermal Waters of the Region DjéRid-Tunisia

Authors: Anis Eloud, Mohamed Ben Amor

Abstract:

Tunisia is a semi-arid country on ¾ of its territory. It is characterized by the scarcity of water resources and accentuated by climate variability. The potential water resources are estimated at 4.6 million m3 / year, of which 2.7 million m3 / year represent surface water and 1.9 million m3 / year feed all the layers that make up the renewable groundwater resources. Water available in Tunisia easily exceed health or agricultural salinity standards. Barely 50% of water resources are less than 1.5 g / l divided at 72% of surface water salinity, 20% of deep groundwater and only 8% in groundwater levels. Southern Tunisia has the largest web "of water in the country, these waters are characterized by a relatively high salinity may exceed 4 gl-1. This is the "root of many problems encountered during their operation. In the region of Djérid, Albian wells are numerous. These wells debit a geothermal water with an average flow of 390 L / s. This water is characterized by a relatively high salinity and temperature of which is around 65 ° C at the source. Which promotes the formation of limescale deposits within the water supply pipe and the cooling loss thereby increasing the load in direct relation with enormous expense and circuits to replace these lines when completely plugged. The present work is a study of geothermal water quality of the region Djérid from physico-chemical analyzes.

Keywords: water quality, salinity, geothermal, supply pipe

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3659 Experimental and Theoretical Mass Transfer Studies of Pure Carbondioxide Absorption in Sodium Hydroxide in Millichannels

Authors: A. Durgadevi, S. Pushpavanam

Abstract:

For the past several decades, CO2 levels have been dramatically increasing in the atmosphere due to the man-made emissions such as fossil fuel-fired power plants. With the increase in CO2 emissions, CO2 concentration in the atmosphere has increased resulting in global warming. This shows the need to study different ways to capture the emitted CO2 directly from the exhausts of power plants or atmosphere. There are several ways to remove CO2, such as absorption into a liquid solvent, adsorption into a solid, cryogenic separation, permeation through membranes and photochemical conversion. In most industries, the absorption of CO2 in chemical solvents (in absorption towers) is used for CO2 capture. In these towers, the mass transfer along with chemical reactions take place between the gas and liquid phase. This helps in the separation of CO2 from other gases. It is important to understand these processes in detail. These flow patterns are difficult to maintain in large scale industrial absorbers. So to get accurate information controlled gas-liquid absorption experiments are carried out in milli-channels in this work under controlled atmosphere. The absorption experiments of CO2 in varying concentrations of sodium hydroxide solution are carried out in T-junction glass milli-channels with a circular cross section (inner diameter of 2mm). The gas and liquid flow rates are controlled by a mass flow controller (MFC) and a Harvard syringe pump respectively. The slug flow in the channel is recorded using a camera and the videos are analysed. The gas slug of pure CO2 is found to decrease in size along the length of the channel due to absorption of gas in the liquid. This is also captured with the model developed and the mass transfer characteristics are studied. The pressure drop across the channel is determined by sum of the pressure drops from the gas slugs and the liquid plugs. A dimensionless correlation for the mass transfer coefficient is developed in terms of Sherwood number and compared with the existing correlations in the literature. They are found to be in close agreement with each other. In this case, due to the presence of chemical reaction, the enhancement of mass transfer is obtained. This is quantified with the help of an enhancement factor.

Keywords: absorption, enhancement factor, mass transfer coefficient, Sherwood number

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3658 Physical, Chemical and Environmental Properties of Natural and Construction/Demolition Recycled Aggregates

Authors: Débora C. Mendes, Matthias Eckert, Cláudia S. Moço, Hélio Martins, Jean-Pierre P. Gonçalves, Miguel Oliveira, José P. Da Silva

Abstract:

Uncontrolled disposal of construction and demolition waste (C & DW) in embankments in the periphery of cities causes both environmental and social problems, namely erosion, deforestation, water contamination and human conflicts. One of the milestones of EU Horizon 2020 Programme is the management of waste as a resource. To achieve this purpose for C & DW, a detailed analysis of the properties of these materials should be done. In this work we report the physical, chemical and environmental properties of C & DW aggregates from 25 different origins. The results are compared with those of common natural aggregates used in construction. Assays were performed according to European Standards. Additional analysis of heavy metals and organic compounds such as polycyclic aromatic hydrocarbons (PAHs) and polychlorinated biphenyls (PCBs), were performed to evaluate their environmental impact. Finally, properties of concrete prepared with C & DW aggregates are also reported. Physical analyses of C & DW aggregates indicated lower quality properties than natural aggregates, particularly for concrete preparation and unbound layers of road pavements. Chemical properties showed that most samples (80%) meet the values required by European regulations for concrete and unbound layers of road pavements. Analyses of heavy metals Cd, Cr, Cu, Pb, Ni, Mo and Zn in the C&DW leachates showed levels below the limits established by the Council Decision of 19 December 2002. Identification and quantification of PCBs and PAHs indicated that few samples shows the presence of these compounds. The measured levels of PCBs and PAHs are also below the limits. Other compounds identified in the C&DW leachates include phthalates and diphenylmethanol. In conclusion, the characterized C&DW aggregates show lower quality properties than natural aggregates but most samples showed to be environmentally safe. A continuous monitoring of the presence of heavy metals and organic compounds should be made to trial safe C&DW aggregates. C&DW aggregates provide a good economic and environmental alternative to natural aggregates.

Keywords: concrete preparation, construction and demolition waste, heavy metals, organic pollutants

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3657 Tungsten-Based Powders Produced in Plasma Systems

Authors: Andrey V. Samokhin, Nikolay V. Alekseev, Mikhail A. Sinaiskii

Abstract:

The report presents the results of R&D of plasma-chemical production of W, W-Cu, W-Ni-Fe nanopowders as well as spherical micropowders of these compounds for their use in modern 3D printing technologies. Plasma-chemical synthesis of nanopowdersis based on the reduction of tungsten oxide compounds powders in a stream of hydrogen-containing low-temperature thermal plasma generated in an electric arc plasma torch. The synthesis of W-Cu and W-Ni-Fe nanocompositesiscarried out using the reduction of a mixture of the metal oxides. Using the synthesized tungsten-based nanocomposites powders, spherical composite micropowders with a submicron structure canbe manufactured by spray dryinggranulation of nanopowder suspension and subsequent densification and spheroidization of granules by melting in a low-temperature thermal plasma flow. The DC arc plasma systems are usedfor the synthesis of nanopowdersas well as for the spheroidization of microgranuls. Plasma systems have a capacity of up to 1 kg/h for nanopowder and up to 5 kg/h for spheroidized powder. All synthesized nanopowders consist of aggregated particles with sizes less than 100 nm, and nanoparticles of W-Cu and W-Ni-Fe composites have core (W) –shell (Cu or Ni-Fe) structures. The resulting dense spherical microparticles with a size of 20-60 microns have a submicron structure with a uniform distribution of metals over the particle volume. The produced tungsten-based nano- and spherical micropowderscan be used to develop new materials and manufacture products using advanced modern technologies.

Keywords: plasma, powders, production, tungsten-based

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3656 Investigation of Dissolution in Diammonium Hydrogen Phosphate Solutions of Gypsum

Authors: Turan Çalban, Nursel Keskin, Sabri Çolak, Soner Kuşlu

Abstract:

Gypsum (CaSO4.2H2O) is a mineral that is found in large quantities in the Turkey and in the World. The dissolution of this mineral in the diammonium hydrogen phosphate solutions has not been studied so far. Investigation of the dissolution and dissolution kinetics gypsum in diammonium hydrogen phosphate solutions will be useful for evaluating of solid wastes containing gypsum. In this study, parameters such as diammonium hydrogen phosphate concentration, temperature and stirring speed affecting on the dissolution rate of the gypsum in diammonium hydrogen phosphate solutions were investigated. In experimental studies have researched effectiveness of the selected parameters. The dissolution of gypsum were examined in two parts at low and high temperatures. The experimental results were successfully correlated by linear regression using Statistica program. Dissolution curves were evaluated shrinking core models for solid-fluid systems. The activation energy was found to be 34.58 kJ/mol and 44.45 kJ/mol for the low and the high temperatures. The dissolution of gypsum was controlled by chemical reaction both low temperatures and high temperatures. Reaction rate expressions of dissolution of gypsum at the low temperatures and the high temperatures controlled by chemical reaction are as follows, respectively. = k1.e-5159.5/T.t = k2.e-5346.8/T.t Where k1 and k2 are constants depending on the diammonium hydrogen phosphate solution concentration, the solid/liquid ratio, the stirring speed and the particle size.

Keywords: diammonium hydrogen phosphate, dissolution kinetics, gypsum, kinetics.

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3655 A Combination of Filtration and Coagulation Processes for Tannery Effluent Treatment

Authors: M. G. Mostafa, Manjushree Chowdhury, Tapan Kumar Biswas, , Ananda Kumar Saha

Abstract:

This study focused on effluents characterization and treatment process to reduce of toxicity from tannery effluents. Tanning industry is one of the oldest industries in the world. It is typically characterized as pollutants generated industries which produce wide varieties of high strength toxic chemicals. The study was conducted during the year 2008 to 2009 and the tannery effluents were collected three times in a year from the outlet of some selected leather industries located in Hagaribagh industrial zone Dhaka, Bangladesh. The analysis results of the raw effluents reveal that the effluents were yellowish-brown color, having basic pH, very high value of BOD5¬¬, COD, TDS, TSS, TS, and high concentrations of Cr, Na, SO42-, Cl- and other organic and inorganic constituents. The tannery effluents were treated with various doses of FeCl3 after settling and a subsequent filtration through sand-stone. The study observed that coagulant (FeCl3) 150 mg/L dose around neutral pH showed the best removal efficiency for major physico-chemical parameters. The analysis results of illustrate that the most of the physical and chemical parameters were found well below the prescribed permissible limits for effluent discharged. The study suggests that tannery effluents could be treated by a combined process consisting of settling, filtering and coagulating with FeCl3.

Keywords: characterization, effluent, tannery, treatment

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3654 E-Tongue Based on Metallo-Porphyrins for Histamine Evaluation

Authors: A. M. Iordache, S. M. Iordache, V. Barna, M. Elisa, I. C. Vasiliu, C. R. Stefan, I. Chilibon, I. Stamatin, S. Caramizoiu, C. E. A. Grigorescu

Abstract:

The general objective of the presentation is the development of an e-tongue like sensor based on modified screen printed electrode (SPE) structures with a receptor part made of porphyrins/metalloporphyrins chemically bound to graphene (the sensitive assembly) to act as antennas and “capture” the histamine molecules. Using a single, ultra-sensitive electrochemical sensor, we measured the concentration of histamine, a compound which is strongly connected to the level of freshness in foods (the caution level of histamine is 50 ppm, whereas the maximum accepted levels range from 200 ppm to 500 ppm). Our approach for the chemical immobilization of the porphyrins onto the surface of the graphenes was via substitution reaction: a solution of graphene in SOCl2 was heated to 800C for 6 hours. Upon cooling, the metallo-porphyrins were added and ultrasonicated for 4 hours. The solution was then allowed to cool to room temperature and then centrifuged in order to separate the deposit. The sensitive assembly was drop casted onto the carbon SPE and cyclic voltammetry was performed in the presence of histamine. The reaction is quasi-reversible and the sensor showed an oxidation potential for histamine at 600 mV. The results indicate a linear dependence of concentration of histamine as function of intensity. The results are reproducible; however the chemical stability of the sensitive assembly is low.

Keywords: histamine, cyclic voltammetry, metallo-porphyrin, food freshness

Procedia PDF Downloads 129
3653 Development and Characterization of Wheat Bread with Lupin Flour

Authors: Paula M. R. Correia, Marta Gonzaga, Luis M. Batista, Luísa Beirão-Costa, Raquel F. P. Guiné

Abstract:

The purpose of the present work was to develop an innovative food product with good textural and sensorial characteristics. The product, a new type of bread, was prepared with wheat (90%) and lupin (10%) flours, without the addition of any conservatives. Several experiences were also done to find the most appropriate proportion of lupin flour. The optimized product was characterized considering the rheological, physical-chemical and sensorial properties. The water absorption of wheat flour with 10% of lupin was higher than that of the normal wheat flours, and Wheat Ceres flour presented the lower value, with lower dough development time and high stability time. The breads presented low moisture but a considerable water activity. The density of bread decreased with the introduction of lupin flour. The breads were quite white, and during storage the colour parameters decreased. The lupin flour clearly increased the number of alveolus, but the total area increased significantly just for the Wheat Cerealis bread. The addition of lupin flour increased the hardness and chewiness of breads, but the elasticity did not vary significantly. Lupin bread was sensorially similar to wheat bread produced with WCerealis flour, and the main differences are the crust rugosity, colour and alveolus characteristics.

Keywords: Lupin flour, physical-chemical properties, sensorial analysis, wheat flour

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3652 Geochemical Study of Claystone from Nunukan Island, North Kalimantan of Indonesia

Authors: Mutiara Effendi

Abstract:

Nunukan Island is located on North Kalimantan of Indonesia. The region is one of Indonesia’s cross-border with Malaysia. In conjunction with its strategic geographic location, its potential as the new oil and gas resources has brought many researchers to do their studies here. The research area consists of claystone which criss-crossed with quarts sandstone. There are also rocks claystone-grained which are the weathering product of basaltic volcanic rocks. In some places, there are argillic clays which are the hydrothermal-altered product of Sei Apok ancient volcano. Geochemical study was established to learn the origin of the claystones, whether it came from weathering, hydrothermal alteration, or both. The samples used in this research are fresh rock, weathering rocks, hydrothermally-altered rock, and claystones. Chemical compositions of each sample were determined and their relations was studied. The studies encompass major and minor elements analysis using X-Ray Fluoresence (XRF) method and trace elements analysis, specifically rare earth elements, using Inductively Coupled Plasma-Mass Spectrometry (ICP-MS) method. The results were plotted on certain graphics to learn about the trend and the relations of each sample and element. Any changes in chemical compositions, like increase and decrease of elements or species, was analysed to learn about geological phenomenon that happens during the formation of claystones. The result of this study shows that claystones of Nunukan Island have relation with volcanic rocks of its surrounding area. Its chemical composition profile corresponds to weathering product of volcanic rocks rather than hydrothermally-altered product. The general profile also resembles claystone minerals of illite or montmorillonite, especially in the existence of aluminum, iron, potassium, and magnesium. Both minerals are formed in basic condition and commonly happen to shales. It is consistent with the fact that claystone was found mixing with shales and silt to clay grained mudstones in field exploration. Even though the general profile is much alike, the amount of each elements is not precisely the same as theoretically claystone mineral compositions because the mineral have not formed completely yet.

Keywords: claystone, geochemistry, ICP-MS, XRF

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3651 Growth of Multi-Layered Graphene Using Organic Solvent-PMMA Film as the Carbon Source under Low Temperature Conditions

Authors: Alaa Y. Ali, Natalie P. Holmes, John Holdsworth, Warwick Belcher, Paul Dastoor, Xiaojing Zhou

Abstract:

Multi-layered graphene has been produced under low temperature chemical vapour deposition (CVD) growth conditions by utilizing an organic solvent and polymer film source. Poly(methylmethacrylate) (PMMA) was dissolved in chlorobenzene solvent and used as a drop-cast film carbon source on a quartz slide. A source temperature (Tsource) of 180 °C provided sufficient carbon to grow graphene, as identified by Raman spectroscopy, on clean copper foil catalytic surfaces.  Systematic variation of hydrogen gas (H2) flow rate from 25 standard cubic centimeters per minute (sccm) to 100 sccm and CVD temperature (Tgrowth) from 400 to 800 °C, yielded graphene films of varying quality as characterized by Raman spectroscopy. The optimal graphene growth parameters were found to occur with a hydrogen flow rate of 75 sccm sweeping the 180 °C source carbon past the Cu foil at 600 °C for 1 min. The deposition at 600 °C with a H2 flow rate of 75 sccm yielded a 2D band peak with ~53.4 cm-1 FWHM and a relative intensity ratio of the G to 2D bands (IG/I2D) of 0.21. This recipe fabricated a few layers of good quality graphene.

Keywords: graphene, chemical vapor deposition, carbon source, low temperature growth

Procedia PDF Downloads 148
3650 Quantum Chemical Calculations on Molecular Structure, Spectroscopy and Non-Linear Optical Properties of Some Chalcone Derivatives

Authors: Archana Gupta, Rajesh Kumar

Abstract:

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

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