Search results for: nitrogen plasma
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2008

Search results for: nitrogen plasma

838 Molecular Profiling of an Oleaginous Trebouxiophycean Alga Parachlorella kessleri Subjected to Nutrient Deprivation

Authors: Pannaga Pavan Jutur

Abstract:

Parachlorella kessleri, a marine unicellular green alga belonging to class Trebouxiophyceae, accumulates large amounts of oil, i.e., lipids under nutrient-deprived (-N, -P, and -S) conditions. Understanding their metabolic imprints is important for elucidating the physiological mechanisms of lipid accumulations in this microalga subjected to nutrient deprivation. Metabolic and lipidomic profiles were obtained respectively using gas chromatography-mass spectrometry (GC-MS) of P. kessleri under nutrient starvation (-N, -P and -S) conditions. Relative quantities of more than 100 metabolites were systematically compared in all these three starvation conditions. Our results demonstrate that in lipid metabolism, the quantities of neutral lipids increased significantly followed by the decrease in other metabolites involved in photosynthesis, nitrogen assimilation, etc. In conclusion, the metabolomics and lipidomic profiles have identified a few common metabolites such as citric acid, valine, and trehalose to play a significant role in the overproduction of oil by this microalga subjected to nutrient deprivation. Understanding the entire system through untargeted metabolome profiling will lead to identifying relevant metabolites involved in the biosynthesis and degradation of precursor molecules that may have the potential for biofuel production, aiming towards the vision of tomorrow’s bioenergy needs.

Keywords: algae, biofuels, nutrient stress, omics

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837 Establishment of Farmed Fish Welfare Biomarkers Using an Omics Approach

Authors: Pedro M. Rodrigues, Claudia Raposo, Denise Schrama, Marco Cerqueira

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Farmed fish welfare is a very recent concept, widely discussed among the scientific community. Consumers’ interest regarding farmed animal welfare standards has significantly increased in the last years posing a huge challenge to producers in order to maintain an equilibrium between good welfare principles and productivity, while simultaneously achieve public acceptance. The major bottleneck of standard aquaculture is to impair considerably fish welfare throughout the production cycle and with this, the quality of fish protein. Welfare assessment in farmed fish is undertaken through the evaluation of fish stress responses. Primary and secondary stress responses include release of cortisol and glucose and lactate to the blood stream, respectively, which are currently the most commonly used indicators of stress exposure. However, the reliability of these indicators is highly dubious, due to a high variability of fish responses to an acute stress and the adaptation of the animal to a repetitive chronic stress. Our objective is to use comparative proteomics to identify and validate a fingerprint of proteins that can present an more reliable alternative to the already established welfare indicators. In this way, the culture conditions will improve and there will be a higher perception of mechanisms and metabolic pathway involved in the produced organism’s welfare. Due to its high economical importance in Portuguese aquaculture Gilthead seabream will be the elected species for this study. Protein extracts from Gilthead Seabream fish muscle, liver and plasma, reared for a 3 month period under optimized culture conditions (control) and induced stress conditions (Handling, high densities, and Hipoxia) are collected and used to identify a putative fish welfare protein markers fingerprint using a proteomics approach. Three tanks per condition and 3 biological replicates per tank are used for each analisys. Briefly, proteins from target tissue/fluid are extracted using standard established protocols. Protein extracts are then separated using 2D-DIGE (Difference gel electrophoresis). Proteins differentially expressed between control and induced stress conditions will be identified by mass spectrometry (LC-Ms/Ms) using NCBInr (taxonomic level - Actinopterygii) databank and Mascot search engine. The statistical analysis is performed using the R software environment, having used a one-tailed Mann-Whitney U-test (p < 0.05) to assess which proteins were differentially expressed in a statistically significant way. Validation of these proteins will be done by comparison of the RT-qPCR (Quantitative reverse transcription polymerase chain reaction) expressed genes pattern with the proteomic profile. Cortisol, glucose, and lactate are also measured in order to confirm or refute the reliability of these indicators. The identified liver proteins under handling and high densities induced stress conditions are responsible and involved in several metabolic pathways like primary metabolism (i.e. glycolysis, gluconeogenesis), ammonia metabolism, cytoskeleton proteins, signalizing proteins, lipid transport. Validition of these proteins as well as identical analysis in muscle and plasma are underway. Proteomics is a promising high-throughput technique that can be successfully applied to identify putative welfare protein biomarkers in farmed fish.

Keywords: aquaculture, fish welfare, proteomics, welfare biomarkers

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836 Preparation and Characterization of Nanostructured FeN Electrocatalyst for Air Cathode Microbial Fuel Cell (MFC)

Authors: Md. Maksudur Rahman Khan, Chee Wai Woon, Huei Ruey Ong, Vignes Rasiah, Chin Kui Cheng, Kar Min Chan, E. Baranitharan

Abstract:

The present work represents a preparation of non-precious iron-based electrocatalyst (FeN) for ORR in air-cathode microbial fuel cell by pyrolysis treatment. Iron oxalate which recovered from the industrial wastewater and Phenanthroline (Phen) were used as the iron and nitrogen precursors, respectively in preparing FeN catalyst. The performance of as prepared catalyst (FeN) was investigated in a single chambered air cathode MFC in which anaerobic sludge was used as inoculum and palm oil mill effluent as substrate. The maximum open circuit potential (OCV) and the highest power density recorded were 0.543 V and 4.9 mW/m2, respectively. Physical characterization of FeN was elucidated by using Brunauner Emmett Teller (BET), X-Ray Diffraction (XRD) analysis and Field Emission Scanning Electron Microscopy (FESEM) while the electrochemical properties were characterized by cyclic voltammetry (CV) analysis. The presence of biofilm on anode surface was examined using FESEM and confirmed using Infrared Spectroscopy and Thermogravimetric Analysis. The findings of this study demonstrated that FeN is electrochemically active and further modification is needed to increase the ORR catalytic activity.

Keywords: iron based catalyst, microbial fuel cells, oxygen reduction reaction, palm oil mill effluent

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835 Risk Prediction Based on Heavy Metal Distribution in Groundwater

Authors: Rama Bhattacharyya, S. N. Ojha, Umesh K. Singh

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Anthropogenic control on groundwater chemistry has emerged as a critical concern now-a-days, especially in the industrial areas. In view of this, a comprehensive study on the distribution of the heavy metal in the groundwater was conducted to investigate the impact of urbanization in the aquatic media. Water samples either from well or borehole from Fourty different sites in and around, Durgapur, West Bengal were collected for this purpose. The samples were analyzed using Inductively Coupled Plasma Mass Spectrometry (ICP-MS) for Calcium (Ca), Cobalt (Co), Chromium (Cr), Copper (Cu), Iron (Fe), Potassium (K), Magnesium (Mg), Manganese (Mn), Sodium (Na), Nickel (Ni), Lead (Pb), Zinc (Zn) content and the levels were compared with WHO specified maximum contaminant level as well as permissible limits given by the Bureau of Indian Standards (BIS). The result obtained from the present study indicates a significant risk to the population of this important emerging ‘smart city’ of eastern India. Because of the toxicity of these metals and the fact that for many tube-wells, dug-wells and bore-wells are the only sources of the water supply for a major fraction of the population in this environment. In this study, an attempt has been made to develop metal contamination risk map.

Keywords: heavy metals, ground water, maximum contamination level, ICP-MS

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834 Effects of Oral Resveratrol Supplementation on Inflammation and Quality of Life in Patients with Ulcerative Colitis

Authors: M. Samsami, A. Hekmatdoost, N. Ebrahimi Daryani, P. Rezanejad Asl

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Ulcerative colitis (UC) is an inflammatory bowel disease in which immune and inflammatory factors are thought to be effective in this disease. Resveratrol is an antioxidant and anti-inflammatory compound. This study determined the effects of resveratrol compound on inflammatory factors in patients with ulcerative colitis. This study was a double-blind randomized clinical trial conducted on 50 patients with UC. Subjects received one capsule daily for 6 wk of either resveratrol (500 mg) or a placebo. Inflammatory factors, anthropometric measures, and IBDQ-9 (Inflammatory Bowel Disease Questionnaire-9) scores were assessed at baseline and at the end of the study. STATA12 software was used for data analysis. No significant differences were found in the background variables between the two groups at baseline. The results indicated that resveratrol supplementation for 6 week significantly decreased plasma levels of TNF-a and hs-CRP and the activity of NF-κB over the placebo group (p<0.001). Significant differences remained after adjustment for vitamin C (p<0.0001). The IBDQ-9 scores increased significantly in the resveratrol group over the placebo group (p<0.001). The findings of this study showed that resveratrol supplementation can be useful in patients with ulcerative colitis.

Keywords: IBD, inflammation, resveratrol, ulcerative colitis

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833 Determination of Sintering Parameters of TiB₂ – Ti₃SiC₂ Composites

Authors: Bilge Yaman Islak, Erhan Ayas

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The densification behavior of TiB₂ – Ti₃SiC₂ composites is investigated for temperatures in the range of 1200°C to 1400°C, for the pressure of 40 and 50MPa, and for holding time between 15-30 min by spark plasma sintering (SPS) technique. Ti, Si, TiC and 5 wt.% TiB₂ were used to synthesize TiB₂ – Ti₃SiC₂ composites and the effect of different sintering parameters on the densification and phase evolution of these composites were investigated. The bulk densities were determined by using the Archimedes method. The polished and fractured surfaces of the samples were examined using a scanning electron microscope equipped with an energy dispersive spectroscopy (EDS). The phase analyses were accomplished by using the X-Ray diffractometer. Sintering temperature and holding time are found to play a dominant role in the phase development of composites. TiₓCᵧ and TiSi₂ secondary phases were found in 5 wt.%TiB₂ – Ti₃SiC₂ composites densified at 1200°C and 1400°C under the pressure of 40 MPa, due to decomposition of Ti₃SiC₂. The results indicated that 5 wt.%TiB₂ – Ti₃SiC₂ composites were densified into the dense parts with a relative density of 98.77% by sintering at 1300 °C, for 15 min, under a pressure of 50 MPa via SPS without the formation of any other ancillary phase. This work was funded and supported by Scientific Research Projects Commission of Eskisehir Osmangazi University with the Project Number 201915C103 (2019-2517).

Keywords: densification, phase evolution, sintering, TiB₂ – Ti₃SiC₂ composites

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832 The Prospects of Optimized KOH/Cellulose 'Papers' as Hierarchically Porous Electrode Materials for Supercapacitor Devices

Authors: Dina Ibrahim Abouelamaiem, Ana Jorge Sobrido, Magdalena Titirici, Paul R. Shearing, Daniel J. L. Brett

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Global warming and scarcity of fossil fuels have had a radical impact on the world economy and ecosystem. The urgent need for alternative energy sources has hence elicited an extensive research for exploiting efficient and sustainable means of energy conversion and storage. Among various electrochemical systems, supercapacitors attracted significant attention in the last decade due to their high power supply, long cycle life compared to batteries and simple mechanism. Recently, the performance of these devices has drastically improved, as tuning of nanomaterials provided efficient charge and storage mechanisms. Carbon materials, in various forms, are believed to pioneer the next generation of supercapacitors due to their attractive properties that include high electronic conductivities, high surface areas and easy processing and functionalization. Cellulose has eco-friendly attributes that are feasible to replace man-made fibers. The carbonization of cellulose yields carbons, including activated carbon and graphite fibers. Activated carbons successively are the most exploited candidates for supercapacitor electrode materials that can be complemented with pseudocapacitive materials to achieve high energy and power densities. In this work, the optimum functionalization conditions of cellulose have been investigated for supercapacitor electrode materials. The precursor was treated with potassium hydroxide (KOH) at different KOH/cellulose ratios prior to the carbonization process in an inert nitrogen atmosphere at 850 °C. The chalky products were washed, dried and characterized with different techniques including transmission electron microscopy (TEM), x-ray tomography and nitrogen adsorption-desorption isotherms. The morphological characteristics and their effect on the electrochemical performances were investigated in two and three-electrode systems. The KOH/cellulose ratios of 0.5:1 and 1:1 exhibited the highest performances with their unique hierarchal porous network structure, high surface areas and low cell resistances. Both samples acquired the best results in three-electrode systems and coin cells with specific gravimetric capacitances as high as 187 F g-1 and 20 F g-1 at a current density of 1 A g-1 and retention rates of 72% and 70%, respectively. This is attributed to the morphology of the samples that constituted of a well-balanced micro-, meso- and macro-porosity network structure. This study reveals that the electrochemical performance doesn’t solely depend on high surface areas but also an optimum pore size distribution, specifically at low current densities. The micro- and meso-pore contribution to the final pore structure was found to dominate at low KOH loadings, reaching ‘equilibrium’ with macropores at the optimum KOH loading, after which macropores dictate the porous network. The wide range of pore sizes is detrimental for the mobility and penetration of electrolyte ions in the porous structures. These findings highlight the influence of various morphological factors on the double-layer capacitances and high performance rates. In addition, they open a platform for the investigation of the optimized conditions for double-layer capacitance that can be coupled with pseudocapacitive materials to yield higher energy densities and capacities.

Keywords: carbon, electrochemical performance, electrodes, KOH/cellulose optimized ratio, morphology, supercapacitor

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831 Synthesis of 2-Aminoisocoumarinoselenazoles via Transition Metal-Free Alkylation and Ru(II)-Catalyzed [4+2] Alkyne Annulation

Authors: Sunil Kumar, Sandip Dhole, Deepak Salunke, Chung-ming Sun

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Heterocycles bearing nitrogen, oxygen, and selenium are present in innumerable biologically active compounds. For instance, coumarin containing dicoumarol acts as naturally occurring anticoagulant. 2-Acylamido selenazole works as Store-Operated Calcium (SOC) channel regulator. Therefore, due to biologically significance of selenazole and coumarin and our quest to develop efficient methodologies for the synthesis of complex heterocycles, the trisubstituted angular isocoumarinoselenazole synthesis was proposed and achieved by starting from nitrobenzoic acid derivative, available commercially. Synthetic procedure involves three steps: i) the construction of 2-aminobenzoselenazoles, ii) their regioselective N-alkylation at position-2 and iii) alkyne insertion via Ru catalyzed C-H activation. Transition metal free synthesis of benzoselenazoles was successfully brought about by the addition/elimination reaction via intramolecular C-Se bond formation. In the next step, N-alkylation of selenazole furnished two regioisomers. Both the isomers exhibited different reactivity towards [4+2] alkyne annulation reaction. The fusion of α-pyrone ring on the benzo[1,3-d]selenazole skeleton was achieved via Ru(II)-catalyzed C-H activation and alkyne insertion. As evident from mechanism, the selenazole 'N' plays an important role for the experiential selectivity.

Keywords: alkylation, alkyne insertion, coumarin, selenazole

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830 New Highly-Scalable Carbon Nanotube-Reinforced Glasses and Ceramics

Authors: Konstantinos G. Dassios, Guillaume Bonnefont, Gilbert Fantozzi, Theodore E. Matikas, Costas Galiotis

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We report herein the development and preliminary mechanical characterization of fully-dense multi-wall carbon nanotube (MWCNT)-reinforced ceramics and glasses based on a completely new methodology termed High Shear Compaction (HSC). The tubes are introduced and bound to the matrix grains by aid of polymeric binders to form flexible green bodies which are sintered and densified by spark plasma sintering to unprecedentedly high densities of 100% of the pure-matrix value. The strategy was validated across a PyrexTM glass / MWCNT composite while no identifiable factors limit application to other types of matrices. Non-destructive evaluation, based on ultrasonics, of the dynamic mechanical properties of the materials including elastic, shear and bulk modulus as well as Poisson’s ratio showed optimum property improvement at 0.5 %wt tube loading while evidence of nanoscale-specific energy dissipative characteristics acting complementary to nanotube bridging and pull-out indicate a high potential in a wide range of reinforcing and multifunctional applications.

Keywords: ceramic matrix composites, carbon nanotubes, toughening, ultrasonics

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829 Bacterial Diversity and Antibiotic Resistance in Coastal Sediments of Izmir Bay, Aegean Sea

Authors: Ilknur Tuncer, Nihayet Bizsel

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The scarcity of research in bacterial diversity and antimicrobial resistance in coastal environments as in Turkish coasts leads to difficulties in developing efficient monitoring and management programs. In the present study, biogeochemical analysis of sediments and antimicrobial susceptibility analysis of bacteria in Izmir Bay, eastern Aegean Sea under high anthropogenic pressure were aimed in summer period when anthropogenic input was maximum and at intertidal zone where the first terrigenious contact occurred for aquatic environment. Geochemical content of the intertidal zone of Izmir Bay was firstly illustrated such that total and organic carbon, nitrogen and phosphorus contents were high and the grain size distribution varied as sand and gravel. Bacterial diversity and antibiotic resistance were also firstly given for Izmir Bay. Antimicrobially assayed isolates underlined the multiple resistance in the inner, middle and outer bays with overall 19% high MAR (multiple antibiotic resistance) index. Phylogenetic analysis of 16S rRNA gene sequences indicated that 67 % of isolates belonged to the genus Bacillus and the rest included the families Alteromonadaceae, Bacillaceae, Exiguobacteriaceae, Halomonadaceae, Planococcaceae, and Staphylococcaceae.

Keywords: bacterial phylogeny, multiple antibiotic resistance, 16S rRNA genes, Izmir Bay, Aegean Sea

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828 The Overexpression of Horsegram MURLK Improves Regulation of Cell Death and Defense Responses to Microbial Pathogens

Authors: Shikha Masand, Sudesh Kumar Yadav

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Certain protein kinases have been shown to be crucial for plant cell signaling pathways associated with plant immune responses. Here we identified a horsegram [Macrotyloma uniflorum (Lam.) Verdc.] malectin-like leucine rich receptor-like protein kinase (RLK) gene MuRLK. The functional MuRLK protein preferentially binds to mannose and N-acetyl glucosamine residues. MuRLK exists in the cytoplasm and also localizes to the plasma membrane of plant cells via its N-terminus. Over-expression of MuRLK in Arabidopsis enhances the basal resistance to infection with Pseudomonas syringae pv. tomato, Alternaria brassicicola and Hyaloperonospora arabidopsidis, are associated with elevated ROS bursts, MAPK activation, thus ultimately leading to hypersensitive cell death. Moreover, salicylic acid-dependent and jasmonic acid-dependent defense responses are also enhanced in the MuRLK-overexpressed plants that lead to HR-induced cell death. Together, these results suggest that MuRLK plays a key role in the regulation of plant cell death, early and late defense responses after the recognition of microbial pathogens.

Keywords: horsegram, Pseudomonas syringae pv. tomato, MuRLK, ROS burst, cell death, plant defense

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827 In vivo Therapeutic Potential of Biologically Synthesized Silver Nanoparticles

Authors: Kalakotla Shanker, G. Krishna Mohan

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Nowadays, nanoparticles are being used in pharmacological studies for their exclusive properties such as small size, more surface area, biocompatibility and enhanced solubility. In view of this, the present study aimed to evaluate the antihyperglycemic potential of biologically synthesized silver nanoparticles (BSSNPs) and Gymnema sylvestre (GS) extract. The SEM and SEM analysis divulges that the BSSNPs were spherical in shape. EDAX spectrum exhibits peaks for the presence of silver, carbon, and oxygen atoms in the range of 1.0-3.1 keV. FT-IR reveals the binding properties of active bio-constituents responsible for capping and stabilizing BSSNPs. The results showed increased blood glucose, huge loss in body weight and downturn in plasma insulin. The GS extract (200 mg/kg, 400 mg/kg), BSSNPs (100 mg/kg, 200 mg/kg) and metformin 50 mg/kg were administered to the diabetic rats. BSSNPs at a dose level of 200 mg/kg (b.wt.p.o.) showed significant inhibition of (p<0.001) blood glucose levels as compared with GS extract treated group. The results obtained from study indicate that the BSSNP shows potent anti-diabetic activity.

Keywords: biological silver nanoparticles, G. sylvetre, gymnemic acid, streptozotocin, Wistar rats, antihyperglycemic activity, anti-hyperlipidemic activity

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826 Indoor Emissions Produced by Kerosene Heating, Determining Its Formation Potential of Secondary Particulate Matter and Transport

Authors: J. M. Muñoz, Y. Vasquez, P. Oyola, M. Rubio

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All emissions of contaminants inside of homes, offices, school and another enclosure closer that affect the health of those who inhabit or use them are cataloged how indoor pollution. The importance of this study is because individuals spend most of their time in indoors ambient. The main indoor pollutants are oxides of nitrogen (NOₓ), sulfur dioxide (SO₂), carbon monoxide (CO) and particulate matter (PM). Combustion heaters are an important source of pollution indoors. It will be measured: NOₓ, SO₂, CO, PM₂,₅ y PM₁₀ continuous and discreet form at indoor and outdoor of two households with different heating energy; kerosene and electricity (control home) respectively, in addition to environmental parameters such as temperature. With the values obtained in the 'control home' it will be possible estimate the contaminants transport from outside to inside of the household and later the contribution generated by kerosene heating. Transporting the emissions from burning kerosene to a photochemical chamber coupled to a continuous and discreet measuring system of contaminants it will be evaluated the oxidation of the emissions and formation of secondary particulate matter. It will be expected watch a contaminants transport from outside to inside of the household and the kerosene emissions present a high potential of formation secondary particulate matter.

Keywords: heating, indoor pollution, kerosene, secondary particulate matter

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825 Cold Spray Deposition of SS316L Powders on Al5052 Substrates and Their Potential Using for Biomedical Applications

Authors: B. Dikici, I. Ozdemir, M. Topuz

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The corrosion behaviour of 316L stainless steel coatings obtained by cold spray method was investigated in this study. 316L powders were deposited onto Al5052 aluminum substrates. The coatings were produced using nitrogen (N2) process gas. In order to further improve the corrosion and mechanical properties of the coatings, heat treatment was applied at 250 and 750 °C. The corrosion performances of the coatings were compared using the potentiodynamic scanning (PDS) technique under in-vitro conditions (in Ringer’s solution at 37 °C). In addition, the hardness and porosity tests were carried out on the coatings. Microstructural characterization of the coatings was carried out by using scanning electron microscopy attached with energy dispersive spectrometer (SEM-EDS) and X-ray diffraction (XRD) technique. It was found that clean surfaces and a good adhesion were achieved for particle/substrate bonding. The heat treatment process provided both elimination of the anisotropy in the coating and resulting in healing-up of the incomplete interfaces between the deposited particles. It was found that the corrosion potential of the annealed coatings at 750 °C was higher than that of commercially 316 L stainless steel. Moreover, the microstructural investigations after the corrosion tests revealed that corrosion preferentially starts at inter-splat boundaries.

Keywords: biomaterials, cold spray, 316L, corrosion, heat treatment

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824 Association of Lipoprotein Lipase Gene (HindIII rs320) Polymorphisms with Moderate Hypertriglyceridemia Secondary to Metabolic Syndrome

Authors: Meryem Abi-Ayad, Biagio Arcidiacono, Eusebio Chiefari, Daniela Foti, Mohamed Benyoucef, Antonio Brunetti

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Lipoprotein Lipase (LPL) is a key enzyme for lipid metabolism; its genetic polymorphism can be a candidate for modulating lipids parameters in metabolic syndrome. The objective of the present study was to determine whether lipoproteins lipase polymorphisMetS (LPL-HindIII) could be associated with moderate hypertriglyceridemia (secondary to metabolism syndrome). The polymorphism Hind III (rs320) was assessed by PCR-RFLP in 51 MetS patients and 17 healthy controls from the hospital in Tlemcen. The logistic regression analyses showed no significant association with Hind III genotype and hypertriglyceridemia (TG ≥ 1,5g/l or TG lower treatment) (P=0,455), metabolic syndrome (P=0,455), hypertension (P=0,802) and type 2 diabetes (P=0,144). In terms of plasma biomarkers, although not statistically significant, there was a difference in TG levels (P > 0,05), which was lowest among carriers of the homogenous mutant allele (H-). In this study, there was no association between the rare allele (H-) and disease protection, and between the frequent allele (H+) and disease prevalence (hypertriglyceridemia, metabolic syndrome, hypertension, type 2 diabetes).

Keywords: moderate secondary hypertriglyceridemia, metabolic syndrome, lipids, polymorphism lipoprotein lipase, HindIII(rs320)

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823 Decision Support System in Air Pollution Using Data Mining

Authors: E. Fathallahi Aghdam, V. Hosseini

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Environmental pollution is not limited to a specific region or country; that is why sustainable development, as a necessary process for improvement, pays attention to issues such as destruction of natural resources, degradation of biological system, global pollution, and climate change in the world, especially in the developing countries. According to the World Health Organization, as a developing city, Tehran (capital of Iran) is one of the most polluted cities in the world in terms of air pollution. In this study, three pollutants including particulate matter less than 10 microns, nitrogen oxides, and sulfur dioxide were evaluated in Tehran using data mining techniques and through Crisp approach. The data from 21 air pollution measuring stations in different areas of Tehran were collected from 1999 to 2013. Commercial softwares Clementine was selected for this study. Tehran was divided into distinct clusters in terms of the mentioned pollutants using the software. As a data mining technique, clustering is usually used as a prologue for other analyses, therefore, the similarity of clusters was evaluated in this study through analyzing local conditions, traffic behavior, and industrial activities. In fact, the results of this research can support decision-making system, help managers improve the performance and decision making, and assist in urban studies.

Keywords: data mining, clustering, air pollution, crisp approach

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822 The Effects of Applied Negative Bias Voltage on Structure and Optical Properties of a-C:H Films

Authors: X. L. Zhou, S. Tunmee, I. Toda, K. Komatsu, S. Ohshio, H. Saitoh

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Hydrogenated amorphous carbon (a-C:H) films have been synthesized by a radio frequency plasma enhanced chemical vapor deposition (rf-PECVD) technique with different bias voltage from 0.0 to -0.5 kV. The Raman spectra displayed the polymer-like hydrogenated amorphous carbon (PLCH) film with 0.0 to -0.1 and a-C:H films with -0.2 to -0.5 kV of bias voltages. The surface chemical information of all films were studied by X-ray photo electron spectroscopy (XPS) technique, presented to C-C (sp2 and sp3) and C-O bonds, and relative carbon (C) and oxygen (O) atomics contents. The O contamination had affected on structure and optical properties. The true density of PLCH and a-C:H films were characterized by X-ray refractivity (XRR) method, showed the result as in the range of 1.16-1.73 g/cm3 that depending on an increasing of bias voltage. The hardness was proportional to the true density of films. In addition, the optical properties i.e. refractive index (n) and extinction coefficient (k) of these films were determined by a spectroscopic ellipsometry (SE) method that give formation to in 1.62-2.10 (n) and 0.04-0.15 (k) respectively. These results indicated that the optical properties confirmed the Raman results as presenting the structure changed with applied bias voltage increased.

Keywords: negative bias voltage, a-C:H film, oxygen contamination, optical properties

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821 Pharmacokinetics of First-Line Tuberculosis Drugs in South African Patients from Kwazulu-Natal: Effects of Pharmacogenetic Variation on Rifampicin and Isoniazid Concentrations

Authors: Anushka Naidoo, Veron Ramsuran, Maxwell Chirehwa, Paolo Denti, Kogieleum Naidoo, Helen McIlleron, Nonhlanhla Yende-Zuma, Ravesh Singh, Sinaye Ngcapu, Nesri Padayatachi

Abstract:

Background: Despite efforts to introduce new drugs and shorter drug regimens for drug-susceptible tuberculosis (TB), the standard first-line treatment has not changed in over 50 years. Rifampicin, isoniazid, and pyrazinamide are critical components of the current standard treatment regimens. Some studies suggest that microbiologic failure and acquired drug resistance are primarily driven by low drug concentrations that result from pharmacokinetic (PK) variability independent of adherence to treatment. Wide between-patient pharmacokinetic variability for rifampin, isoniazid, and pyrazinamide has been reported in prior studies. There may be several reasons for this variability. However, genetic variability in genes coding for drug metabolizing and transporter enzymes have been shown to be a contributing factor for variable tuberculosis drug exposures. Objective: We describe the pharmacokinetics of first-line TB drugs rifampicin, isoniazid, and pyrazinamide and assess the effect of genetic variability in relevant selected drug metabolizing and transporter enzymes on pharmacokinetic parameters of isoniazid and rifampicin. Methods: We conducted the randomized-controlled Improving retreatment success TB trial in Durban, South Africa. The drug regimen included rifampicin, isoniazid, and pyrazinamide. Drug concentrations were measured in plasma, and concentration-time data were analysed using nonlinear-mixed-effects models to quantify the effects of relevant covariates and single nucleotide polymorphisms (SNP’s) of drug metabolizing and transporter genes on rifampicin, isoniazid and pyrazinamide exposure. A total of 25 SNP’s: four NAT2 (used to determine acetylator status), four SLCO1B1, three Pregnane X receptor (NR1), six ABCB1 and eight UGT1A, were selected for analysis in this study. Genotypes were determined for each of the SNP’s using a TaqMan® Genotyping OpenArray™. Results: Among fifty-eight patients studied; 41 (70.7%) were male, 97% black African, 42 (72.4%) HIV co-infected and 40 (95%) on efavirenz-based ART. Median weight, fat-free mass (FFM), and age at baseline were 56.9 kg (interquartile range, IQR: 51.1-65.2), 46.8 kg (IQR: 42.5-50.3) and 37 years (IQR: 31-42), respectively. The pharmacokinetics of rifampicin and pyrazinamide was best described using one-compartment models with first-order absorption and elimination, while for isoniazid two-compartment disposition was used. The median (interquartile range: IQR) AUC (h·mg/L) and Cmax (mg/L) for rifampicin, isoniazid, and pyrazinamide were; 25.62 (23.01-28.53) and 4.85 (4.36-5.40), 10.62 (9.20-12.25) and 2.79 (2.61-2.97), 345.74 (312.03-383.10) and 28.06 (25.01-31.52), respectively. Eighteen percent of patients were classified as rapid acetylators, and 34% and 43% as slow and intermediate acetylators, respectively. Rapid and intermediate acetylator status based on NAT 2 genotype resulted in 2.3 and 1.6 times higher isoniazid clearance than slow acetylators. We found no effects of the SLCO1B1 genotypes on rifampicin pharmacokinetics. Conclusion: Plasma concentrations of rifampicin, isoniazid, and pyrazinamide were low overall in our patients. Isoniazid clearance was high overall and as expected higher in rapid and intermediate acetylators resulting in lower drug exposures. In contrast to reports from previous South African or Ugandan studies, we did not find any effects of the SLCO1B1 or other genotypes tested on rifampicin PK. However, our findings are in keeping with more recent studies from Malawi and India emphasizing the need for geographically diverse and adequately powered studies. The clinical relevance of the low tuberculosis drug concentrations warrants further investigation.

Keywords: rifampicin, isoniazid pharmacokinetics, genetics, NAT2, SLCO1B1, tuberculosis

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820 Characterization of Martensitic Stainless Steel Japanese Grade AISI 420A

Authors: T. Z. Butt, T. A. Tabish, K. Anjum, H. Hafeez

Abstract:

A study of martensitic stainless steel surgical grade AISI 420A produced in Japan was carried out in this research work. The sample was already annealed at about 898˚C. The sample were subjected to chemical analysis, hardness, tensile and metallographic tests. These tests were performed on as received annealed and heat treated samples. In the annealed condition the sample showed 0HRC. However, on tensile testing, in annealed condition the sample showed maximum elongation. The heat treatment is carried out in vacuum furnace within temperature range 980-1035°C. The quenching of samples was carried out using liquid nitrogen. After hardening, the samples were subjected to tempering, which was carried out in vacuum tempering furnace at a temperature of 220˚C. The hardened samples were subjected to hardness and tensile testing. In hardness testing, the samples showed maximum hardness values. In tensile testing the sample showed minimum elongation. The sample in annealed state showed coarse plates of martensite structure. Therefore, the studied steels can be used as biomaterials.

Keywords: biomaterials, martensitic steel, microsrtucture, tensile testing, hardening, tempering, bioinstrumentation

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819 The Nutritive Value of Fermented Sago Pith (Metroxylon sago Rottb) Enriched with Micro Nutrients for Poultry Feed

Authors: Wizna, Helmi Muis, Hafil Abbas

Abstract:

An experiment was conducted to improve the nutrient value of sago pith (Metroxylon sago Rottb) supplemented with Zn, Sulfur and urea through fermentation by using cellulolytic bacteria (Bacillus amyloliquefaciens) as inoculums. The experiment was determination of the optimum dose combination (dosage of Zn, S and urea) for sago pith fermentation based on nutrient quality and quantity of these fermented products. The study was conducted in experimental method, using the completely randomized design in factorial with 3 treatments consist of: factor A (Dose of urea: A1 = 2.0%, A2 = 3.0%), factor B (Dose of S: B1 = 0.2%, B2 = 0.4%) and factor C (Dose of Zn: C1 = 0.0025%, C2 = 0.005%). Results of study showed that optimum condition for fermentation process of sago pith with B. amyloliquefaciens caused a change of nutrient content was obtained at urea (3%), S (0,2%), and Zn (0,0025%). This fermentation process was able to increase amino acid average, reduce crude fiber content by 67% and increase crude protein by 433%, which made the nutritional value of the product based on dry matter was 18.22% crude protein, 12.42% crude fiber, 2525 Kcal/kg metabolic energy and 65.73% nitrogen retention.

Keywords: fermentation, sago pith, sulfur, Zn, urea, Bacillus amyloliquefaciens

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818 Capnography for Detection of Return of Spontaneous Circulation Pseudo-Pea

Authors: Yiyuan David Hu, Alex Lindqwister, Samuel B. Klein, Karen Moodie, Norman A. Paradis

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Introduction: Pseudo-Pulseless Electrical Activity (p-PEA) is a lifeless form of profound cardiac shock characterized by measurable cardiac mechanical activity without clinically detectable pulses. Patients in pseudo-PEA carry different prognoses than those in true PEA and may require different therapies. End-tidal carbon dioxide (ET-CO2) is a reliable indicator of the return of spontaneous circulation (ROSC) in ventricular fibrillation and true-PEA but has not been studied p-PEA. Hypothesis: ET-CO2 can be used as an independent indicator of ROSC in p-PEA resuscitation. Methods: 30kg female swine (N = 14) under intravenous anesthesia were instrumented with aortic and right atrial micromanometer pressure. ECG and ET-CO2 were measured continuously. p-PEA was induced by ventilation with 6% oxygen in 94% nitrogen and was defined as a systolic Ao less than 40 mmHg. The statistical relationships between ET-CO2 and ROSC are reported. Results: ET-CO2 during resuscitation strongly correlated with ROSC (Figure 1). Mean ET-CO2 during p-PEA was 28.4 ± 8.4, while mean ET-CO2 in ROSC for 100% O2 cohort was 42.2 ± 12.6 (p < 0.0001), mean ET-CO2 in ROSC for 100% O2 + CPR was 33.0 ± 15.4 (p < 0.0001). Analysis of slope was limited to one minute of resuscitation data to capture local linearity; assessment began 10 seconds after resuscitation started to allow the ventilator to mix 100% O2. Pigs who would recover with 100% O2 had a slope of 0.023 ± 0.001, oxygen + CPR had a slope of 0.018 ± 0.002, and oxygen + CPR + epinephrine had a slope of 0.0050 ± 0.0009. Conclusions: During resuscitation from porcine hypoxic p-PEA, a rise in ET-CO2 is indicative of ROSC.

Keywords: ET-CO2, resuscitation, capnography, pseudo-PEA

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817 Chiral Ruthenium Aminophosphine and Phosphine Iminopyridine Complexes: Synthesis and Application to Asymmetric Hydrogenation and Transfer Hydrogenation

Authors: Littlelet N. Scarlet, Kamaluddin Abdur-Rashid, Paul T. Maragh, Tara Dasgupta

Abstract:

Aminophosphines are a privileged class of ancillary ligands with emerging importance in homogeneous catalysis. The unique combination of soft phosphorus (P) and hard nitrogen (N) centres affords a variety of transition metal complexes as potential pre-catalysts for synthetically useful reactions. Herein three ligand systems will be reported; two bidentate ligands - (S)-8-(diphenyl-phosphino)-1,2,3,4-tetrahydronaphthalen-1-amine, (S)THNANH2, and (Rc)-1-((Sp)-2-diphenylphosphino) ferrocenylethylamine, (RcSp)PPFNH2 - and a tridentate (Rc)-1-((Sp)-2-diphenylphosphino) ferrocenylimino-pyridine, (RcSp)PPFNNH2 ligand; the latter prepared from the condensation of selected ferrocene aminophosphines with pyridine-2-carboxaldehyde. Suitable combinations of these aminophosphine ligands with ruthenium precursors have afforded highly efficient systems for the asymmetric hydrogenation and transfer hydrogenation of selected ketones in 2-propanol. The Ru-(S)THNANH2 precatalyst was the most efficient in the asymmetric hydrogenation of selected ketones with 100% conversions within 4 hours at a catalyst loading of 0.1 mol%. The Ru-(RcSp)PPFNNH2 precatalyst was the most efficient in the asymmetric transfer hydrogenation of the ketones with conversions as high as 98% with 0.1 mol% catalyst. However, the enantioselectivities were generally low.

Keywords: aminophosphine, asymmetric hydrogenation, homogeneous catalysis, ruthenium (II), transfer hydrogenation

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816 Dexamethasone: Impact on Testicular Activity

Authors: Sadi-Guettaf Hassiba, Hadj-Bekkouche Fatima

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Dexamethasone (Dex) is a synthetic glucocorticoid that is used in therapy. However prolonged treatments with high doses are often required. This causes side effects that interfere with the activity of several endocrine systems, including the gonadotropic axis. The aim of our study is to determine the effect of Dex on testicular function in prepubertal Wistar rats. Newborn Wistar rats are submitted to intraperitoneal injection of Dex (1μg of Dex dissolved in NaCl 0.9% / 5g bw) for 20 days and then sacrificed at the age of 40days. A control group received NaCl 0.9%. The rat is weighed daily. The plasmatic levels of testosterone, LH and FSH were measured by radioimmunoassay. A histo-morphometric study was performed on sections of testis. Treated groups showed a significant decrease in body weight (p < 0.05), testis weight (p < 0.05) and plasma levels of testosterone (p < 0.05), of LH (P < .05) and FSH (p> 0.05). There is a reduction of seminiferous tubules average diameter and also of the seminiferous epithelium thickness with an increasing of lumen tubular. The diameter of the Leydig cells and Sertoli cell nucleus is also significantly reduced. Spermatogenesis is blocked at the stage round spermatid unlike witnesses or elongated spermatid stage is found. These results suggest that Dex administered during neonatal life influences testicular activity in the long term.

Keywords: dexamethasone, FSH, LH, rat, testis, testosterone

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815 The Evaluation of Substitution of Acacia villosa in Ruminants Ration

Authors: Hadriana Bansi, Elizabeth Wina, Toto Toharmat

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Acacia villosa is thornless shrub legume which contents high crude protein. However, the utilization of A. villosa as ruminant feed is limited by its secondary compounds. The aim of this article is to find out the maximum of substitution A. villosa in sheep ration. The nutritional evaluation consisted of in vitro two stages, in vivo, and in vitro gas production trials. The secondary compounds of A. villosa also were analyzed. Evaluating digestibility of increasing level of substitution A. villosa replacing Pennisetum purpureum was using in vitro two stages. The substitution of 30% A. villosa was compared to 100% P. purpureum by in vitro gas production technique and in vivo digestibility. The results of two stages in vitro showed that total phenol, condensed tannin, and non-protein amino acid (NPAA) were high. Substitution 15% A. villosa reached the highest digestibility for both dry matter (DM) and crude protein (CP) which were 67% and 86% respectively, but it was shown that DM and CP digestibility of substitution 30% of A. villosa was still high which were 61.82% and 75-67% respectively. The pattern of gas production showed that first 8 hours total gas production substitution of 30% A. villosa was higher than 100% P. purpureum and declined after 10 hours incubation. In vivo trials showed that substitution of 30% A. villosa significantly increased CP intake, CP digestibility, and nitrogen retention. It can be concluded that substitution A. villosa until 30% still gave the good impact even though it has high secondary compounds.

Keywords: Acacia villosa, digestibility, gas production, secondary compounds

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814 Content of Trace Elements in Agricultural Soils from Central and Eastern Europe

Authors: S. Krustev, V. Angelova, K. Ivanov, P. Zaprjanova

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Approximately a dozen trace elements are vital for the development of all plants and some other elements are significant for some species. Heavy metals do not belong to this group of elements that are essential to plants, but some of them such as copper and zinc, have a dual effect on their growth. Concentration levels of these elements in the different regions of the world vary considerably. Their high concentrations in some parts of Central and Eastern Europe cause concern for human health and degrade the quality of agricultural produce from these areas. This study aims to compare the prevalence and levels of the major trace elements in some rural areas of Central and Eastern Europe. Soil samples from different regions of the Czech Republic, Slovakia, Austria, Hungary, Serbia, Romania, Bulgaria and Greece far from large industrial centers have been studied. The main methods for their determination are the atomic spectral techniques – atomic absorption and plasma atomic emission. As a result of this study, data on microelements levels in soils of 17 points from the main grain-producing regions of Central and Eastern Europe are presented and systematized. The content of trace elements was in the range of 5.0-84.1 mg.kg⁻¹ for Cu, 0.3-1.4 mg.kg⁻¹ for Cd, 26.1-225.5 mg.kg⁻¹ for Zn, 235.5-788.6 mg.kg⁻¹ for Mn and 4.1-25.8 mg.kg⁻¹ for Pb.

Keywords: trace elements, heavy metals, agricultural soils, Central and Eastern Europe

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813 Metal Contamination in an E-Waste Recycling Community in Northeastern Thailand

Authors: Aubrey Langeland, Richard Neitzel, Kowit Nambunmee

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Electronic waste, ‘e-waste’, refers generally to discarded electronics and electrical equipment, including products from cell phones and laptops to wires, batteries and appliances. While e-waste represents a transformative source of income in low- and middle-income countries, informal e-waste workers use rudimentary methods to recover materials, simultaneously releasing harmful chemicals into the environment and creating a health hazard for themselves and surrounding communities. Valuable materials such as precious metals, copper, aluminum, ferrous metals, plastic and components are recycled from e-waste. However, persistent organic pollutants such as polychlorinated biphenyls (PCBs) and some polybrominated diphenyl ethers (PBDEs), and heavy metals are toxicants contained within e-waste and are of great concern to human and environmental health. The current study seeks to evaluate the environmental contamination resulting from informal e-waste recycling in a predominantly agricultural community in northeastern Thailand. To accomplish this objective, five types of environmental samples were collected and analyzed for concentrations of eight metals commonly associated with e-waste recycling during the period of July 2016 through July 2017. Rice samples from the community were collected after harvest and analyzed using inductively coupled plasma mass spectrometry (ICP-MS) and gas furnace atomic spectroscopy (GF-AS). Soil samples were collected and analyzed using methods similar to those used in analyzing the rice samples. Surface water samples were collected and analyzed using absorption colorimetry for three heavy metals. Environmental air samples were collected using a sampling pump and matched-weight PVC filters, then analyzed using Inductively Coupled Argon Plasma-Atomic Emission Spectroscopy (ICAP-AES). Finally, surface wipe samples were collected from surfaces in homes where e-waste recycling activities occur and were analyzed using ICAP-AES. Preliminary1 results indicate that some rice samples have concentrations of lead and cadmium significantly higher than limits set by the United States Department of Agriculture (USDA) and the World Health Organization (WHO). Similarly, some soil samples show levels of copper, lead and cadmium more than twice the maximum permissible level set by the USDA and WHO, and significantly higher than other areas of Thailand. Surface water samples indicate that areas near e-waste recycling activities, particularly the burning of e-waste products, result in increased levels of cadmium, lead and copper in surface waters. This is of particular concern given that many of the surface waters tested are used in irrigation of crops. Surface wipe samples measured concentrations of metals commonly associated with e-waste, suggesting a danger of ingestion of metals during cooking and other activities. Of particular concern is the relevance of surface contamination of metals to child health. Finally, air sampling showed that the burning of e-waste presents a serious health hazard to workers and the environment through inhalation and deposition2. Our research suggests a need for improved methods of e-waste recycling that allows workers to continue this valuable revenue stream in a sustainable fashion that protects both human and environmental health. 1Statistical analysis to be finished in October 2017 due to follow-up field studies occurring in July and August 2017. 2Still awaiting complete analytic results.

Keywords: e-waste, environmental contamination, informal recycling, metals

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812 Ecological Risk Aspects of Essential Trace Metals in Soil Derived From Gold Mining Region, South Africa

Authors: Lowanika Victor Tibane, David Mamba

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Human body, animals, and plants depend on certain essential metals in permissible quantities for their survival. Excessive metal concentration may cause severe malfunctioning of the organisms and even fatal in extreme cases. Because of gold mining in the Witwatersrand basin in South Africa, enormous untreated mine dumps comprise elevated concentration of essential trace elements. Elevated quantities of trace metal have direct negative impact on the quality of soil for different land use types, reduce soil efficiency for plant growth, and affect the health human and animals. A total of 21 subsoil samples were examined using inductively coupled plasma optical emission spectrometry and X-ray fluorescence methods and the results elevated men concentration of Fe (36,433.39) > S (5,071.83) > Cu (1,717,28) > Mn (612.81) > Cr (74.52) > Zn (68.67) > Ni (40.44) > Co (9.63) > P (3.49) > Mo > (2.74), reported in mg/kg. Using various contamination indices, it was discovered that the sites surveyed are on average moderately contaminated with Co, Cr, Cu, Mn, Ni, S, and Zn. The ecological risk assessment revealed a low ecological risk for Cr, Ni and Zn, whereas Cu poses a very high ecological risk.

Keywords: essential trace elements, soil contamination, contamination indices, toxicity, descriptive statistics, ecological risk evaluation

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811 Characterization of Coal Fly Ash with Potential Use in the Manufacture Geopolymers to Solidify/Stabilize Heavy Metal Ions

Authors: P. M. Fonseca Alfonso, E. A. Murillo Ruiz, M. Diaz Lagos

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Understanding the physicochemical properties and mineralogy of fly ash from a particular source is essential for to protect the environment and considering its possible applications, specifically, in the production of geopolymeric materials that solidify/stabilize heavy metals ions. The results of the characterization of three fly ash samples are shown in this paper. The samples were produced in the TERMOPAIPA IV thermal power plant in the State of Boyaca, Colombia. The particle size distribution, chemical composition, mineralogy, and molecular structure of three samples were analyzed using laser diffraction, X-ray fluorescence, inductively coupled plasma mass spectrometry, X-ray diffraction, and infrared spectroscopy respectively. The particle size distribution of the three samples probably ranges from 0.128 to 211 μm. Approximately 59 elements have been identified in the three samples. It is noticeable that the ashes are made up of aluminum and silicon compounds. Besides, the iron phase in low content was also found. According to the results found in this study, the fly ash samples type F has a great potential to be used as raw material for the manufacture of geopolymers with potential use in the stabilization/solidification of heavy metals; mainly due to the presence of amorphous aluminosilicates typical of this type of ash, which react effectively with alkali-activator.

Keywords: fly ash, geopolymers, molecular structure, physicochemical properties.

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810 Dielectric Properties of PANI/h-BN Composites

Authors: Seyfullah Madakbas, Emrah Cakmakci

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Polyaniline (PANI), the most studied member of the conductive polymers, has a wide range of uses from several electronic devices to various conductive high-technology applications. Boron nitride (BN) is a boron and nitrogen containing compound with superior chemical and thermal resistance and thermal conductivity. Even though several composites of PANI was prepared in literature, the preparation of h-BN/PANI composites is rare. In this work PANI was polymerized in the presence of different amounts of h-BN (1, 3 and 5% with respect to PANI) by using 0.1 M solution of NH4S2O8 in HCl as the oxidizing agent and conductive composites were prepared. Composites were structurally characterized with FTIR spectroscopy and X-Ray Diffraction (XRD). Thermal properties of conductive composites were determined by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). Dielectric measurements were performed in the frequency range of 106–108 Hz at room temperature. The corresponding bands for the benzenoid and quinoid rings at around 1593 and 1496 cm-1 in the FTIR spectra of the composites proved the formation of polyaniline. Together with the FTIR spectra, XRD analysis also revealed the existence of the interactions between PANI and h-BN. Glass transition temperatures (Tg) of the composites increased with the increasing amount of PANI (from 87 to 101). TGA revealed that the char yield of the composites increased as the amount of h-BN was increased in the composites. Finally the dielectric permittivity of 3 wt.%h-BN-containing composite was measured and found as approximately 17. This work was supported by Marmara University, Commission of Scientific Research Project.

Keywords: dielectric permittivity, h-BN, PANI, thermal analysis

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809 Evaluating the Effect of Structural Reorientation to Thermochemical and Energetic Properties of 1,4-Diamino-3,6-Dinitropyrazolo[4,3- C]Pyrazole

Authors: Lamla Thungathaa, Conrad Mahlasea, Lisa Ngcebesha

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1,4-Diamino-3,6-dinitropyrazolo[4,3-c]pyrazole (LLM-119) and its structural isomer 3,6-dinitropyrazolo[3,4-c]pyrazole-1,4(6H)-diamine were designed by structural reorientation of the fused pyrazole rings and their respective substituents (-NO2 and -NH2). Structural reorientation involves structural rearrangement which result in different structural isomers, employing this approach, six structural isomers of LLM-119 were achieved. The effect of structural reorientation (isomerisation and derivatives) on the enthalpy of formation, detonation properties, impact sensitivity, and density of these molecules is studied Computationally. The computational method used are detailed in the document and they yielded results that are close to the literature values with a relative error of 2% for enthalpy of formation, 2% for density, 0.05% for detonation velocity, and 4% for detonation pressure. The correlation of the structural reorientation to the calculated thermochemical and detonation properties of the molecules indicated that molecules with a -NO2 group attached to a Carbon atom and -NH2 connected to a Nitrogen atom maximize the enthalpy of formation and detonation velocity. The joining of pyrazole molecules has less effect on these parameters. It was seen that density and detonation pressure improved when both –NO2 or -NH2 functional groups were on the same side of the molecular structure. The structural reorientation gave rise to 3,4-dinitropyrazolo[3,4-c]pyrazole-1,6-diamine which exhibited optimal density and detonation performance compared to other molecules.

Keywords: LLM-119, fused rings, azole, structural isomers, detonation properties

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