Search results for: mean molecular area isotherms
8042 Novel Numerical Technique for Dusty Plasma Dynamics (Yukawa Liquids): Microfluidic and Role of Heat Transport
Authors: Aamir Shahzad, Mao-Gang He
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Currently, dusty plasmas motivated the researchers' widespread interest. Since the last two decades, substantial efforts have been made by the scientific and technological community to investigate the transport properties and their nonlinear behavior of three-dimensional and two-dimensional nonideal complex (dusty plasma) liquids (NICDPLs). Different calculations have been made to sustain and utilize strongly coupled NICDPLs because of their remarkable scientific and industrial applications. Understanding of the thermophysical properties of complex liquids under various conditions is of practical interest in the field of science and technology. The determination of thermal conductivity is also a demanding question for thermophysical researchers, due to some reasons; very few results are offered for this significant property. Lack of information of the thermal conductivity of dense and complex liquids at different parameters related to the industrial developments is a major barrier to quantitative knowledge of the heat flux flow from one medium to another medium or surface. The exact numerical investigation of transport properties of complex liquids is a fundamental research task in the field of thermophysics, as various transport data are closely related with the setup and confirmation of equations of state. A reliable knowledge of transport data is also important for an optimized design of processes and apparatus in various engineering and science fields (thermoelectric devices), and, in particular, the provision of precise data for the parameters of heat, mass, and momentum transport is required. One of the promising computational techniques, the homogenous nonequilibrium molecular dynamics (HNEMD) simulation, is over viewed with a special importance on the application to transport problems of complex liquids. This proposed work is particularly motivated by the FIRST TIME to modify the problem of heat conduction equations leads to polynomial velocity and temperature profiles algorithm for the investigation of transport properties with their nonlinear behaviors in the NICDPLs. The aim of proposed work is to implement a NEMDS algorithm (Poiseuille flow) and to delve the understanding of thermal conductivity behaviors in Yukawa liquids. The Yukawa system is equilibrated through the Gaussian thermostat in order to maintain the constant system temperature (canonical ensemble ≡ NVT)). The output steps will be developed between 3.0×105/ωp and 1.5×105/ωp simulation time steps for the computation of λ data. The HNEMD algorithm shows that the thermal conductivity is dependent on plasma parameters and the minimum value of lmin shifts toward higher G with an increase in k, as expected. New investigations give more reliable simulated data for the plasma conductivity than earlier known simulation data and generally the plasma λ0 by 2%-20%, depending on Γ and κ. It has been shown that the obtained results at normalized force field are in satisfactory agreement with various earlier simulation results. This algorithm shows that the new technique provides more accurate results with fast convergence and small size effects over a wide range of plasma states.Keywords: molecular dynamics simulation, thermal conductivity, nonideal complex plasma, Poiseuille flow
Procedia PDF Downloads 2748041 Diagnostic Accuracy of the Tuberculin Skin Test for Tuberculosis Diagnosis: Interest of Using ROC Curve and Fagan’s Nomogram
Authors: Nouira Mariem, Ben Rayana Hazem, Ennigrou Samir
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Background and aim: During the past decade, the frequency of extrapulmonary forms of tuberculosis has increased. These forms are under-diagnosed using conventional tests. The aim of this study was to evaluate the performance of the Tuberculin Skin Test (TST) for the diagnosis of tuberculosis, using the ROC curve and Fagan’s Nomogram methodology. Methods: This was a case-control, multicenter study in 11 anti-tuberculosis centers in Tunisia, during the period from June to November2014. The cases were adults aged between 18 and 55 years with confirmed tuberculosis. Controls were free from tuberculosis. A data collection sheet was filled out and a TST was performed for each participant. Diagnostic accuracy measures of TST were estimated using ROC curve and Area Under Curve to estimate sensitivity and specificity of a determined cut-off point. Fagan’s nomogram was used to estimate its predictive values. Results: Overall, 1053 patients were enrolled, composed of 339 cases (sex-ratio (M/F)=0.87) and 714 controls (sex-ratio (M/F)=0.99). The mean age was 38.3±11.8 years for cases and 33.6±11 years for controls. The mean diameter of the TST induration was significantly higher among cases than controls (13.7mm vs.6.2mm;p=10-6). Area Under Curve was 0.789 [95% CI: 0.758-0.819; p=0.01], corresponding to a moderate discriminating power for this test. The most discriminative cut-off value of the TST, which were associated with the best sensitivity (73.7%) and specificity (76.6%) couple was about 11 mm with a Youden index of 0.503. Positive and Negative predictive values were 3.11% and 99.52%, respectively. Conclusion: In view of these results, we can conclude that the TST can be used for tuberculosis diagnosis with a good sensitivity and specificity. However, the skin induration measurement and its interpretation is operator dependent and remains difficult and subjective. The combination of the TST with another test such as the Quantiferon test would be a good alternative.Keywords: tuberculosis, tuberculin skin test, ROC curve, cut-off
Procedia PDF Downloads 678040 Effect Mechanisms of Aromatic Plants: Effects on Intestinal Health and Broiler Feeding
Authors: Ozlem Durna Aydin, Gultekin Yildiz
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Antibiotics are microbial metabolites with low molecular weight produced by fungi and algae, inhibiting the development of other microorganisms even in low growth. Antibiotics have been used as growth factors in animal feeds for many years. They prohibited; because of increased residue problem and increased resistance to antibiotics in bacteria due to prolonged use. Aromatic plants and extracts have attracted the attention of scientists nowadays due to positive reasons such as confidence of the community to the products those are coming from nature, desire to consume, and no residue problems. Plant extracts are obtained from aromatic plants, and they come forward with antifungal, antibacterial, antiviral, antioxidant and antilipidemic properties. It has been stated that intestinal histomorphology and microbiosis are positively affected by the use of plant extract in feeds. In the present day, aromatic plants and extracts are a remarkable research field with intriguing unknowns in the field of animal nutrition, and they continue to exist in the journal in vitro and in vivo studies.Keywords: aromatic plant, broilers, extract mechanism of action, intestinal health
Procedia PDF Downloads 1668039 Simple Modified Method for DNA Isolation from Lyophilised Cassava Storage Roots (Manihot esculenta Crantz.)
Authors: P. K. Telengech, K. Monjero, J. Maling’a, A. Nyende, S. Gichuki
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There is need to identify an efficient protocol for use in extraction of high quality DNA for purposes of molecular work. Cassava roots are known for their high starch content, polyphenols and other secondary metabolites which interfere with the quality of the DNA. These factors have negative interference on the various methodologies for DNA extraction. There is need to develop a simple, fast and inexpensive protocol that yields high quality DNA. In this improved Dellaporta method, the storage roots are lyophilized to reduce the water content; the extraction buffer is modified to eliminate the high polyphenols, starch and wax. This simple protocol was compared to other protocols intended for plants with similar secondary metabolites. The method gave high yield (300-950ng) and pure DNA for use in PCR analysis. This improved Dellaporta protocol allows isolation of pure DNA from starchy cassava storage roots.Keywords: cassava storage roots, dellaporta, DNA extraction, lyophilisation, polyphenols secondary metabolites
Procedia PDF Downloads 3638038 Change Detection Analysis on Support Vector Machine Classifier of Land Use and Land Cover Changes: Case Study on Yangon
Authors: Khin Mar Yee, Mu Mu Than, Kyi Lint, Aye Aye Oo, Chan Mya Hmway, Khin Zar Chi Winn
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The dynamic changes of Land Use and Land Cover (LULC) changes in Yangon have generally resulted the improvement of human welfare and economic development since the last twenty years. Making map of LULC is crucially important for the sustainable development of the environment. However, the exactly data on how environmental factors influence the LULC situation at the various scales because the nature of the natural environment is naturally composed of non-homogeneous surface features, so the features in the satellite data also have the mixed pixels. The main objective of this study is to the calculation of accuracy based on change detection of LULC changes by Support Vector Machines (SVMs). For this research work, the main data was satellite images of 1996, 2006 and 2015. Computing change detection statistics use change detection statistics to compile a detailed tabulation of changes between two classification images and Support Vector Machines (SVMs) process was applied with a soft approach at allocation as well as at a testing stage and to higher accuracy. The results of this paper showed that vegetation and cultivated area were decreased (average total 29 % from 1996 to 2015) because of conversion to the replacing over double of the built up area (average total 30 % from 1996 to 2015). The error matrix and confidence limits led to the validation of the result for LULC mapping.Keywords: land use and land cover change, change detection, image processing, support vector machines
Procedia PDF Downloads 1398037 Identification of Odorant Receptors through the Antennal Transcriptome of the Grapevine Pest, Lobesia botrana (Lepidoptera: Tortricidae)
Authors: Ricardo Godoy, Herbert Venthur, Hector Jimenez, Andres Quiroz, Ana Mutis
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In agriculture, grape production has great economic importance at global level, considering that in 2013 it reached 7.4 million hectares (ha) covered by plantations of this fruit worldwide. Chile is the number one exporter in the world with 800,000 tons. However, these values have been threatened by the attack of the grapevine moth, Lobesia botrana (Denis & Schiffermuller) (Lepidoptera: Tortricidae), since its detection in 2008. Nowadays, the use of semiochemicals, in particular the major component of the sex pheromone, (E,Z)-7.9-dodecadienil acetate, are part of mating disruption methods to control L. botrana. How insect pests can recognize these molecules, is being part of huge efforts to deorphanize their olfactory mechanism at molecular level. Thus, an interesting group of proteins has been identified in the antennae of insects, where odorant-binding proteins (OBPs) are known by transporting molecules to odorant receptors (ORs) and a co-receptor (ORCO) causing a behavioral change in the insect. Other proteins such as chemosensory proteins (CSPs), ionotropic receptors (IRs), odorant degrading enzymes (ODEs) and sensory neuron membrane proteins (SNMPs) seem to be involved, but few studies have been performed so far. The above has led to an increasing interest in insect communication at a molecular level, which has contributed to both a better understanding of the olfaction process and the design of new pest management strategies. To date, it has been reported that the ORs can detect one or a small group of odorants in a specific way. Therefore, the objective of this study is the identification of genes that encode these ORs using the antennal transcriptome of L. botrana. Total RNA was extracted for females and males of L. botrana, and the antennal transcriptome sequenced by Next Generation Sequencing service using an Illumina HiSeq2500 platform with 50 million reads per sample. Unigenes were assembled using Trinity v2.4.0 package and transcript abundance was obtained using edgeR. Genes were identified using BLASTN and BLASTX locally installed in a Unix system and based on our own Tortricidae database. Those Unigenes related to ORs were characterized using ORFfinder and protein Blastp server. Finally, a phylogenetic analysis was performed with the candidate amino acid sequences for LbotORs including amino acid sequences of other moths ORs, such as Bombyx mori, Cydia pomonella, among others. Our findings suggest 61 genes encoding ORs and one gene encoding an ORCO in both sexes, where the greatest difference was found in the OR6 because of the transcript abundance according to the value of FPKM in females and males was 1.48 versus 324.00. In addition, according to phylogenetic analysis OR6 is closely related to OR1 in Cydia pomonella and OR6, OR7 in Epiphyas postvittana, which have been described as pheromonal receptors (PRs). These results represent the first evidence of ORs present in the antennae of L. botrana and a suitable starting point for further functional studies with selected ORs, such as OR6, which is potentially related to pheromonal recognition.Keywords: antennal transcriptome, lobesia botrana, odorant receptors (ORs), phylogenetic analysis
Procedia PDF Downloads 2018036 Comparison of Traditional and Green Building Designs in Egypt: Energy Saving
Authors: Hala M. Abdel Mageed, Ahmed I. Omar, Shady H. E. Abdel Aleem
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This paper describes in details a commercial green building that has been designed and constructed in Marsa Matrouh, Egypt. The balance between homebuilding and the sustainable environment has been taken into consideration in the design and construction of this building. The building consists of one floor with 3 m height and 2810 m2 area while the envelope area is 1400 m2. The building construction fulfills the natural ventilation requirements. The glass curtain walls are about 50% of the building and the windows area is 300 m2. 6 mm greenish gray tinted temper glass as outer board lite, 6 mm safety glass as inner board lite and 16 mm thick dehydrated air spaces are used in the building. Visible light with 50% transmission, 0.26 solar factor, 0.67 shading coefficient and 1.3 W/m2.K thermal insulation U-value are implemented to realize the performance requirements. Optimum electrical distribution for lighting system, air conditions and other electrical loads has been carried out. Power and quantity of each type of the lighting system lamps and the energy consumption of the lighting system are investigated. The design of the air conditions system is based on summer and winter outdoor conditions. Ventilated, air conditioned spaces and fresh air rates are determined. Variable Refrigerant Flow (VRF) is the air conditioning system used in this building. The VRF outdoor units are located on the roof of the building and connected to indoor units through refrigerant piping. Indoor units are distributed in all building zones through ducts and air outlets to ensure efficient air distribution. The green building energy consumption is evaluated monthly all over one year and compared with the consumed energy in the non-green conditions using the Hourly Analysis Program (HAP) model. The comparison results show that the total energy consumed per year in the green building is about 1,103,221 kWh while the non-green energy consumption is about 1,692,057 kWh. In other words, the green building total annual energy cost is reduced from 136,581 $ to 89,051 $. This means that, the energy saving and consequently the money-saving of this green construction is about 35%. In addition, 13 points are awarded by applying one of the most popular worldwide green energy certification programs (Leadership in Energy and Environmental Design “LEED”) as a rating system for the green construction. It is concluded that this green building ensures sustainability, saves energy and offers an optimum energy performance with minimum cost.Keywords: energy consumption, energy saving, green building, leadership in energy and environmental design, sustainability
Procedia PDF Downloads 3008035 Solid Polymer Electrolyte Prepared From Nostoc Commune Cyanobacteria Exopolysaccharides
Authors: Fernando G. Torres, Omar P. Troncoso
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A wide range of bacteria synthesizes and secretes polymeric substances composed of a mixture of high-molecular-mass heteropolysaccharides. Nostoc commune cyanobacteria grow in colonial spherules of 10-20 mm in diameter. These spherules are filled with an internal gel made from a variety of polysaccharides known as Nostoc commune exopolysaccharides (NCE). In this paper, we report the use of these exopolysaccharides as a raw material for the preparation of a solid polymer electrolyte. Ammonium iodide and 1-butyl-3-methylimidazolium chloride ([Bmim]Cl) salts were used to provide NCE films with ionic conductivity. In addition, a carboxymethylation treatment was used to further increase the conductivity of NCE films. The structural characterization of the NCE films was assessed by FTIR, XRD, and DSC tests. Broadband dielectric spectroscopy (BDS) and dielectric thermal analysis (DETA) were used to evaluate the ionic conductivity of the samples. The results showed that NCE can be used to prepare solid polymer electrolyte films and that carboxymethylation improves their ionic conductivity. These NCE films can be used in the development of novel energy storage devices such as flat batteries or supercapacitors.Keywords: polymer electrolyte, Nostoc commune, cyanobacteria, exopolysaccharides
Procedia PDF Downloads 2148034 Seed Germination and Recovery Responses of Suaeda Heterophylla to Abiotic Stresses
Authors: Abdul Hameed, Muhammad Zaheer Ahmed, Salman Gulzar, Bilquees Gul, Jan Alam, Ahmad K. Hegazy, Abdel Rehman A. Alatar, M. Ajmal Khan
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Seed germination and recovery from salt stress of an annual halophyte Suaeda heterophylla (Kar. and Kir.) Bunge to different iso-osmotic concentrations (0, -0.46, -0.92, -1.38, -1.84, and -2.30 MPa) of NaCl and PEG-6000 at 15/25, 20/30 and 25/35°C in both 12-h temperature and light regimes and in complete darkness were studied. Maximum number of seeds germinated in distilled water and increase in concentrations of both NaCl and PEG-6000 decreased germination at all temperature regimes, light and dark conditions, with higher inhibition in NaCl than PEG-6000. Recovery of germination and viability of seeds were lower in NaCl than PEG-6000 both in the light and dark. Moderate alternate temperatures (20/30°C) and 12-h photoperiod were found to be the optimal for seed germination and recovery. Better seed germination of S. heterophylla when osmotic potential caused both by NaCl and PEG 6000 is lower, temperature regime of 20/30°C and light regime is for 12 h.Keywords: seed germination, abiotic stresses, Suaeda heterophylla, molecular biology
Procedia PDF Downloads 4388033 An Examination of the Impact of Sand Dunes on Soils, Vegetation and Water Resources as the Major Means of Livelihood in Gada Local Government Area of Sokoto State, Nigeria
Authors: Abubakar Aminu
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Sand dunes, as a major product of desertification, is well known to affect soil resources, water resources and vegetation, especially in arid and semi-arid region; this scenario disrupt the livelihood security of people in the affected areas. The research assessed the episode of sand dune accumulation on water resources, soil and vegetation in Gada local government of Sokoto State, Nigeria. In this paper, both qualitative and quantitative methods were used to generate data which was analyzed and discussed. The finding of the paper shows that livelihood was affected by accumulations of sand dunes as water resources and soils were affected negatively thereby reducing crop yields and making livestock domestication a very difficult and expensive task; the finding also shows that 60% of the respondents agreed to planting of trees as the major solution to combat sand dunes accumulation. However, the soil parameters tested indicated low Organic carbon, low Nitrogen, low Potassium, Calcium and Phosphorus but higher values were recorded in Sodium and Cation exchange capacity which served as evidence of the high or strong aridity nature of the soil in the area. In line with the above, the researcher recommended a massive tree planting campaign to curtail desertification as well as using organic manures for higher agricultural yield and as such, improvement in livelihood security.Keywords: soils, vegetatio, water, desertification
Procedia PDF Downloads 728032 A Phylogenetic Analysis and Effect of NO₃ Regime on the Level of N-3 Polyunsaturated Fatty Acids in Thalassiosira weissflogii Isolated from Caspian Sea
Authors: Ehsan Etesami, Mostafa Noroozi
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Thalassiosira weissflogii with proper size and nutrition value specially PUFA n-3 has been widely used in bivalve shellfish larviculture and shrimp industries. This diatom was isolated from Caspian Sea and identified with morphology and molecular characters. T. weissflogii was cultivated in normal and nitrogen deficiency F2 medium during 18 to 30 days, in addition, the growth indices, total lipid, and EPA-DHA content were elucidated. The growth indices of the cells decreased during the stress experiments while the total lipid levels increased during prolonged culturing (30 days). The maximum level of C20:5 was calculated as 8.8 (%TFA) in normal condition during 30 days; however, the combination of N- deficiency condition with prolonged culturing led to the increase of the level of C22:6 from 3.5 to 12.63 (%TFA). The concept of N-deficiency along with prolonged culturing of Thalassiosira weissflogii can improve PUFA n-3 content in order to use in shellfish and shrimp industries.Keywords: DHA, Thalassiosira weissflogii, nitrogen deficiency, EPA, fatty acids, aquafeed
Procedia PDF Downloads 1418031 Challenges to Ensure Food Safety through Sanitation and Hygiene Coverage in Bangladesh
Authors: Moshiur Rahman, Tahmida Jakia
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Bangladesh, a densely populated South Asian country is home to more than 160 million people. In two decades ago, the people of this developing nation drank heavily contaminated surface water. Over the past thirty years, the country, and its development partners, has undertaken extensive efforts to provide microbiologically safe groundwater based drinking water through the use of tube-wells. About 85% of the people now drink tube-well water from about 11 million tube-wells/hand pumps. However, diarrhoeal and other water-related diseases are still reported among the major causes of morbidity and mortality among Bangladeshi children. This implies that the mode of transmission of pathogens through water and/or other modes continue. In addition, massive scale arsenic contamination has been recently reported in the ground water. Thirty five million people may be at risk of consuming arsenic contaminated water exceeding 0.05 mg/l in Bangladesh. Drinking of arsenic contaminated water has been linked with skin problems, cancer, cardiovascular diseases, neurological diseases, eye problems, cancer of the internal organs, and other diseases. In the study area, Narail district, recent investigations about existing water quality situations indicated presence of low to high levels of arsenic, salinity, iron, manganese and bacteriological contamination risks. As challenges for safe water exist; it is likely that sanitation and food hygiene practices are poor which lead threat to ensure food security.The main attempt of this study is to find out the challenges to ensure food security andprovide probable solutions to ensure food safety towards 0.7 million of people in study area. A survey has been conducted at Lohagara and Kalia sub district of Narail district with a pretested questionnaire. Primary data are collected through a questionnaire, while secondary data are collected from pertinent offices as well as academic journals. FGD has also been done to know the knowledge regarding water, sanitation as well as food preparation and consumption practice of community people in study area. The major focus of this study is to assess the state of sanitation and food hygiene condition of rural people. It is found that most of the villagers have lack of knowledge about food safety. Open defecation rate is high which lead threat to ensure food security.Keywords: food safety, challenges, hygiene, Bangladesh
Procedia PDF Downloads 3348030 Study on the Effect of Weather Variables on the Spider Abundance in Two Ecological Zones of Ogun State, Nigeria
Authors: Odejayi Adedayo Olugbenga, Aina Adebisi
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Weather variables (rainfall and temperature) affect the diversity and abundance of both fauna and flora species. This study compared the weather variables with spider abundance in two ecological zones of Ogun State, Nigeria namely Ago-iwoye (Rainforest) in the Ijebu axis and Aiyetoro (Derived Savannah) in the Yewa axis. Seven study sites chosen by Simple Random Sampling in each ecosystem were used for the study. In each sampling area, a 60 m x 120 m land area was marked and sampled, spider collection techniques were; hand picking, use of sweep netting, and Pitfall trap. Adult spiders were identified to the species level. Species richness was estimated by a non-parametric species estimator while the diversity of spider species was assessed by Simpson Diversity Index and Species Richness by One-way Analysis of Variance. Results revealed that spiders were more abundant in rainforest zones than in derived savannah ecosystems. However, the pattern of spider abundance in rainforest zone and residential areas were similar. During high temperatures, the activities of spiders tended to increase according to this study. In contrast, results showed that there was a negative correlation between rainfall and spider species abundance in addition to a negative and weak correlation between rainfall and species richness. It was concluded that heavy downpour has lethal effects on both immature and sometimes matured spiders, which could lead to the extinction of some unknown species of spiders. Tree planting should be encouraged, as this shelters the spider.Keywords: spider, abundance, species richness, species diversity
Procedia PDF Downloads 928029 Tricalcium Phosphate-Chitosan Composites for Tissue Engineering Applications
Authors: G. Voicu, C. D. Ghitulica, A. Cucuruz, C. Busuioc
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In the field of tissue engineering, the compositional and microstructural features of the employed materials play an important role, with implications on the mechanical and biological behaviour of the medical devices. In this context, the development of calcium phosphate-natural biopolymer composites represents a choice of many scientific groups. Thus, tricalcium phosphate powders were synthesized by a wet method, namely co-precipitation, starting from high purity reagents. Moreover, the substitution of calcium with magnesium have been approached, in the 5-10 wt.% range. Afterwards, the phosphate powders were integrated into two types of composites with chitosan, different from morphological point of view. First, 3D porous scaffolds were obtained by a freeze-drying procedure. Second, uniform compact films were achieved by film casting. The influence of chitosan molecular weight (low, medium and high), as well as phosphate powder to polymer ratio (1:1 and 1:2) on the morphological properties, were analysed in detail. In conclusion, the reported biocomposites, prepared by a straightforward route are suitable for bone substitution or repairing applications.Keywords: bone reconstruction, chitosan, composite scaffolds, tricalcium phosphate
Procedia PDF Downloads 2448028 Bioactivities and Phytochemical Studies of Petroleum Ether Extract of Pleiogynium timorense Bark
Authors: Gehan F. Abdel Raoof, Ataa A. Said, Khaled Y. Mohamed, Hala M. Mohammed
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Pleiogynium timorense(DC.) Leenh is one of the therapeutically active plants belonging to the family Anacardiaceae. The bark of Pleiogynium timorense needs further studies to investigate its phytochemical and biological activities. This work was carried out to investigate the chemical composition of petroleum ether extract of Pleiogynium timorense bark as well as to evaluate the analgesic and anti-inflammatory activities. The unsaponifiable matter and fatty acid methyl esters were analyzed by Gas chromatography–mass spectrometry (GC-MS). Moreover, analgesic and anti-inflammatory activities were evaluated using acetic acid-induced writhing test and carrageen hind paw oedema models in rats, respectively. The results showed that twenty one compounds in the unsaponifiable fraction were identified representing 92.54 % of the total beak area, the major compounds were 1-Heptene (35.32%), Butylated hydroxy toluene (19.42%) and phytol (12.53%), whereas fifteen compounds were identified in the fatty acid methyl esters fraction representing 94.15% of the total identified peak area. The major compounds were 9-Octadecenoic acid methyl ester (35.34%) and 9,12-Octadecadienoic acid methyl ester (29.32%). Moreover, petroleum ether extract showed a significant reduction in pain and inflammation in a dose dependent manner. This study aims to be the first step toward the use of petroleum ether extract of Pleiogynium timorense bark as analgesic and anti-inflammatory drug.Keywords: analgesic, anti-inflammatory, bark, petroleum ether extract, Pleiogynium timorense
Procedia PDF Downloads 1698027 Design with Nature: Vernacular Buildings Adaptation to Sand Landforms in Sahara Desert
Authors: Mohammed Sherzad
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The Sahara desert covers third of the total surface of Africa with a quarter of this area within the national boundaries of Algeria. Sand drift and deposition is considered one of the major factors of the desertification process in the area. It is estimated that a third of the world's hot arid lands are covered by aeolian sand deposits, forming extensive sand bedforms. The Gourrara region in the Grand Erg Occidental (west of Algerian Sahara) and the region of Souf in the Grand Erg Oriental (east of Algerian Sahara) have been chosen as case studies. These were significant cultural and trading centers for many centuries despite their remote location and their harsh desert environment particularly solar radiation and sand drift and deposition. The architecture of the sustained vernacular settlements in each of the two regions has unique design features for this environment. So do the irrigation systems used - palm groves and the foggara system for capturing and distributing groundwater. However, the ecological balance which enabled the Saharans to live with the desert has been upset. New buildings often use technology based on models imported or imposed from areas that climatically have little in common. These make the inhabitants live ‘in the desert’ rather than ‘with the desert’. This paper will describe the qualities of the vernacular architecture and demonstrate its effectiveness and adaptability to the region’s harsh desert environment in comparison with contemporary buildings. Developing design guides and approaches based on lessons from the traditional architecture is important to ensure sustained livelihoods of the inhabitants in these areas.Keywords: vernacular architecture, desert architecture, hot climate, aeolian sand deposition
Procedia PDF Downloads 4658026 An AFM Approach of RBC Micro and Nanoscale Topographic Features During Storage
Authors: K. Santacruz-Gomez, E. Silva-Campa, S. Álvarez-García, V. Mata-Haro, D. Soto-Puebla, M. Pedroza-Montero
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Blood gamma irradiation is the only available method to prevent transfusion-associated graft versus host disease (TA-GVHD). However, when blood is irradiated, determine blood shelf time is crucial. Non-irradiated blood has a self-time from 21 to 35 days when is preserved with an anticoagulated solution and stored at 4°C. During their storage, red blood cells (RBC) undergo a series of biochemical, biomechanical and molecular changes involving what is known as storage lesion (SL). SL include loss of structural integrity of RBC, a decrease of 2,3-diphosphatidylglyceric acid levels, and an increase of both ion potassium concentration and hemoglobin (Hb). On the other hand, Atomic force Microscopy (AFM) represents a versatile tool for a nano-scale high-resolution topographic analysis in biological systems. In order to evaluate SL in irradiated and non-irradiated blood, RBC topography and morphometric parameters were obtained from an AFM XE-BIO system. Cell viability was followed using flow cytometry. Our results showed that early markers as nanoscale roughness, allow us to evaluate blood quality since another perspective.Keywords: AFM, blood γ-irradiation, roughness, storage lesion
Procedia PDF Downloads 5338025 Urban Enclaves Caused by Migration: Little Aleppo in Ankara, Turkey
Authors: Sezen Aslan, N. Aydan Sat
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The society of 21st century constantly faces with complex otherness that emerges in various forms and justifications. Otherness caused by class, race or ethnicity inevitably reflects to urban areas, and in this way, cities are diversified into totally self-centered and closed-off urban enclaves. One of the most important dynamics that creates otherness in contemporary society is migration. Immigration on an international scale is one of the most important events that have reshaped the world, and the number of immigrants in the world is increasing day by day. Forced migration and refugee statements constitute the major part of countries' immigration policies and practices. Domestic problems such as racism, violence, war, censorship and silencing, attitudes contrary to human rights, different cultural or religious identities cause populations to migrate. Immigration is one of the most important reasons for the formation of urban enclaves within cities. Turkey, which was used to face a higher rate of outward migration, has begun to host immigrant groups from foreign countries. 1980s is the breaking point about the issue as a result of internal disturbances in the Middle East. After Iranian, Iraqi and Afghan immigrants, Turkey faces the largest external migration in its story with Syrian population. Turkey has been hosting approximate three million Syrian people after Syrian Civil War which started in 2011. 92% of Syrian refugees are currently living in different urban areas in Turkey instead of camps. Syrian refugees are experiencing a spontaneous spatiality due to the lack of specific settlement and housing policies of the country. This spontaneity is one of the most important factors in the creation of urban enclaves. From this point of view, the aim of this study is to clarify processes that lead the creation of urban enclaves and to explain socio-spatial effects of these urban enclaves to the other parts of the cities. Ankara, which is one of the most registered Syrian hosting Province in Turkey, is selected as a case study area. About 55% of the total Syrian population lives in the Altındağ district in Ankara. They settled specifically in two neighborhoods in Altındağ district, named as Önder and Ulubey. These neighborhoods are old slum areas, and they were evacuated due to urban renewal on the same dates with the migration of the Syrians. Before demolition of these old slums, Syrians are settled into them as tenants. In the first part of the study, a brief explanation of the concept of urban enclave, its occurrence parameters and possible socio-spatial threats, examples from previous immigrant urban enclaves caused internal migration will be given. Emergence of slums, planning history and social processes in the case study area will be described in the second part of the study. The third part will be focused on the Syrian refugees and their socio-spatial relationship in the case study area and in-depth interviews with refugees and spatial analysis will be realized. Suggestions for the future of the case study area and recommendations to prevent immigrant groups from social and spatial exclusion will be discussed in the conclusion part of the study.Keywords: migration, immigration, Syrian refugees, urban enclaves, Ankara
Procedia PDF Downloads 2088024 The Use of the TRIGRS Model and Geophysics Methodologies to Identify Landslides Susceptible Areas: Case Study of Campos do Jordao-SP, Brazil
Authors: Tehrrie Konig, Cassiano Bortolozo, Daniel Metodiev, Rodolfo Mendes, Marcio Andrade, Marcio Moraes
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Gravitational mass movements are recurrent events in Brazil, usually triggered by intense rainfall. When these events occur in urban areas, they end up becoming disasters due to the economic damage, social impact, and loss of human life. To identify the landslide-susceptible areas, it is important to know the geotechnical parameters of the soil, such as cohesion, internal friction angle, unit weight, hydraulic conductivity, and hydraulic diffusivity. The measurement of these parameters is made by collecting soil samples to analyze in the laboratory and by using geophysical methodologies, such as Vertical Electrical Survey (VES). The geophysical surveys analyze the soil properties with minimal impact in its initial structure. Statistical analysis and mathematical models of physical basis are used to model and calculate the Factor of Safety for steep slope areas. In general, such mathematical models work from the combination of slope stability models and hydrological models. One example is the mathematical model TRIGRS (Transient Rainfall Infiltration and Grid-based Regional Slope- Stability Model) which calculates the variation of the Factor of Safety of a determined study area. The model relies on changes in pore-pressure and soil moisture during a rainfall event. TRIGRS was written in the Fortran programming language and associates the hydrological model, which is based on the Richards Equation, with the stability model based on the principle of equilibrium limit. Therefore, the aims of this work are modeling the slope stability of Campos do Jordão with TRIGRS, using geotechnical and geophysical methodologies to acquire the soil properties. The study area is located at southern-east of Sao Paulo State in the Mantiqueira Mountains and has a historic landslide register. During the fieldwork, soil samples were collected, and the VES method applied. These procedures provide the soil properties, which were used as input data in the TRIGRS model. The hydrological data (infiltration rate and initial water table height) and rainfall duration and intensity, were acquired from the eight rain gauges installed by Cemaden in the study area. A very high spatial resolution digital terrain model was used to identify the slopes declivity. The analyzed period is from March 6th to March 8th of 2017. As results, the TRIGRS model calculates the variation of the Factor of Safety within a 72-hour period in which two heavy rainfall events stroke the area and six landslides were registered. After each rainfall, the Factor of Safety declined, as expected. The landslides happened in areas identified by the model with low values of Factor of Safety, proving its efficiency on the identification of landslides susceptible areas. This study presents a critical threshold for landslides, in which an accumulated rainfall higher than 80mm/m² in 72 hours might trigger landslides in urban and natural slopes. The geotechnical and geophysics methods are shown to be very useful to identify the soil properties and provide the geological characteristics of the area. Therefore, the combine geotechnical and geophysical methods for soil characterization and the modeling of landslides susceptible areas with TRIGRS are useful for urban planning. Furthermore, early warning systems can be developed by combining the TRIGRS model and weather forecast, to prevent disasters in urban slopes.Keywords: landslides, susceptibility, TRIGRS, vertical electrical survey
Procedia PDF Downloads 1738023 Spatial Integration at the Room-Level of 'Sequina' Slum Area in Alexandria, Egypt
Authors: Ali Essam El Shazly
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The slum survey of 'Sequina' area in Alexandria details the building rooms of twenty-building samples according to the integral measure of space syntax. The essence of room organization sets the most integrative 'visitor' domain between the 'inhabitant' wings of less integrated 'parent' than the 'children' structure with visual ring of 'balcony' space. Despite the collective real relative asymmetry of 'pheno-type' aggregation, the relative asymmetry of individual layouts reveals 'geno-type' structure of spatial diversity. The multifunction of rooms optimizes the integral structure of graph and visibility merge, which contrasts with the deep tailing structure of distinctive social domains. The most integrative layout inverts the geno-type into freed rooms of shallow 'inhabitant' domain against the off-centered 'visitor' space, while the most segregated layout further restricts the pheno-type through isolated 'visitor' from 'inhabitant' domains across the 'staircase' public domain. The catalyst 'kitchen & living' spaces demonstrate multi-structural dimensions among the various social domains. The former ranges from most exposed central integrity to the most hidden 'motherhood' territories. The latter, however, mostly integrates at centrality or at the further ringy 'childern' domain. The study concludes social structure of spatial integrity for redevelopment, which is determined through the micro-level survey of rooms with integral dimensions.Keywords: Alexandria, Sequina slum, spatial integration, space syntax
Procedia PDF Downloads 4398022 Developing Pandi-Tekki to Tourism Destination in Tanglang, Billiri Local Government Area, Gombe State, Nigeria
Authors: Sanusi Abubakar Sadiq
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Despite the significance of tourism as a key revenue earner and employment generator, it is still being disregarded in many areas. The prospects of existing resources could boost development in communities; region, etc. are less used. This study is carried out with the view of developing Pandi-Tekki in Tanglang in Billiri Local Government Area as a Tourism Destination. It was primarily aimed at identifying features of Pandi-Tekki that could be developed into tourism attraction and suggest ways of developing the prospective site into a tourism destination, as well as exploring its possible contribution to tourism sector in Gombe State. Literature was reviewed based on relevant published materials. Data was collected through the use of qualitative and quantitative methods which include personal observation and structured questionnaire. Data was analyzed using the statistical package for the social sciences (SPSS) software. Result based on the data collected shows that Pandi-Tekki has potentials that can be developed as an attraction. The result also shows that the local community perceives tourism as a good development that will open them up to the entire world and also generate revenue to stimulate their economy. Conclusions were drawn based on the findings with regard to the analysis carried out in this research. It was discovered that Pandi-Tekki can be developed as a tourism destination, and there will be a great success towards achieving the aim and objectives of the development. Therefore, recommendations were made on creating awareness on the need to develop Pandi-Tekki as a Tourism Destination and the need for government to provide tourism facilities at the destination since it is a public outfit.Keywords: attraction, destination, developing, features
Procedia PDF Downloads 2878021 Combination of Plantar Pressure and Star Excursion Balance Test for Evaluation of Dynamic Posture Control on High-Heeled Shoes
Authors: Yan Zhang, Jan Awrejcewicz, Lin Fu
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High-heeled shoes force the foot into plantar flexion position resulting in foot arch rising and disturbance of the articular congruence between the talus and tibiofibular mortice, all of which may increase the challenge of balance maintenance. Plantar pressure distribution of the stance limb during the star excursion balance test (SEBT) contributes to the understanding of potential sources of reaching excursions in SEBT. The purpose of this study is to evaluate the dynamic posture control while wearing high-heeled shoes using SEBT in a combination of plantar pressure measurement. Twenty healthy young females were recruited. Shoes of three heel heights were used: flat (0.8 cm), low (4.0 cm), high (6.6 cm). The testing grid of SEBT consists of three lines extending out at 120° from each other, which were defined as anterior, posteromedial, and posterolateral directions. Participants were instructed to stand on their dominant limb with the heel in the middle of the testing grid and hands on hips and to reach the non-stance limb as far as possible towards each direction. The distal portion of the reaching limb lightly touched the ground without shifting weight. Then returned the reaching limb to the beginning position. The excursion distances were normalized to leg length. The insole plantar measurement system was used to record peak pressure, contact area, and pressure-time integral of the stance limb. Results showed that normalized excursion distance decreased significantly as heel height increased. The changes of plantar pressure in SEBT as heel height increased were more obvious in the medial forefoot (MF), medial midfoot (MM), rearfoot areas. At MF, the peak pressure and pressure-time integral of low and high shoes increased significantly compared with that of flat shoes, while the contact area decreased significantly as heel height increased. At MM, peak pressure, contact area, and pressure-time integral of high and low shoes were significantly lower than that of flat shoes. To reduce posture instability, the stance limb plantar loading shifted to medial forefoot. Knowledge of this study identified dynamic posture control deficits while wearing high-heeled shoes and the critical role of the medial forefoot in dynamic balance maintenance.Keywords: dynamic posture control, high-heeled shoes, plantar pressure, star excursion balance test.
Procedia PDF Downloads 1358020 The Effects of Inferior Tilt Fixation on a Glenoid Components in Reverse Shoulder-Arthroplasty
Authors: Soo Min Kim, Soo-Won Chae, Soung-Yon Kim, Haea Lee, Ju Yong Kang, Juneyong Lee, Seung-Ho Han
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Reverse total shoulder arthroplasty (RTSA) has become an effective treatment option for cuff tear arthropathy and massive, irreparable rotator cuff tears and indications for its use are expanding. Numerous methods for optimal fixation of the glenoid component have been suggested, such as inferior overhang, inferior tilt, to maximize initial fixation and prevent glenoid component loosening. The inferior tilt fixation of a glenoid component has been suggested, which is expected to decrease scapular notching and to improve the stability of a glenoid component fixation in reverse total shoulder arthroplasty. Inferior tilt fixation of the glenoid component has been suggested, which can improve stability and, because it provides the most uniform compressive forces and imparts the least amount of tensile forces and micromotion, reduce the likelihood of mechanical failure. Another study reported that glenoid component inferior tilt improved impingement-free range of motion as well as minimized the scapular notching. Several authors have shown that inferior tilt of a glenoid component reduces scapular notching. However, controversy still exists regarding its importance in the literature. In this study the influence of inferior tilt fixation on the primary stability of a glenoid component has been investigated. Finite element models were constructed from cadaveric scapulae and glenoid components were implanted with neutral and 10° inferior tilts. Most previous biomechanical studies regarding the effect of glenoid component inferior tilt used a solid rigid polyurethane foam or sawbones block, not cadaveric scapulae, to evaluate the stability of the RTSA. Relative micromotions at the bone-glenoid component interface, and the distribution of bone stresses under the glenoid component and around the screws were analyzed and compared between neutral and 10° inferior tilt groups. Contact area between bone and screws and cut surface area of the cancellous bone exposed after reaming of the glenoid have also been investigated because of the fact that cancellous and cortical bone thickness vary depending on the resection level of the inferior glenoid bone. The greater relative micromotion of the bone-glenoid component interface occurred in the 10° inferior tilt group than in the neutral tilt group, especially at the inferior area of the bone-glenoid component interface. Bone stresses under the glenoid component and around the screws were also higher in the 10° inferior tilt group than in the neutral tilt group, especially at the inferior third of the glenoid bone surface under the glenoid component and inferior scapula. Thus inferior tilt fixation of the glenoid component may adversely affect the primary stability and longevity of the reverse total shoulder arthroplasty.Keywords: finite element analysis, glenoid component, inferior tilt, reverse total shoulder arthroplasty
Procedia PDF Downloads 2868019 Body, Experience, Sense, and Place: Past and Present Sensory Mappings of Istiklal Street in Istanbul
Authors: Asiye Nisa Kartal
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An attempt to recognize the undiscovered bounds of Istiklal Street in Istanbul between its sensory experiences (intangible qualities) and physical setting (tangible qualities) could be taken as the first inspiration point for this study. ‘The dramatic physical changes’ and ‘their current impacts on sensory attributions’ of Istiklal Street have directed this study to consider the role of changing the physical layout on sensory dimensions which have a subtle but important role in the examination of urban places. The public places have always been subject to transformation, so in the last years, the changing socio-cultural structure, economic and political movements, law and city regulations, innovative transportation and communication activities have resulted in a controversial modification of Istanbul. And, as the culture, entertainment, tourism, and shopping focus of Istanbul, Istiklal Street has witnessed different changing stages within the last years. In this process, because of the projects being implemented, many buildings such as cinemas, theatres, and bookstores have restored, moved, converted, closed and demolished which have been significant elements in terms of the qualitative value of this area. And, the multi-layered socio-cultural, and architectural structure of Istiklal Street has been changing in a dramatical and controversial way. But importantly, while the physical setting of Istiklal Street has changed, the transformation has not been spatial, socio-cultural, economic; avoidably the sensory dimensions of Istiklal Street which have great importance in terms of intangible qualities of this area have begun to lose their distinctive features. This has created the challenge of this research. As the main hypothesis, this study claims that the physical transformations have led to change in the sensory characteristic of Istiklal Street, therefore the Sensescape of Istiklal Street deserve to be recorded, decoded and promoted as expeditiously as possible to observe the sensory reflections of physical transformations in this area. With the help of the method of ‘Sensewalking’ which is an efficient research tool to generate knowledge on sensory dimensions of an urban settlement, this study suggests way of ‘mapping’ to understand how do ‘changes of physical setting’ play role on ‘sensory qualities’ of Istiklal Street which have been changed or lost over time. Basically, this research focuses on the sensory mapping of Istiklal Street from the 1990s until today to picture, interpret, criticize the ‘sensory mapping of Istiklal Street in present’ and the ‘sensory mapping of Istiklal Street in past’. Through the sensory mapping of Istiklal Street, this study intends to increase the awareness about the distinctive sensory qualities of places. It is worthwhile for further studies that consider the sensory dimensions of places especially in the field of architecture.Keywords: Istiklal street, sense, sensewalking, sensory mapping
Procedia PDF Downloads 1778018 Integrated Watershed Management Practice in Chelchai Hyrcanian Forests in the North of Iran
Authors: Mashad Maramaei, Behrooz Chogan, Reza Ahmadi
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Human health and the health of his watershed are inseparable. This is because a watershed is an interconnected system of "land", "water", "air" and "life". Nowadays, most of the world's watersheds show symptoms of unhealthiness and require a prompt solution. It is believed that suitable solution is a participatory and Integrated Watershed Management (IWM). In recent decades the Hyrcanian forests in the north of Iran, which belongs to the end of the third geological era, are suffering from many environmental challenges such as land degradation, increasing trends of flood, drought and accelerated soil erosion. These challenges in the main forested area of the country impose many tangible and intangible damages and human losses. This is despite the fact that in the past decades, forestry programs, watershed management and other activities in the region have been implemented in a parallel and uncoordinated manner. Therefore, recently; the Natural Resources and Watershed Management Organization has resorted to the concept of IWM planning the Hyrcanian watersheds. The Chelchai watershed as mostly degraded watershed in the eastern part of the Hyrcanian forests has been selected as a pilot watershed for implementation of the IWM. It has a drainage area of 25680 hectares and receives an average annual precipitation of 650 mm. In this mountainous region, the average temperature is 17.3 degrees Celsius. About 34% of the watershed is under cultivation, 64% under forest cover, 2% under built up areas and etc. In this research, the effectiveness or ineffectiveness of the IWM model implementation of the Natural Resources and Watershed Management Organization has been evaluated based on questionnaire method and field studies. The results indicated that IWM activities in the study area should be reconsidered and revived. Based on this research and the lessons learned during five years' experience in the Chelchai watershed; authors believe that seven important tasks are necessary for socially acceptable and successful implementation of IWM projects. These are: 1) Establishment of Local Coordination Committee (LCC) at the watershed level 2) working for development of a IWM law among government organizations to organize watershed management and eliminate parallel and contradictory activities 3) More investment on education of local communities, especially women and children 4) Development of trust builder and pattern projects that showing best agricultural and livestock management activities at each of 26 villages 5) Assigning forest protection to local communities. 6) Capacity building of government stakeholders. 7) Helping in the marketing of watershed products.Keywords: integrated watershed management, Chelchai, Hyrcanian forests, Iran
Procedia PDF Downloads 228017 Sea-Level Rise and Shoreline Retreat in Tainan Coast
Authors: Wen-Juinn Chen, Yi-Phei Chou, Jou-Han Wang
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Tainan coast is suffering from beach erosion, wave overtopping, and lowland flooding; though most of the shoreline has been protected by seawalls, they still threatened by sea level rise. For coastal resources developing, coastal land utilization, and to draft an appropriate mitigate strategy. Firstly; we must assess the impact of beach erosion under a different scenario of climate change. Here, we have used the meteorological data since 1898 to 2012 to prove that the Tainan area did suffer the impact of climate change. The result shows the temperature has been raised to about 1.7 degrees since 1989. Also, we analyzed the tidal data near the Tainan coast (Anpin site and Junjunn site), it shows sea level rising with a rate about 4.1~4.8 mm/year, this phenomenon will have serious impacts on Tainan coastal area, especially it will worsen coastal erosion. So we have used Bruun rule to calculate the shoreline retreated rate at every two decade period since 2012. Wave data and bottom sand diameter D50 were used to calculate the closure depth that will be used in Bruun formula and the active length of the profile is computed by the beach slope and Dean's equilibrium concept. After analysis, we found that in 2020, the shoreline will be retreated about 3.0 to 12 meters. The maximum retreat is happening at Chigu coast. In 2060, average shoreline retreated distance is 22m, but at Chigu and Tsenwen, shoreline may be backward retreat about 70m and will be reached about 130m at 2100, this will cause a lot of coastal land loss to the sea, protect and mitigate project must be quickly performed.Keywords: sea level rise, shoreline, coastal erosion, climate change
Procedia PDF Downloads 4078016 A Method to Estimate Wheat Yield Using Landsat Data
Authors: Zama Mahmood
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The increasing demand of food management, monitoring of the crop growth and forecasting its yield well before harvest is very important. These days, yield assessment together with monitoring of crop development and its growth are being identified with the help of satellite and remote sensing images. Studies using remote sensing data along with field survey validation reported high correlation between vegetation indices and yield. With the development of remote sensing technique, the detection of crop and its mechanism using remote sensing data on regional or global scales have become popular topics in remote sensing applications. Punjab, specially the southern Punjab region is extremely favourable for wheat production. But measuring the exact amount of wheat production is a tedious job for the farmers and workers using traditional ground based measurements. However, remote sensing can provide the most real time information. In this study, using the Normalized Differentiate Vegetation Index (NDVI) indicator developed from Landsat satellite images, the yield of wheat has been estimated during the season of 2013-2014 for the agricultural area around Bahawalpur. The average yield of the wheat was found 35 kg/acre by analysing field survey data. The field survey data is in fair agreement with the NDVI values extracted from Landsat images. A correlation between wheat production (ton) and number of wheat pixels has also been calculated which is in proportional pattern with each other. Also a strong correlation between the NDVI and wheat area was found (R2=0.71) which represents the effectiveness of the remote sensing tools for crop monitoring and production estimation.Keywords: landsat, NDVI, remote sensing, satellite images, yield
Procedia PDF Downloads 3358015 A Review of Feature Selection Methods Implemented in Neural Stem Cells
Authors: Natasha Petrovska, Mirjana Pavlovic, Maria M. Larrondo-Petrie
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Neural stem cells (NSCs) are multi-potent, self-renewing cells that generate new neurons. Three subtypes of NSCs can be separated regarding the stages of NSC lineage: quiescent neural stem cells (qNSCs), activated neural stem cells (aNSCs) and neural progenitor cells (NPCs), but their gene expression signatures are not utterly understood yet. Single-cell examinations have started to elucidate the complex structure of NSC populations. Nevertheless, there is a lack of thorough molecular interpretation of the NSC lineage heterogeneity and an increasing need for tools to analyze and improve the efficiency and correctness of single-cell sequencing data. Feature selection and ordering can identify and classify the gene expression signatures of these subtypes and can discover novel subpopulations during the NSCs activation and differentiation processes. The aim here is to review the implementation of the feature selection technique on NSC subtypes and the classification techniques that have been used for the identification of gene expression signatures.Keywords: feature selection, feature similarity, neural stem cells, genes, feature selection methods
Procedia PDF Downloads 1528014 Origin of Hydrogen Bonding: Natural Bond Orbital Electron Donor-Acceptor Interactions
Authors: Mohamed Ayoub
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We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor
Procedia PDF Downloads 4398013 Drug Delivery of Cyclophosphamide Functionalized Zigzag (8,0) CNT, Armchair (4,4) CNT, and Nanocone Complexes in Water
Authors: Morteza Keshavarz
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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)
Procedia PDF Downloads 370