Search results for: compound distributions
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1642

Search results for: compound distributions

1192 Monotonicity of the Jensen Functional for f-Divergences via the Zipf-Mandelbrot Law

Authors: Neda Lovričević, Đilda Pečarić, Josip Pečarić

Abstract:

The Jensen functional in its discrete form is brought in relation to the Csiszar divergence functional, this time via its monotonicity property. This approach presents a generalization of the previously obtained results that made use of interpolating Jensen-type inequalities. Thus the monotonicity property is integrated with the Zipf-Mandelbrot law and applied to f-divergences for probability distributions that originate from the Csiszar divergence functional: Kullback-Leibler divergence, Hellinger distance, Bhattacharyya distance, chi-square divergence, total variation distance. The Zipf-Mandelbrot and the Zipf law are widely used in various scientific fields and interdisciplinary and here the focus is on the aspect of the mathematical inequalities.

Keywords: Jensen functional, monotonicity, Csiszar divergence functional, f-divergences, Zipf-Mandelbrot law

Procedia PDF Downloads 116
1191 Isolation, Identification and Measurement of Cottonseed Oil Gossypol in the Treatment of Drug-Resistant Cutaneous Leishmaniasis

Authors: Sara Taghdisi, Mehrosadat Mirmohammadi, Mostafa Mokhtarian, Mohammad Hossein Pazandeh

Abstract:

Leishmaniasis is one of the 10 most important diseases of the World Health Organization with health problems in more than 90 countries. Over one billion people are at risk of these diseases on almost every continent. The present human study was performed to evaluate the therapeutic effect of cotton plant on cutaneous leishmaniasis leision. firstly, the cotton seeds were cleaned and grinded to smaller particles. In the second step, the seeds were oiled by cold press method. In order to separate bioactive compound, after saponification of the oil, its gossypol was hydrolyzed and crystalized. finally, the therapeutic effect of Cottonseed Oil on cutaneous leishmaniasis was investigated. In the current project, Gossypol was extracted with a liquid-liquid extraction method in 120 minutes in the presence of Phosphoric acid from the cotton seed oil of Golestan beach varieties, then got crystallized in darkness using Acetic acid and isolated as Gossypol Acetic acid. The efficiency of the extracted crystal was obtained at 1.28±0.12. the cotton plant could be efficient in the treatment of Cutaneous leishmaniasis. This double-blind randomized controlled clinical trial was performed on 88 cases of leishmaniasis wounds. Patients were randomly divided into two groups of 44 cases. two groups received conventional treatment. In addition to the usual treatment (glucantime), the first group received cottonseed oil and the control group received placebo. The results of the present study showed that the surface of lesion before the intervention and in the first to fourth weeks after the intervention was not significantly different between the two groups (P-value> 0.05). But the surface of lesion in the Intervention group in the eighth and twelfth weeks was lower than the control group (P-value <0.05). This study showed that the improvement of leishmaniasis lesion using topical cotton plant mark in the eighth and twelfth weeks after the intervention was significantly more than the control group. Considering the most common chemical drugs for Cutaneous leishmaniasis treatment are sodium stibogluconate, and meglumine antimonate, which not only have relatively many side effects, but also some species of the Leishmania genus have become resistant to them. Therefore, a plant base bioactive compound such as cottonseed oil can be useful whit fewer side effects.

Keywords: cottonseed oil, crystallization, gossypol, leishmaniasis

Procedia PDF Downloads 26
1190 A Nonlocal Means Algorithm for Poisson Denoising Based on Information Geometry

Authors: Dongxu Chen, Yipeng Li

Abstract:

This paper presents an information geometry NonlocalMeans(NLM) algorithm for Poisson denoising. NLM estimates a noise-free pixel as a weighted average of image pixels, where each pixel is weighted according to the similarity between image patches in Euclidean space. In this work, every pixel is a Poisson distribution locally estimated by Maximum Likelihood (ML), all distributions consist of a statistical manifold. A NLM denoising algorithm is conducted on the statistical manifold where Fisher information matrix can be used for computing distribution geodesics referenced as the similarity between patches. This approach was demonstrated to be competitive with related state-of-the-art methods.

Keywords: image denoising, Poisson noise, information geometry, nonlocal-means

Procedia PDF Downloads 265
1189 Synthesis and Evaluation of Anti-Cancer Activity on Human Breast Cancer Cell Line MFC7 of Some Novel Thiazolidino (3,2-b)-1, 2,4-Triazole-5(6H)-one Derivatives

Authors: Kamta P. Namdeo

Abstract:

Novel thiazolidino-(3,2-b)-1, 2,4-triazole-5(6H)-one derivatives were synthesized, and anticancer activity was studied on human breast cancer cell line MFC7. It showed a significant decrease in cell viability with reference to the standard. The findings suggest that nitro-substituted compound showed best anticancer activity and activity was due to the triazole and thiazolidinone hetero nucleus present in the structure.

Keywords: anti-cancer, adriamycine, thiazolidinone, 1, 2, 4-triazole, thiazolidino-triazolone

Procedia PDF Downloads 347
1188 Forced Heat Transfer Convection in a Porous Channel with an Oriented Confined Jet

Authors: Azzedine Abdedou, Khedidja Bouhadef

Abstract:

The present study is an analysis of the forced convection heat transfer in porous channel with an oriented jet at the inlet with uniform velocity and temperature distributions. The upper wall is insulated when the bottom one is kept at constant temperature higher than that of the fluid at the entrance. The dynamic field is analysed by the Brinkman-Forchheimer extended Darcy model and the thermal field is traduced by the energy one equation model. The numerical solution of the governing equations is obtained by using the finite volume method. The results mainly concern the effect of Reynolds number, jet angle and thermal conductivity ratio on the flow structure and local and average Nusselt numbers evolutions.

Keywords: forced convection, porous media, oriented confined jet, fluid mechanics

Procedia PDF Downloads 360
1187 Towards Sustainable Concrete: Maturity Method to Evaluate the Effect of Curing Conditions on the Strength Development in Concrete Structures under Kuwait Environmental Conditions

Authors: F. Al-Fahad, J. Chakkamalayath, A. Al-Aibani

Abstract:

Conventional methods of determination of concrete strength under controlled laboratory conditions will not accurately represent the actual strength of concrete developed under site curing conditions. This difference in strength measurement will be more in the extreme environment in Kuwait as it is characterized by hot marine environment with normal temperature in summer exceeding 50°C accompanied by dry wind in desert areas and salt laden wind on marine and on shore areas. Therefore, it is required to have test methods to measure the in-place properties of concrete for quality assurance and for the development of durable concrete structures. The maturity method, which defines the strength of a given concrete mix as a function of its age and temperature history, is an approach for quality control for the production of sustainable and durable concrete structures. The unique harsh environmental conditions in Kuwait make it impractical to adopt experiences and empirical equations developed from the maturity methods in other countries. Concrete curing, especially in the early age plays an important role in developing and improving the strength of the structure. This paper investigates the use of maturity method to assess the effectiveness of three different types of curing methods on the compressive and flexural strength development of one high strength concrete mix of 60 MPa produced with silica fume. This maturity approach was used to predict accurately, the concrete compressive and flexural strength at later ages under different curing conditions. Maturity curves were developed for compressive and flexure strengths for a commonly used concrete mix in Kuwait, which was cured using three different curing conditions, including water curing, external spray coating and the use of internal curing compound during concrete mixing. It was observed that the maturity curve developed for the same mix depends on the type of curing conditions. It can be used to predict the concrete strength under different exposure and curing conditions. This study showed that concrete curing with external spray curing method cannot be recommended to use as it failed to aid concrete in reaching accepted values of strength, especially for flexural strength. Using internal curing compound lead to accepted levels of strength when compared with water cuing. Utilization of the developed maturity curves will help contactors and engineers to determine the in-place concrete strength at any time, and under different curing conditions. This will help in deciding the appropriate time to remove the formwork. The reduction in construction time and cost has positive impacts towards sustainable construction.

Keywords: curing, durability, maturity, strength

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1186 Predicting the Uniaxial Strength Distribution of Brittle Materials Based on a Uniaxial Test

Authors: Benjamin Sonnenreich

Abstract:

Brittle fracture failure probability is best described using a stochastic approach which is based on the 'weakest link concept' and the connection between a microstructure and macroscopic fracture scale. A general theoretical and experimental framework is presented to predict the uniaxial strength distribution according to independent uniaxial test data. The framework takes as input the applied stresses, the geometry, the materials, the defect distributions and the relevant random variables from uniaxial test results and gives as output an overall failure probability that can be used to improve the reliability of practical designs. Additionally, the method facilitates comparisons of strength data from several sources, uniaxial tests, and sample geometries.

Keywords: brittle fracture, strength distribution, uniaxial, weakest link concept

Procedia PDF Downloads 302
1185 Elaboration and Characterization of Tin Sulfide Thin Films Prepared by Spray Ultrasonic

Authors: A. Attaf, I. Bouhaf Kharkhachi

Abstract:

Hexagonal tin disulfide (SnS2) films were deposited by spray ultrasonic technique on glass substrates at different experimental conditions. The effect of deposition time (2, 4, 6, and 7 min) on different properties of SnS2 thin films was investigated by XRD and UV spectroscopy visible spectrum. X-ray diffraction study detected the preferential orientation growth of SnS2 compound having structure along (001) plane increased with the deposition time. The results of UV spectroscopy visible spectrum showed that films deposited at 4 min have high transmittance, up to 60%, in the visible region.

Keywords: structural and optical properties, tin sulfide, thin films, ultrasonic spray

Procedia PDF Downloads 450
1184 Synthesis and Antimicrobial Activity of Tolyloxy Derived Oxadiazoles

Authors: Shivkanya Fuloria, Neeraj Kumar Fuloria, Sokinder Kumar

Abstract:

m-Cresol and oxadiazoles are the potent antimicrobial moieties. 2-(m-Tolyloxy)acetohydrazide (1) on cyclization with aromatic acids yielded 2-(aryl)-5-(m-tolyloxymethyl)-1,3,4-oxadiazole (1A-E). The structures of newer oxadiazoles were confirmed by elemental and spectral analysis. The newer compounds were evaluated for their antimicrobial potential. The compound 1E containing strong electron withdrawing group showed maximum antimicrobial potential. Other compounds also displayed antimicrobial potential to certain extent. The SAR of newer oxadiazoles indicated that substitution of strong electronegative group in the tolyloxy derived oxadiazoles enhanced their antimicrobial potential.

Keywords: antibacterial, cresol, hydrazide, oxadiazoles

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1183 Global Analysis of HIV Virus Models with Cell-to-Cell

Authors: Hossein Pourbashash

Abstract:

Recent experimental studies have shown that HIV can be transmitted directly from cell to cell when structures called virological synapses form during interactions between T cells. In this article, we describe a new within-host model of HIV infection that incorporates two mechanisms: infection by free virions and the direct cell-to-cell transmission. We conduct the local and global stability analysis of the model. We show that if the basic reproduction number R0 1, the virus is cleared and the disease dies out; if R0 > 1, the virus persists in the host. We also prove that the unique positive equilibrium attracts all positive solutions under additional assumptions on the parameters.

Keywords: HIV virus model, cell-to-cell transmission, global stability, Lyapunov function, second compound matrices

Procedia PDF Downloads 494
1182 Screening for Hit Identification against Mycobacterium abscessus

Authors: Jichan Jang

Abstract:

Mycobacterium abscessus is a rapidly growing life-threatening mycobacterium with multiple drug-resistance mechanisms. In this study, we screened the library to identify active molecules targeting Mycobacterium abscessus using resazurin live/dead assays. In this screening assay, the Z-factor was 0.7, as an indication of the statistical confidence of the assay. A cut-off of 80% growth inhibition in the screening resulted in the identification of four different compounds at a single concentration (20 μM). Dose-response curves identified three different hit candidates, which generated good inhibitory curves. All hit candidates were expected to have different molecular targets. Thus, we found that compound X, identified, may be a promising candidate in the M. abscessus drug discovery pipeline.

Keywords: Mycobacterium abscessus, antibiotics, drug discovery, emerging Pathogen

Procedia PDF Downloads 179
1181 New Evaluation of the Richness of Cactus (Opuntia) in Active Biomolecules and their Use in Agri-Food, Cosmetic, and Pharmaceutical

Authors: Lazhar Zourgui

Abstract:

Opuntia species are used as local medicinal interventions for chronic diseases and as food sources, mainly because they possess nutritional properties and biological activities. Opuntia ficus-indica (L.) Mill, commonly known as prickly pear or nopal cactus, is the most economically valuable plant in the Cactaceae family worldwide. It is a tropical or subtropical plant native to tropical and subtropical America, which can grow in arid and semi-arid climates. It belongs to the family of angiosperms dicotyledons Cactaceae of which about 1500 species of cacti are known. The Opuntia plant is distributed throughout the world and has great economic potential. There are differences in the phytochemical composition of Opuntia species between wild and domesticated species and within the same species. It is an interesting source of plant bioactive compounds. Bioactive compounds are compounds with nutritional benefits and are generally classified into phenolic and non-phenolic compounds and pigments. Opuntia species are able to grow in almost all climates, for example, arid, temperate, and tropical climates, and their bioactive compound profiles change depending on the species, cultivar, and climatic conditions. Therefore, there is an opportunity for the discovery of new compounds from different Opuntia cultivars. Health benefits of prickly pear are widely demonstrated: There is ample evidence of the health benefits of consuming prickly pear due to its source of nutrients and vitamins and its antioxidant properties due to its content of bioactive compounds. In addition, prickly pear is used in the treatment of hyperglycemia and high cholesterol levels, and its consumption is linked to a lower incidence of coronary heart disease and certain types of cancer. It may be effective in insulin-independent type 2 diabetes mellitus. Opuntia ficus-Indica seed oil has shown potent antioxidant and prophylactic effects. Industrial applications of these bioactive compounds are increasing. In addition to their application in the pharmaceutical industries, bioactive compounds are used in the food industry for the production of nutraceuticals and new food formulations (juices, drinks, jams, sweeteners). In my lecture, I will review in a comprehensive way the phytochemical, nutritional, and bioactive compound composition of the different aerial and underground parts of Opuntia species. The biological activities and applications of Opuntia compounds are also discussed.

Keywords: medicinal plants, cactus, Opuntia, actives biomolecules, biological activities

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1180 Pyrazolylpyrazolines: Design, Synthesis and Biological Evaluation as Dual Acting Antimalarial-Antileishmanial Agents

Authors: Adnan Bekhit, Eskedar Lodebo, Ariaya Hymete, Hanan Ragab, Alaa El-Din Bekhit

Abstract:

Malaria and leishmaniasis have emerged as serious universal health problems throughout history of mankind. According to the WHO 2008 malarial report, half of the world population is at risk of malarial infection with an estimate of 1 million deaths occurring annually mainly in the African region. Furthermore, 12-15 million people are infected with Leishmaniasis worldwide. Despite the continuous introduction of a large number of agents for the treatment of malaria, there is still unmet medical needs due to the emergence of resistance. Resistance has occurred for almost all therapeutic agents approved for the treatment of malaria. Accordingly, it was the aim of this work to design and synthesis a group of antimalarial-antileshmanial agents that would show inhibitory activity against chloroquine-resistant strain of Plasmodium falciparum. The synthesized compounds were designed to contain a pyrazolylpyrazoline moiety having an aromatic group (p-tolyl or p-chlorophenyl) at N1-position of one pyrazoline ring due to the reports of promising activities of such compounds. A formyl or acyl substituent was introduced at the N1-position of the other pyrazoline ring, to investigate the effect of bulkiness of acyl substituents at this position. The synthesized compounds were evaluated for their in-vivo antimalarial activity against Plasmodium berghei infected mice at dose levels of 20 and 30 mg/Kg. the two most active compounds were evaluated for their antimalarial activity against chloroquin-resistant strain (RKL9) of Plasmodium falciparum. In addition, the synthesized compounds were tested for their in-vitro antileshmanial activity against Leishmania aethiopica promastigotes and amastigotes. For both antimalarial and antileishmanial activities, compounds having an N1-p-tolyl group at the first pyrazoline ring did not require bulkiness at the second pyrazoline ring nitrogen where the compound bearing an acetyl group proved to be the most active of the whole series. On the other hand, bulkiness at the N1-position of the second pyazoline ring was necessary in case of compounds carrying the p-chlorophenyl group, where the two derivatives having an N1-butanoyl and an N1-benzoyl moieties at the second pyrazoline showed the best activity. Furthermore, the toxicity of the active compounds were tested and were proved to be non-toxic at 125, 250 and 500 mg/Kg. In addition, docking of the most active compound (having a p-tolyl group at the first pyrazoline-N and an acetyl moiety on the other pyrazoline-N) was performed against dihydrofolate reductase enzyme.

Keywords: pyrazoline derivatives, in-vivo antimalarial activity, docking, dihydrofolate reductase

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1179 Nickel and Chromium Distributions in Soil and Plant Influenced by Geogenic Sources

Authors: Mohamad Sakizadeh, Fatemeh Mehrabi Sharafabadi, Hadi Ghorbani

Abstract:

Concentrations of Cr and Ni in 97 plant samples (belonged to eight different plant species) and the associated soil groups were considered in this study. The amounts of Ni in soil groups fluctuated between 26.8 and 36.8 mgkg⁻¹ whereas the related levels of chromium ranged from 67.7 to 94.3mgkg⁻¹. The index of geoaccumulation indicated that 87 percents of the studied soils for chromium and 98.8 percents for nickel are located in uncontaminated zone. The results of Mann-Whitney U-test proved that agricultural practices have not significantly influenced the values of Ni and Cr. In addition, tillage had also little impact on the Ni and Cr transfer in the surface soil. Ni showed higher accumulation and soil-to-plant transfer factor compared with that of chromium in the studied plants. There was a high similarity between the accumulation pattern of Cr and Fe in most of the plant species.

Keywords: bioconcentration factor, chromium, geoaccumulation index, nickel

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1178 Fermentation of Tolypocladium inflatum to Produce Cyclosporin in Dairy Waste Culture Medium

Authors: Fereshteh Falah, Alireza Vasiee, Farideh Tabatabaei-Yazdi

Abstract:

In this research, we investigated the usage of dairy sludge in the fermentation process and cyclosporin production. This bioactive compound is a metabolite produced by Tolypocladium inflatum. Results showed that about 200 ppm of cyclosporin can be produced in this fermentation. In order to have a proper and specific function, CyA must be free of any impurities, so we need purification. In this downstream processing, we used chromatographic extraction and evaluation of pharmacological activities of cyA. Results showed that the obtained metabolite has very high activity against Aspergilus niger (25mm clear zone). This cyclosporin was isolated for use as an antibiotic. The current research shows that this drug is very vital and commercially very important.

Keywords: fermentation, cyclosporin A, Tolypocladium inflatum, TLC

Procedia PDF Downloads 93
1177 Detection of Change Points in Earthquakes Data: A Bayesian Approach

Authors: F. A. Al-Awadhi, D. Al-Hulail

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In this study, we applied the Bayesian hierarchical model to detect single and multiple change points for daily earthquake body wave magnitude. The change point analysis is used in both backward (off-line) and forward (on-line) statistical research. In this study, it is used with the backward approach. Different types of change parameters are considered (mean, variance or both). The posterior model and the conditional distributions for single and multiple change points are derived and implemented using BUGS software. The model is applicable for any set of data. The sensitivity of the model is tested using different prior and likelihood functions. Using Mb data, we concluded that during January 2002 and December 2003, three changes occurred in the mean magnitude of Mb in Kuwait and its vicinity.

Keywords: multiple change points, Markov Chain Monte Carlo, earthquake magnitude, hierarchical Bayesian mode

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1176 Theoretical Investigation on Electronic and Magnetic Properties of Cubic PrMnO3 Perovskite

Authors: B. Bouadjemi, S. Bentata, W. Benstaali, A. Abbad, T. Lantri, A. Zitouni

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The purpose of this study was to investigate the structural,electronic and magnetic properties of the cubic praseodymium oxides perovskites PrMnO3. It includes our calculations based on the use of the density functional theory (DFT) with both generalized gradient approximation (GGA) and GGA+U approaches, The spin polarized electronic band structures and densities of states as well as the integer value of the magnetic moment of the unit cell (6 μB) illustrate that PrMnO3 is half-metallic ferromagnetic. The study prove that the compound is half-metallic ferromagnetic however the results obtained, make the cubic PrMnO3 a promising candidate for application in spintronics.

Keywords: cubic, DFT, electronic properties, magnetic moment, spintronics

Procedia PDF Downloads 444
1175 In-Situ Quasistatic Compression and Microstructural Characterization of Aluminium Foams of Different Cell Topology

Authors: M. A. Islam, P. J. Hazell, J. P. Escobedo, M. Saadatfar

Abstract:

Quasistatic compression and micro structural characterization of closed cell aluminium foams of different pore size and cell distributions has been carried out. Metallic foams have good potential for lightweight structures for impact and blast mitigation and therefore it is important to find out the optimized foam structure (i.e. cell size, shape, relative density, and distribution) to maximize energy absorption. In this paper, we present results for two different aluminium metal foams of density 0.5 g/cc and 0.7 g/cc respectively that have been tested in quasi-static compression. The influence of cell geometry and cell topology on quasistatic compression behavior has been investigated using computed tomography (micro-CT) analysis. The compression behavior and micro structural characterization will be presented.

Keywords: metal foams, micro-CT, cell topology, quasistatic compression

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1174 Ants of the Genus Trichomyrmex Mayr, 1865 (Hymenoptera: Formicidae) in the Arabian Peninsula, with Description of Two New Species

Authors: Mostafa R. Sharaf, Shehzad Salman, Hathal M. Al Dhafer, Shahid A. Akbar, Abdulrahman S. Aldawood

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The ant genus Trichomyrmex Mayr is revised for the Arabian Peninsula based on the worker caste. Nine species are recognized and descriptions of two new species, T. almosayari sp. n. and T. shakeri sp. n. from Riyadh Province, the Kingdom of Saudi Arabia (KSA) are given. A key to species and diagnostic characters of the treated species are presented. New country records are presented, T. abyssinicus (Forel) for the KSA and T. destructor (Jerdon) and T. mayri (Forel) for the State of Qatar. New distribution records for T. destructor (Jerdon) and T. mayri (Forel) in the KSA are provided. Regional and world distributions, and distribution maps for the treated species are included. Ecological and biological data are given where known.

Keywords: ants, Trichomyrmex, Arabian Peninsula, T. almosayari, T. shakeri

Procedia PDF Downloads 321
1173 Evaluating Classification with Efficacy Metrics

Authors: Guofan Shao, Lina Tang, Hao Zhang

Abstract:

The values of image classification accuracy are affected by class size distributions and classification schemes, making it difficult to compare the performance of classification algorithms across different remote sensing data sources and classification systems. Based on the term efficacy from medicine and pharmacology, we have developed the metrics of image classification efficacy at the map and class levels. The novelty of this approach is that a baseline classification is involved in computing image classification efficacies so that the effects of class statistics are reduced. Furthermore, the image classification efficacies are interpretable and comparable, and thus, strengthen the assessment of image data classification methods. We use real-world and hypothetical examples to explain the use of image classification efficacies. The metrics of image classification efficacy meet the critical need to rectify the strategy for the assessment of image classification performance as image classification methods are becoming more diversified.

Keywords: accuracy assessment, efficacy, image classification, machine learning, uncertainty

Procedia PDF Downloads 181
1172 Change Point Analysis in Average Ozone Layer Temperature Using Exponential Lomax Distribution

Authors: Amjad Abdullah, Amjad Yahya, Bushra Aljohani, Amani Alghamdi

Abstract:

Change point detection is an important part of data analysis. The presence of a change point refers to a significant change in the behavior of a time series. In this article, we examine the detection of multiple change points of parameters of the exponential Lomax distribution, which is broad and flexible compared with other distributions while fitting data. We used the Schwarz information criterion and binary segmentation to detect multiple change points in publicly available data on the average temperature in the ozone layer. The change points were successfully located.

Keywords: binary segmentation, change point, exponentialLomax distribution, information criterion

Procedia PDF Downloads 149
1171 Electrospray Deposition Technique of Dye Molecules in the Vacuum

Authors: Nouf Alharbi

Abstract:

The electrospray deposition technique became an important method that enables fragile, nonvolatile molecules to be deposited in situ in high vacuum environments. Furthermore, it is considered one of the ways to close the gap between basic surface science and molecular engineering, which represents a gradual change in the range of scientist research. Also, this paper talked about one of the most important techniques that have been developed and aimed for helping to further develop and characterize the electrospray by providing data collected using an image charge detection instrument. Image charge detection mass spectrometry (CDMS) is used to measure speed and charge distributions of the molecular ions. As well as, some data has been included using SIMION simulation to simulate the energies and masses of the molecular ions through the system in order to refine the mass-selection process.

Keywords: charge, deposition, electrospray, image, ions, molecules, SIMION

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1170 The Study on Mechanical Properties of Graphene Using Molecular Mechanics

Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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1169 Identification of a Lead Compound for Selective Inhibition of Nav1.7 to Treat Chronic Pain

Authors: Sharat Chandra, Zilong Wang, Ru-Rong Ji, Andrey Bortsov

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Chronic pain (CP) therapeutic approaches have limited efficacy. As a result, doctors are prescribing opioids for chronic pain, leading to opioid overuse, abuse, and addiction epidemic. Therefore, the development of effective and safe CP drugs remains an unmet medical need. Voltage-gated sodium (Nav) channels act as cardiovascular and neurological disorder’s molecular targets. Nav channels selective inhibitors are hard to design because there are nine closely-related isoforms (Nav1.1-1.9) that share the protein sequence segments. We are targeting the Nav1.7 found in the peripheral nervous system and engaged in the perception of pain. The objective of this project was to screen a 1.5 million compound library for identification of inhibitors for Nav1.7 with analgesic effect. In this study, we designed a protocol for identification of isoform-selective inhibitors of Nav1.7, by utilizing the prior information on isoform-selective antagonists. First, a similarity search was performed; then the identified hits were docked into a binding site on the fourth voltage-sensor domain (VSD4) of Nav1.7. We used the FTrees tool for similarity searching and library generation; the generated library was docked in the VSD4 domain binding site using FlexX and compounds were shortlisted using a FlexX score and SeeSAR hyde scoring. Finally, the top 25 compounds were tested with molecular dynamics simulation (MDS). We reduced our list to 9 compounds based on the MDS root mean square deviation plot and obtained them from a vendor for in vitro and in vivo validation. Whole-cell patch-clamp recordings in HEK-293 cells and dorsal root ganglion neurons were conducted. We used patch pipettes to record transient Na⁺ currents. One of the compounds reduced the peak sodium currents in Nav1.7-HEK-293 stable cell line in a dose-dependent manner, with IC50 values at 0.74 µM. In summary, our computer-aided analgesic discovery approach allowed us to develop pre-clinical analgesic candidate with significant reduction of time and cost.

Keywords: chronic pain, voltage-gated sodium channel, isoform-selective antagonist, similarity search, virtual screening, analgesics development

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1168 Large Strain Creep Analysis of Composite Thick-Walled Anisotropic Cylinders

Authors: Vinod Kumar Arya

Abstract:

Creep analysis of a thick-walled composite anisotropic cylinder under internal pressure and considering large strains is presented. Using a threshold creep law for composite materials, expressions for stresses, strains, and strain rates are derived for several anisotropic cases. Numerical results, presented through several graphs and tables, depict the effect of anisotropy on the stress, strain, and strain rate distributions. Since for a specific type of material anisotropy described in the paper, these quantities are found to have the lowest values at the inner radius (the potential location of cylinder failure), it is concluded that by employing such an anisotropic material for the design of a thick-walled cylinder a longer service life for the cylinder may be achieved.

Keywords: creep, composites, large strains, thick-walled cylinders, anisotropy

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1167 A Probability Analysis of Construction Project Schedule Using Risk Management Tool

Authors: A. L. Agarwal, D. A. Mahajan

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Construction industry tumbled along with other industry/sectors during recent economic crash. Construction business could not regain thereafter and still pass through slowdown phase, resulted many real estate as well as infrastructure projects not completed on schedule and within budget. There are many theories, tools, techniques with software packages available in the market to analyze construction schedule. This study focuses on the construction project schedule and uncertainties associated with construction activities. The infrastructure construction project has been considered for the analysis of uncertainty on project activities affecting project duration and analysis is done using @RISK software. Different simulation results arising from three probability distribution functions are compiled to benefit construction project managers to plan more realistic schedule of various construction activities as well as project completion to document in the contract and avoid compensations or claims arising out of missing the planned schedule.

Keywords: construction project, distributions, project schedule, uncertainty

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1166 A Simple Heat and Mass Transfer Model for Salt Gradient Solar Ponds

Authors: Safwan Kanan, Jonathan Dewsbury, Gregory Lane-Serff

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A salinity gradient solar pond is a free energy source system for collecting, converting and storing solar energy as heat. In this paper, the principles of solar pond are explained. A mathematical model is developed to describe and simulate heat and mass transfer behavior of salinity gradient solar pond. Matlab codes are programmed to solve the one dimensional finite difference method for heat and mass transfer equations. Temperature profiles and concentration distributions are calculated. The numerical results are validated with experimental data and the results are found to be in good agreement.

Keywords: finite difference method, salt-gradient solar-pond, solar energy, transient heat and mass transfer

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1165 Characterization of the Viscoelastic Behavior of Polymeric Composites

Authors: Abir Abdessalem, Sahbi Tamboura, J. Fitoussi, Hachmi Ben Daly, Abbas Tcharkhtchi

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Dynamic mechanical analysis (DMA) is one of the most used experimental techniques to investigate the temperature and frequency dependence of the mechanical behavior of viscoelastic materials. The measured data are generally shifted by the application of the principle of the time– temperature superposition (TTS) to obtain the viscoelastic system’s master curve. The aim of this work is to show the methodology to define the horizontal shift factor to be applied to the storage modulus measured in order to indicate the validity of (TTS) principle for this material system. This principle was successfully used to determine the long-term properties of the Sheet Moulding Compound (SMC) composites.

Keywords: composite material, dynamic mechanical analysis, SMC composites, viscoelastic behavior, modeling

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1164 Term Creation in Specialized Fields: An Evaluation of Shona Phonetics and Phonology Terminology at Great Zimbabwe University

Authors: Peniah Mabaso-Shamano

Abstract:

The paper evaluates Shona terms that were created to teach Phonetics and Phonology courses at Great Zimbabwe University (GZU). The phonetics and phonology terms to be discussed in this paper were created using different processes and strategies such as translation, borrowing, neologising, compounding, transliteration, circumlocution among many others. Most phonetics and phonology terms are alien to Shona and as a result, there are no suitable Shona equivalents. The lecturers and students for these courses have a mammoth task of creating terminology for the different modules offered in Shona and other Zimbabwean indigenous languages. Most linguistic reference books are written in English. As such, lecturers and students translate information from English to Shona, a measure which is proving to be too difficult for them. A term creation workshop was held at GZU to try to address the problem of lack of terminology in indigenous languages. Different indigenous language practitioners from different tertiary institutions convened for a two-day workshop at GZU. Due to the 'specialized' nature of phonetics and phonology, it was too difficult to come up with 'proper' indigenous terms. The researcher will consult tertiary institutions lecturers who teach linguistics courses and linguistics students to get their views on the created terms. The people consulted will not be the ones who took part in the term creation workshop held at GZU. The selected participants will be asked to evaluate and back-translate some of the terms. In instances where they feel the terms created are not suitable or user-friendly, they will be asked to suggest other terms. Since the researcher is also a linguistics lecturer, her observation and views will be important. From her experience in using some of the terms in teaching phonetics and phonology courses to undergraduate students, the researcher noted that most of the terms created have shortcomings since they are not user-friendly. These shortcomings include terms longer than the English terms as some terms are translated to Shona through a whole statement. Most of these terms are neologisms, compound neologisms, transliterations, circumlocutions, and blends. The paper will show that there is overuse of transliterated terms due to the lack of Shona equivalents for English terms. Most single English words were translated into compound neologisms or phrases after attempts to reduce them to one word terms failed. In other instances, circumlocution led to the problem of creating longer terms than the original and as a result, the terms are not user-friendly. The paper will discuss and evaluate the different phonetics and phonology terms created and the different strategies and processes used in creating them.

Keywords: blending, circumlocution, term creation, translation

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1163 Queueing Modeling of M/G/1 Fault Tolerant System with Threshold Recovery and Imperfect Coverage

Authors: Madhu Jain, Rakesh Kumar Meena

Abstract:

This paper investigates a finite M/G/1 fault tolerant multi-component machining system. The system incorporates the features such as standby support, threshold recovery and imperfect coverage make the study closer to real time systems. The performance prediction of M/G/1 fault tolerant system is carried out using recursive approach by treating remaining service time as a supplementary variable. The numerical results are presented to illustrate the computational tractability of analytical results by taking three different service time distributions viz. exponential, 3-stage Erlang and deterministic. Moreover, the cost function is constructed to determine the optimal choice of system descriptors to upgrading the system.

Keywords: fault tolerant, machine repair, threshold recovery policy, imperfect coverage, supplementary variable technique

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