Search results for: molecular techniques

Authors: Romeo Botes, Imelda Smit

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In today’s modern age of technology vast amounts of data needs to be processed in real-time to keep users satisfied. This data comes from various sources and in many formats, including electronic and mobile devices such as GPRS modems and GPS devices. They make use of different protocols including TCP, UDP, and HTTP/s for data communication to web servers and eventually to users. The data obtained from these devices may provide valuable information to users, but are mostly in an unreadable format which needs to be processed to provide information and business intelligence. This data is not always current, it is mostly historical data. The data is not subject to implementation of consistency and redundancy measures as most other data usually is. Most important to the users is that the data are to be pre-processed in a readable format when it is entered into the database. To accomplish this, programmers build processing programs and scripts to decode and process the information stored in databases. Programmers make use of various techniques in such programs to accomplish this, but sometimes neglect the effect some of these techniques may have on database performance. One of the techniques generally used,is to pull data from the database server, process it and push it back to the database server in one single step. Since the processing of the data usually takes some time, it keeps the database busy and locked for the period of time that the processing takes place. Because of this, it decreases the overall performance of the database server and therefore the system’s performance. This paper follows on a paper discussing the performance increase that may be achieved by utilizing array lists along with a pull-process-push data processing technique split in three steps. The purpose of this paper is to expand the number of clients when comparing the two techniques to establish the impact it may have on performance of the CPU storage and processing time.

Keywords: performance measures, algorithm techniques, data processing, push data, process data, array list

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Authors: Sh. Gofurov, O. Ismailova, U. Makhmanov, A. Kokhkharov

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The refractometric method has been used to determine optical properties of concentration features of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide at the room temperature. Changes in dielectric permittivity of aqueous solutions of ethanol, tetrahydrofuran and dimethylformamide in a wide range of concentrations (0÷1.0 molar fraction) have been studied using molecular dynamics method. The curves depending on the concentration of experimental data on excess refractive indices and excess dielectric permittivity were compared. It has been shown that stable heteromolecular complexes in binary solutions are formed in the concentration range of 0.3÷0.4 mole fractions. The real and complex part of dielectric permittivity was obtained from dipole-dipole autocorrelation functions of molecules. At the concentrations of C = 0.3 / 0.4 m.f. the heteromolecular structures with hydrogen bonds are formed. This is confirmed by the extremum values of excessive dielectric permittivity and excessive refractive index of aqueous solutions.

Keywords: refractometric method, aqueous solution, molecular dynamics, dielectric constant

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Authors: Nicola D. Cannon

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A range of field experiments have been conducted since 1991 to 2017 on organic land at the Royal Agricultural University’s Harnhill Manor Farm near Cirencester, UK to explore the impact of different management practices on weed infestation in organic winter and spring wheat. The experiments were designed using randomised complete block and some with split plot arrangements. Sowing date, variety choice, crop height and crop establishment technique have all shown a significant impact on weed infestations. Other techniques have also been investigated but with less clear, but, still often significant effects on weed control including grazing with sheep, undersowing with different legumes and mechanical weeding techniques. Tillage treatments included traditional plough based systems, minimum tillage and direct drilling. Direct drilling had significantly higher weed dry matter than the other two techniques. Taller wheat varieties which do not contain Rht1 or Rht2 had higher weed populations than the wheat without dwarfing genes. Early sown winter wheat had greater weed dry matter than later sown wheat. Grazing with sheep interacted strongly with sowing date, with shorter varieties and also late sowing dates providing much less forage but, grazing did reduce weed biomass in June. Undersowing had mixed impacts which were related to the success of establishment of the undersown legume crop. Weeds are most successfully controlled when a range of techniques are implemented to give the wheat crop the greatest chance of competing with weeds.

Keywords: crop establishment, drilling date, grazing, undersowing, varieties, weeds

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Lin Xie, Yang Wang

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An extensive body of research studies suggest that students, teachers, and supervisors can enhance the likelihood of reaching their goals by improving their communication skills. It is highly important to learn how and when to provide different kinds of feedback, e.g. anticipatory, corrective and positive) will gain better result and higher morale. The purpose of this mixed methods research is twofold: 1) To find out what factors affect effective communication among different stakeholders and how these factors affect student learning 2) What are the good practices for improving communication among different stakeholders and improve student achievement. This presentation first begins with an introduction to the recent research on Marshall’s Nonviolent Communication Techniques (NVC), including four important components: observations, feelings, needs, requests. These techniques can be effectively applied at all levels of communication. To develop an in-depth understanding of the relationship among different techniques within, this research collected, compared, and combined qualitative and quantitative data to better improve communication and support student learning.

Keywords: communication, education, language learning, goal achievement, academic success

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Authors: Pratibha Srivastava, Ayyamperumal Jeyaprakash, Gary Steck

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Exotic, invasive tephritid fruit flies (Diptera: Tephritidae) are a major concern to fruit and vegetable production in the USA. Timely detection and identification of these agricultural pests facilitate the possibility of eradication from newly invaded areas. They spread primarily as larvae in infested fruits carried in commerce or personal baggage. Identification of larval stages to species level is difficult but necessary to determine pest loads and their pathways into the USA. The main focus of this study is the New World genus, Anastrepha. Many of its constituent taxa are pests of major economic importance. This study is significant for national quarantine use, as morphological diagnostics to separate larvae of the various members remain poorly developed. Elongation factor 1 alpha sequences were amplified from Anastrepha fraterculus specimens collected from South America (Ecuador and Peru). Phylogenetic analysis was performed to characterize the Anastrepha fraterculus complex at a molecular level.

Keywords: anastrepha, diptera, elongation factor, fruit fly

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Authors: Duc V. Nguyen

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Induction motors are widely used in different industry areas and can experience various kinds of faults in stators and rotors. In general, fault detection and diagnosis techniques for induction motors can be supervised by measuring quantities such as noise, vibration, and temperature. The installation of mechanical sensors in order to assess the health conditions of a machine is typically only done for expensive or load-critical machines, where the high cost of a continuous monitoring system can be Justified. Nevertheless, induced current monitoring can be implemented inexpensively on machines with arbitrary sizes by using current transformers. In this regard, effective and low-cost fault detection techniques can be implemented, hence reducing the maintenance and downtime costs of motors. This work proposes a method for fault detection and diagnosis of induction motors, which combines classical fast Fourier transform and modern/advanced machine learning techniques. The proposed method is validated on real-world data and achieves a precision of 99.7% for fault detection and 100% for fault classification with minimal expert knowledge requirement. In addition, this approach allows users to be able to optimize/balance risks and maintenance costs to achieve the highest benet based on their requirements. These are the key requirements of a robust prognostics and health management system.

Keywords: fault detection, FFT, induction motor, predictive maintenance

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: Hubert Feiglstorfer

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The technique of making terrazzo has been known since ancient times. During the Roman Empire, known as opus signinum, at the time of the Renaissance, known as composto terrazzo marmorino or at the turn of the 19th and 20th centuries, the use of terrazzo experienced a common use in Europe. In Asia, especially in the Himalayas and the Tibetan highlands, a particular floor and roof manufacturing technique is commonly used for about 1500 years, known as arga. The research question in this contribution asks for technical and cultural-historical synergies of these floor-making techniques. The making process of an arga floor shows constructive parallels to the European terrazzo. Surface processing by grinding, burnishing and sealing, in particular, reveals technological similarities. The floor structure itself, on the other hand, shows differences, for example in the use of hydraulic aggregate in the terrazzo, while the arga floor is used without hydraulic material, but the result of both techniques is a tight, water-repellent and shiny surface. As part of this comparative study, the materials, processing techniques and quality features of the two techniques are compared and parallels and differences are analysed. In addition to text and archive research, the methods used are results of material analyses and ethnographic research such as participant observation. Major findings of the study are the investigation of the mineralogical composition of arga floors and its comparison with terrazzo floors. The study of the cultural-historical context in which both techniques are embedded will give insight into technical developments in Europe and Asia, parallels and differences. Synergies from this comparison let possible technological developments in the production, conservation and renovation of European terrazzo floors appear in a new light. By making arga floors without cement-based aggregates, the renovation of historical floors from purely natural products and without using energy by means of a burning process can be considered.

Keywords: European and Asian crafts, material culture, floor making technology, terrazzo, arga, Tibetan building traditions

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Authors: Jiahui Song

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The use of very high electric fields (~ 100kV/cm or higher) with pulse durations in the nanosecond range has been a recent development. The electric pulses have been used as tools to generate electroporation which has many biomedical applications. Most of the studies of electroporation have ignored possible thermal effects because of the small duration of the applied voltage pulses. However, it has been predicted membrane temperature gradients ranging from 0.2×109 to 109 K/m. This research focuses on thermal gradients that drives for electroporative enhancements, even though the actual temperature values might not have changed appreciably from their equilibrium levels. The dynamics of pore formation with the application of an externally applied electric field is studied on the basis of molecular dynamics (MD) simulations using the GROMACS package. Different temperatures are assigned to various regions to simulate the appropriate temperature gradients. The GROMACS provides the force fields for the lipid membranes, which is taken to comprise of dipalmitoyl-phosphatidyl-choline (DPPC) molecules. The water model mimicks the aqueous environment surrounding the membrane. Velocities of water and membrane molecules are generated randomly at each simulation run according to a Maxwellian distribution. For statistical significance, a total of eight MD simulations are carried out with different starting molecular velocities for each simulation. MD simulation shows no pore is formed in a 10-ns snapshot for a DPPC membrane set at a uniform temperature of 295 K after a 0.4 V/nm electric field is applied. A nano-sized pore is clearly seen in a 10-ns snapshot on the same geometry but with the top and bottom membrane surfaces kept at temperatures of 300 and 295 K, respectively. For the same applied electric field, the formation of nanopores is clearly demonstrated, but only in the presence of a temperature gradient. MD simulation results show enhanced electroporative effects arising from thermal gradients. The study suggests the temperature gradient is a secondary driver, with the electric field being the primary cause for electroporation.

Keywords: nanosecond, electroporation, thermal effects, molecular dynamics

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Authors: F. Ambreen, A.Naheed

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Osteoarthritis (OA) is a degenerative disorder affecting millions of people worldwide. Nitric oxide (NO) was found to play a catabolic role in the development of osteoarthritis. It is a toxic free radical gas generated during the metabolism of L-arginine by the enzyme Nitric oxide synthase (NOS). Inducible Nitric Oxide Synthase (iNOS) is one of the isoform of NOS, and its overexpression leads to the excessive formation of NO that results in pathophysiological joint conditions. Several synthetic anti-inflammatory drugs and inhibitors are present to date, but all showed side effects and complications. Therefore, the pursuit of natural disease-modifying drugs remains a top priority. Curcumin is an active component of turmeric, and the past few decades have witnessed intense research devoted to the antioxidant and anti-inflammatory properties of curcumin. The present study focused on curcumin and its derivatives in the search for new iNOS inhibitors for the treatment of osteoarthritis. We conducted a molecular docking study on curcumin and its four derivatives; cyclocurcumin, tetrahydrocurcumin, demethoxycurcumin and curcumin monoglucoside with iNOS using CLC Drug discovery work bench 3.02. We selected two co-crystallized ligands for this study; tetrahydrobiopterin and N-omega-propyl-L-arginine present in complex with the enzyme iNOS. Results showed the best binding affinity of N-omega-propyl-L-arginine with cyclocurcumin and curcumin monoglucoside that exhibit binding energies of -65.2 kcal/mol and -68 kcal/mol respectively. Whereas with tetrahydrobiopterin, best binding scores of -64.7 kcal/mol and -62.2 kcal/mol were found with tetrahydrocurcumin and demethoxycurcumin respectively. This information could open doors of research for the designing of novel drugs using herbs such as curcumin for the treatment of inflammatory joint diseases.

Keywords: curcumin, iNOS, molecular docking, osteoarthritis

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Authors: Y. Laib Dit Leksir, S. Bouhouche

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Analysis and processing of data bases resulting from infrared thermal measurements made on the electrical installation requires the development of new tools in order to obtain correct and additional information to the visual inspections. Consequently, the methods based on the capture of infrared digital images show a great potential and are employed increasingly in various fields. Although, there is an enormous need for the development of effective techniques to analyse these data base in order to extract relevant information relating to the state of the equipments. Our goal consists in introducing recent techniques of modeling based on new methods, image and signal processing to develop mathematical models in this field. The aim of this work is to capture the anomalies existing in electrical equipments during an inspection of some machines using A40 Flir camera. After, we use binarisation techniques in order to select the region of interest and we make comparison between these methods of thermal images obtained to choose the best one.

Keywords: infrared thermography, defect detection, troubleshooting, electrical equipment

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Authors: Xiuxia Sun, Yan Jin, Zilong Liu, Shiming Wei

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As a critical mineral component of shale, illite is essential in oil exploration and development due to its surface hydration characteristics and action mechanism. This paper, starting from the perspective of the molecular structure of organic matter, uses molecular dynamics simulation technology to deeply explore the interaction mechanism between organic molecules and the illite surface. In the study, we thoroughly considered the forces such as van der Waals force, electrostatic force, and steric hindrance and constructed an illite crystal model covering C8-C18 modifiers. Subsequently, we systematically analyzed surfactants' adsorption behavior and hydration characteristics with different alkyl chain numbers, lengths, and concentrations on the illite surface. The simulation results show that surfactant molecules with shorter alkyl chains present a lateral monolayer or inclined double-layer arrangement on the illite surface, and these two arrangements may coexist under different concentration conditions. In addition, with the increase in the number of alkyl chains, the interlayer spacing of illite increases significantly. In contrast, the change in alkyl chain length has a limited effect on surface properties. It is worth noting that the change in functional group structure has a particularly significant effect on the wettability of the illite surface, and its influence even exceeds the change in the alkyl chain structure. This discovery gives us a new perspective on understanding and regulating the wetting properties. The results obtained are consistent with the XRD analysis and wettability experimental data in this paper, further confirming the reliability of the research conclusions. This study deepened our understanding of illite's hydration characteristics and mechanism. We provided new ideas and directions for the molecular design and application development of oilfield chemicals.

Keywords: illite, surfactant, hydration, wettability, adsorption

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Authors: M. Omer Faruk, A. M. A. M. Zonaed Siddiki, M. Fazal Karim, Md. Masuduzzaman, S. Chowdhury, Md. Shafiqul Islam, M. Alamgir Hossain

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The dog tapeworms Echinococcus granulosus develop hydatid cysts in various organs in human and domestic animals worldwide including Bangladesh. The aim of this study was to identify and characterize the genotype of E. granulosus isolated from cattle using 12S rRNA and Cytochrome oxidase 1 (COX 1) genes. A total of 43 hydatid cyst samples were collected from 390 examined cattle samples derived from slaughterhouses. Among them, three cysts were fertile. Genomic DNA was extracted from germinal membrane and/or protoscoleces followed by PCR amplification of mitochondrial 12S rRNA and Cytochrome oxidase 1 gene fragments. The sequence data revealed existence of G1 (64.28%) and possible G3 (21.43%) genotypes for the first time in Bangladesh. The study indicates that common sheep strain G1 is the dominant subtype of E. granulosus in Chittagong region of Bangladesh. This will increase our understanding of the epidemiology of hydatidosis in the southern part of the country and will be useful to plan suitable control measures in the long run.

Keywords: Echinococcus granulosus, Cox1, 12S rRNA, molecular characterization, Bangladesh

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Authors: A. Kaidal, M. M. Abdllahi, O. L. Badaki

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The study was conducted to determine the relationship between Quetelet Equation and Skin fold measurement in determining obesity among adolescent male students of University of Maiduguri Demonstration Secondary School, Borno State, Nigeria. A total of 66 students participated in the study, their age ranges from 15-18 years. The ex-post-facto research design was used for this study. Anthropometric measurements were taken at three sites (thigh, abdomen and chest) using accu–measure Skin fold caliper. The values of the three measurements were used to determine the percentage body fat of the participants using the 3-Point Skin Fold Bodyfat calculator of Jackson-Pollock. Body mass index (BMI) was determined using weight (kg) divided by height in (m2). The data obtained was analyzed using descriptive statistics (mean and standard deviation) and inferential statistics of Pearson product moment correlation coefficient to determine the relationship between the two techniques. The result showed a significant positive relationship r=0.673 p<0.05 between body mass index and skin fold measurement techniques. It was however observed that BMI techniques of determining body fat tend to overestimate the actual percent body fat of adolescents studied. Based on this result, it is recommended that the use of BMI as a technique for determining obesity should be used with caution.

Keywords: body max index, skin fold, quetelet, techniques

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Authors: Seyed Vahid Kamal Alavi

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Italy has experienced a notable quantity and impact of disasters due to natural hazards and technological accidents caused by diverse risk sources on its physical, technological, and human/sociological infrastructures during past decade. This study discusses the frequency and impacts of the most three physical devastating natural hazards in Italy for the period 2000–2013. The approach examines the reliability of a range of open source WebGIS techniques versus a proposed multi-hazard risk management methodology. Spatial and attribute data which include USGS publically available hazard data and thirteen years Munich RE recorded data for Italy with different severities have been processed, visualized in a GIS (Geographic Information System) framework. Comparison of results from the study showed that the multi-hazard risk maps generated using open source techniques do not provide a reliable system to analyze the infrastructures losses in respect to national risk sources while they can be adopted for general international risk management purposes. Additionally, this study establishes the possibility to critically examine and calibrate different integrated techniques in evaluating what better protection measures can be taken in an area.

Keywords: multi-hazard risk mapping, risk management, GIS, Italy

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Authors: Abdulmohsen Alghadeer, Fahad Al Mahashir, Loai Al Owa, Najim Alshahrani

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Electrical continuity of steel structure members is an essential condition to ensure equipotential and ultimately to protect personnel and assets in industrial facilities. The steel structure is electrically connected to provide a low resistance path to earth through equipotential bonding to prevent sparks and fires in the event of fault currents and avoid malfunction of the plant with detrimental consequences to the local and global environment. The oil and gas industry is commonly establishing steel structure electrical continuity by bare surface connection of coated steel members. This paper presents information pertaining to a real case of exploring and applying different techniques to achieve the electrical continuity in erecting steel structures at a gas plant facility. A project was supplied with fully coated steel members even at the surface connection members that cause electrical discontinuity. This was observed while a considerable number of steel members had already been received at the job site and erected. This made the resolution of the case to use different techniques such as bolt tightening and torqueing, chemical paint stripping and single point jumpers. These techniques are studied with comparative analysis related to their applicability, workability, time and cost advantages and disadvantages.

Keywords: coated Steel, electrical continuity, equipotential bonding, galvanized steel, gas plant facility, lightning protection, steel structure

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Authors: Salima Smiti, Ines Gasmi, Makram Soui

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Credit risk is the most important issue for financial institutions. Its assessment becomes an important task used to predict defaulter customers and classify customers as good or bad payers. To this objective, numerous techniques have been applied for credit risk assessment. However, to our knowledge, several evaluation techniques are black-box models such as neural networks, SVM, etc. They generate applicants’ classes without any explanation. In this paper, we propose to assess credit risk using rules classification method. Our output is a set of rules which describe and explain the decision. To this end, we will compare seven classification algorithms (JRip, Decision Table, OneR, ZeroR, Fuzzy Rule, PART and Genetic programming (GP)) where the goal is to find the best rules satisfying many criteria: accuracy, sensitivity, and specificity. The obtained results confirm the efficiency of the GP algorithm for German and Australian datasets compared to other rule-based techniques to predict the credit risk.

Keywords: credit risk assessment, classification algorithms, data mining, rule extraction

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Authors: Lucas Wilman Crispim, Patrícia Hallack, Maikel Ballester

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This work aims at modeling electric discharges in gas mixtures. The mathematical model mimics the ignition process in a commercial spark-plug when a high voltage is applied to the plug terminals. A longitudinal unidimensional Cartesian domain is chosen for the simulation region. Energy and mass transfer are considered for a macroscopic fluid representation, while energy transfer in molecular collisions and chemical reactions are contemplated at microscopic level. The macroscopic model is represented by a set of uncoupled partial differential equations. Microscopic effects are studied within a discrete model for electronic and molecular collisions in the frame of ZDPlasKin, a plasma modeling numerical tool. The BOLSIG+ solver is employed in solving the electronic Boltzmann equation. An operator splitting technique is used to separate microscopic and macroscopic models. The simulation gas is a mixture of atomic Argon neutral, excited and ionized. Spatial and temporal evolution of such species and temperature are presented and discussed.

Keywords: CFD, electronic discharge, ignition, spark plug

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Authors: C. I. Boshoff, S. Steenkamp-Jonker

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Cystic echinococcosis (CE), caused by Echinococcus granulosus is an important parasitic infection in livestock worldwide, with severe zoonotic potential. It is important to understand the variability of Echinococcus granulosus, as genotype variations may influence lifecycle patterns, development rate, and transmission. Cystic Echinococcus samples were collected from domestic animals in Eastern Cape Province, South Africa. A molecular study was performed on 14 hydatid cysts obtained from caprine, ovine and bovine livers in order to determine the Echinococcus granulosus strain present in these hosts. The sequencing of the mitochondrial cytochrome C oxidase subunit I (coxI) gene of the hydatid cysts produced sequences of 400 bp for each sample analysed. These sequences were aligned with those present in GenBank and a phylogenetic tree was constructed. Based on coxI genotype the isolates could be grouped into E. granulosus sensu stricto. The findings of the study represent a pilot molecular study on Echinococcus from domestic animals undertaken in South Africa.

Keywords: Echinococcus granulosus, genotypes, livestock, South Africa

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Authors: Naina Mahajan, Bikram Pal Kaur

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The purpose of traffic accident analysis is to find the possible causes of an accident. Road accidents cannot be totally prevented but by suitable traffic engineering and management the accident rate can be reduced to a certain extent. This paper discusses the classification techniques C4.5 and ID3 using the WEKA Data mining tool. These techniques use on the NH (National highway) dataset. With the C4.5 and ID3 technique it gives best results and high accuracy with less computation time and error rate.

Keywords: C4.5, ID3, NH(National highway), WEKA data mining tool

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Authors: André Smith, Amr Abdel-Dayem

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This paper presents an overview of the history and development of stereo matching algorithms. Details from its inception, up to relatively recent techniques are described, noting challenges that have been surmounted across these past decades. Different components of these are explored, though focus is directed towards the local matching techniques. While global approaches have existed for some time, and demonstrated greater accuracy than their counterparts, they are generally quite slow. Many strides have been made more recently, allowing local methods to catch up in terms of accuracy, without sacrificing the overall performance.

Keywords: developmental survey, local stereo matching, rectification, stereo correspondence

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Authors: Barbara Farinon, Maurizio E. Picarella, Lorenzo Mancini, Andrea Mazzucato

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Italy is notoriously a secondary center of diversification for cultivated tomatoes (Solanum lycopersicum L.). The study of phenotypic and genetic diversity in landrace collections is important for germplasm conservation and biodiversity protection. Here, we set up to study the germplasm collected in the region of Lazio in Central Italy with a focus on the distinctiveness among landraces and the attribution of membership to unnamed accessions. Our regional collection included 30 accessions belonging to six different locally recognized landraces and 21 unnamed accessions. All accessions were gathered in Lazio and belonged to the collection held at the Regional Agency for the Development and Innovation of Agriculture in Lazio (ARSIAL, in the application of the Regional Act n. 15/2000, funded by Lazio Rural Development Plan 2014 – 2020 Agro-environmental Measure, Action 10.2.1) and at the University of Tuscia. We included 13 control genotypes as references. The collection showed wide phenotypic variability for several traits, such as fruit weight (range 14-277 g), locule number (2-12), shape index (0.54-2.65), yield (0.24-3.08 kg/plant), and soluble solids (3.4-7.5 °B). A few landraces showed uncommon phenotypes, such as potato leaf, colorless fruit epidermis, or delayed ripening. Multivariate analysis of 25 cardinal phenotypic variables grouped the named varieties and allowed to assign of some of the unnamed to recognized groups. A case study for distinctiveness is presented for the flattened-ribbed types that presented overlapping distribution according to the phenotypic data. Molecular markers retrieved by previous studies revealed differences compared to the phenotyping clustering, indicating that the named varieties “Scatolone di Bolsena” and “Pantano Romanesco” belong to the Marmande group, together with the reference landrace from Tuscany “Costoluto Fiorentino”. Differently, the landrace “Spagnoletta di Formia e Gaeta” was clearly distinct from the former at the molecular level. Therefore, a genotypic analysis of the analyzed collection appears needed to better define the molecular distinctiveness among the flattened-ribbed accessions, as well as to properly attribute the membership group of the unnamed accessions.

Keywords: distinctiveness, flattened-ribbed fruits, regional landraces, tomato

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Authors: Vinayaga Jagadessh Raja, R. Ganesan, S. Ramesh Kumar

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An ever more significant fraction of the overall power dissipation of a network-on-chip (NoC) based system on- chip (SoC) is due to the interconnection scheme. In information, as equipment shrinks, the power contributes of NoC links starts to compete with that of NoC routers. In this paper, we propose the use of clock gating in the data encoding techniques as a viable way to reduce both power dissipation and time consumption of NoC links. The projected scramble scheme exploits the wormhole switching techniques. That is, flits are scramble by the network interface (NI) before they are injected in the network and are decoded by the target NI. This makes the scheme transparent to the underlying network since the encoder and decoder logic is integrated in the NI and no modification of the routers structural design is required. We review the projected scramble scheme on a set of representative data streams (both synthetic and extracted from real applications) showing that it is possible to reduce the power contribution of both the self-switching activity and the coupling switching activity in inter-routers links.

Keywords: Xilinx 12.1, power consumption, Encoder, NOC

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Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

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Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

Abstract:

Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

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Authors: Sandrine Dourdain, Cesar Lopez, Tamir Sukhbaatar, Guilhem Arrachart, Stephane Pellet-Rostaing

Abstract:

A promising challenge in solvent extraction is to replace the conventional organic solvents, with ionic liquids (IL). Depending on the extraction systems, these new solvents show better efficiency than the conventional ones. Although some assumptions based on ions exchanges have been proposed in the literature, these properties are not predictable because the involved mechanisms are still poorly understood. It is well established that the mechanisms underlying solvent extraction processes are based not only on the molecular chelation of the extractant molecules but also on their ability to form supra-molecular aggregates due to their amphiphilic nature. It is therefore essential to evaluate how IL affects the aggregation properties of the extractant molecules. Our aim is to evaluate the influence of IL structure and polarity on solvent extraction mechanisms, by looking at the aggregation of the extractant molecules in IL. We compare extractant systems that are well characterized in common solvents and show thanks to SAXS and SANS measurements, that in the absence of IL ion exchange mechanisms, extraction properties are related to aggregation.

Keywords: solvent extraction in Ionic liquid, aggregation, Ionic liquids structure, SAXS, SANS

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Authors: Hande Taşdemir, Meral Şahin, Mehmet Saçak

Abstract:

Conductive composite materials obtained by physical or chemical mixing of two or more components having conducting and insulating properties have been increasingly attracted. Kaolinite in kaolin clays is one of silicates with two layers of molecular sheets of (Si2O5)2− and [Al2(OH)4]2+ with the chemical composition Al2Si2O5(OH)4. The most abundant hydrophillic kaolinite is extensively used in industrial processes and therefore it is convenient for the preparation of organic/inorganic composites. In this study, conductive poly(N-ethylaniline)/kaolinite composite was prepared by chemical polymerization of N-ethyl aniline in the presence of kaolinite particles using ammonium persulfate as oxidant in aqueous acidic medium. Poly(N-ethylaniline) content and conductivity of composite prepared were systematically investigated as a function of polymerization conditions such as ammonium persulfate, N-ethyl aniline and HCl concentrations. Poly(N-ethylaniline) content and conductivity of composite increased with increasing oxidant and monomer concentrations up to 0.1 M and 0.2 M, respectively, and decreased at higher concentrations. The maximum yield of polymer in the composite (15.0%) and the highest conductivity value of the composite (5.0×10-5 S/cm) was achieved by polymerization for 2 hours at 20°C in HCl of 0.5 M. The structure, morphological analyses and thermal behaviours of poly(N-ethylaniline)/kaolinite composite were characterized by FTIR and XRD spectroscopy, SEM and TGA techniques.

Keywords: kaolinite, poly(N-ethylaniline), conductive composite, chemical polymerization

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Authors: Laidi Babouri

Abstract:

The remarkable properties of steel, such as hardness and impact resistance, motivate their use in the automotive manufacturing industry. However, due to the very vulnerable environmental conditions of use, the steel that makes up the car body can corrode. This situation is motivating more and more automobile manufacturers to develop research to develop processes minimizing the rate of degradation of the physicomechanical properties of these materials. The present work falls within this perspective; it presents the results of a research study focused on the use of synthetic wax for the protection of steel, type XES (DC04), against corrosion in aggressive environments. The media used in this study are an acid medium with a pH=5.6, a 3% chloride medium, and a dry medium. Evaluation of the protective power of synthetic wax in different environments was carried out using mass loss techniques (immersion), completed by electrochemical techniques (stationary and transient). The results of the immersion of the steel samples, with a surface area of (1.44 cm²), in the various media, for a period of 30 days, using the immersion technique, showed high protective efficiency of synthetic wax in acidic and saline environments, with a lesser degree in a dry environment. Moreover, the study of the protective power, using electrochemical techniques, confirmed the results obtained in static mode (loss of mass), the protective efficiency of synthetic wax, against the corrosion of steel, in different environments, which reaches a maximum rate of 99.87% in a saline environment.

Keywords: corrosion, steel, industrial wax, environment, mass loss, electrochemical techniques

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