Search results for: special molecular configuration of thorium di-iodide ThI₂

Authors: J. W. Mbogani, B. A. Bunyasi

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The special skills for five students in the vocational class in Kakamega program for Hearing impaired were identified within one term period of the Kenyan education system. Three students were identified as having a liking for tailoring. The remaining two students did not show any interest in any vocational subject. The three students were attached to two professionals in practicing general tailors within the school vicinity for scaffolding purposes. The students were allowed to attend general classes under the normal curriculum and were withdrawn after eleven in the morning for tailoring classes. The students were then monitored with the guideline of a checklist. The purpose of monitoring was to establish whether the behavior of the students reflected a motivated student. It was established that two of them improved in their school attendance in terms of regularity, punctuality and responsibility accomplishment. The third student ended up attending only tailoring classes. The socialization aspect of the two students improved a lot. They also tended to identify more with the teachers than their fellow students. We recommend that learners with special needs in education should be subjected to the normal curriculum. They may benefit more and attain a skill that could help them economically. Further study should also be done to in several institutions involving learners in other classes.

Keywords: general tailoring, scaffolding, term, vocational class

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Authors: Hosam Abdelhady

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Filming the behaviors of individual DNA molecules in their environment when they interact with individual medicinal nano-polymers in a molecular scale has opened the door to understand the effect of the molecular shape, size, and incubation time with nanocarriers on optimizing the design of robust genetic Nano molecules able to resist the enzymatic degradation, enter the cell, reach to the nucleus and kill individual cancer cells in their environment. To this end, we will show how we applied the 4D AFM as a guide to finetune the design of genetic nanoparticles and to film the effects of these nanoparticles on the nanomechanical and morphological profiles of individual cancer cells.

Keywords: AFM, dendrimers, nanoparticles, DNA, gene therapy, imaging

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Authors: Oscar Corredor, Alexander Guzman, Adan Leon

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Density is a bulk physical property that indicates the quality of a petroleum fraction. It is also a useful property to estimate various physicochemical properties of fraction and petroleum fluids; however, the determination of density of extra heavy residual (EHR) fractions by standard methodologies, (ASTM D70) shows limitations for samples with higher densities than 1.0879 g/cm3. For this reason, a dilution methodology was developed in order to determinate density for those particular fractions, 87 (EHR) fractions were obtained as products of the fractionation of Colombian typical Vacuum Distillation Residual Fractions using molecular distillation (MD) and extraction with Solvent N-hexane in Supercritical Conditions (SFEF) pilot plants. The proposed methodology showed reliable results that can be demonstrated with the standard deviation of repeatability and reproducibility values of 0.0031 and 0.0061 g/ml respectively. In the same way, it was possible to determine densities in fractions EHR up to 1.1647g/cm3 and °API values obtained were ten times less than the water reference value.

Keywords: API, density, vacuum residual, molecular distillation, supercritical fluid extraction

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Authors: Luedech Girdwichai, Ratchasak Sannok, Jeeranan Wueamprakhon

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This research aims to study reasons for study of Evening Class Students, Faculty of Industrial Technology, Suan Sunandha Rajabhat University. Population is special program students of the Faculty of Industrial Technology, Suan Sunandha Rajabhat University enrolled in academic year B.E. 2012. Data were collected in February 2013 from 98 students. Tool used in this research was questionnaire. Data were analyzed by statistics: percentage, mean, and standard deviation, using a computer program. The results revealed that: 1. Most of the special program students have monthly income between 10,001–20,000 Baht. Majority of the students were private company employees, working in operational level. They were mainly single and the commuting distance to the university is between 10-30 kilometers. 2. Reasons for enrolling of special program students of the Faculty of Industrial Technology, namely, career, self advancement, personal reasons and support from others received high scores. 3. Problems identified such as facilities, services, learning media and the content of the course received average scores.

Keywords: reasons, evening class students, Faculty of Industrial Technology, Suan Sunandha Rajabhat University

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Authors: B. Manoj Kumar, C. Malavika, E. S. Kannan

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The objective of this study is to investigate the switching behavior of two vertically aligned memristors connected by a shared top electrode, a configuration that significantly deviates from the conventional single oxide layer sandwiched between two electrodes. The device is fabricated by bridging copper electrodes with mechanically exfoliated van der Waals metal (specifically tantalum disulfide and tantalum diselenide). The device demonstrates threshold-switching behavior in its I-V characteristics. When the input voltage signal is ramped with voltages below the threshold, the output current shows spiking behavior, resembling integrated and firing actions without extra circuitry. We also investigated the self-reset behavior of the device. Using a continuous constant voltage bias, we activated the device to the firing state. After removing the bias and reapplying it shortly afterward, the current returned to its initial state. This indicates that the device can spontaneously return to its resting state. The outcome of this investigation offers a fresh perspective on memristor-based device design and an efficient method to construct hardware for neuromorphic computing systems.

Keywords: integrated and firing, memristor, spiking behavior, threshold switching

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Authors: Shagufta Tabassum

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The study of dielectric properties in a binary mixture of liquids is very useful to understand the liquid structure, molecular interaction, dynamics, and kinematics of the mixture. Time-domain reflectometry (TDR) is a powerful tool for studying the cooperation and molecular dynamics of the H-bonded system. In this paper, we discuss the basic calibration and normalization procedure for time-domain reflectometry measurements. Our approach is to explain the different types of error occur during TDR measurements and how these errors can be eliminated or minimized.

Keywords: time domain reflectometry measurement techinque, cable and connector loss, oscilloscope loss, and normalization technique

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Authors: Nisha Prakash, Kritika Anand, Arun Barvat, Prabir Pal, Sonachand Adhikari, Suraj P. Khanna

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Group-III nitride semiconductors (GaN, AlN, InN and their ternary and quaternary compounds) have attracted a great deal of attention for the development of high-performance Ultraviolet (UV) photodetectors. Any midgap defect states in the epitaxial grown film have a direct influence on the photodetectors responsivity. The proportion of the midgap defect states can be controlled by the growth parameters. To study this we have grown high quality epitaxial GaN films on MOCVD- grown GaN template using plasma-assisted molecular beam epitaxy (PAMBE) with different growth parameters. Optical and electrical properties of the films were characterized by room temperature photoluminescence and photoconductivity measurements, respectively. The observed persistent photoconductivity behaviour is proportional to the yellow luminescence (YL) and the absolute responsivity has been found to decrease with decreasing YL. The results will be discussed in more detail later.

Keywords: gallium nitride, plasma-assisted molecular beam epitaxy, photoluminescence, photoconductivity, persistent photoconductivity, yellow luminescence

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Authors: Archana Gupta, Rajesh Kumar

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The chemistry of chalcones has generated intensive scientific studies throughout the world. Especially, interest has been focused on the synthesis and biodynamic activities of chalcones. The blue light transmittance, excellent crystallizability and the two planar rings connected through a conjugated double bond show that chalcone derivatives are superior nonlinear organic compounds. 3-(2-Chloro-6-fluoro¬phen¬yl)-1-(2-thien¬yl) prop-2-en-1-one, 3-(2, 4- Dichlorophenyl) – 1 - (4-methylphenyl) – prop -2-en-1-one, (2E)-3-[4-(methylsulfanyl) phenyl]-1-(4-nitrophenyl) prop-2-en-1-one are some chalcone derivatives exhibiting non linear optical (NLO) properties. NLO materials have been extensively investigated in recent years as they are the key elements for photonic technologies of optical communication, optical interconnect oscillator, amplifier, frequency converter etc. Due to their high molecular hyperpolarizabilities, organic materials display a number of significant NLO properties. Experimental measurements and theoretical calculations on molecular hyperpolarizability β have become one of the key factors in the design of second order NLO materials. Theoretical determination of hyperpolarizability is quite useful both in understanding the relationship between the molecular structure and NLO properties. It also provides a guideline to experimentalists for the design and synthesis of organic NLO materials. Quantum-chemical calculations have made an important contribution to the understanding of the electronic polarization underlying the molecular NLO processes and the establishment of structure–property relationships. In the present investigation, the detailed vibrational analysis of some chalcone derivatives is taken up to understand the correlation of the charge transfer interaction and the NLO activity of the molecules based on density functional theory calculations. The vibrational modes contributing toward the NLO activity have been identified and analyzed. Rather large hyperpolarizability derived by theoretical calculations suggests the possible future use of these compounds for non-linear optical applications. The study suggests the importance of π - conjugated systems for non-linear optical properties and the possibility of charge transfer interactions. We hope that the results of the present study of chalcone derivatives are of assistance in development of new efficient materials for technological applications.

Keywords: hyperpolarizability, molecular structure, NLO material, quantum chemical calculations

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Authors: Wium de Villiers

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Section 106(1)(h) of the South African Criminal Procedure Act 51 of 1977 provides that an accused may enter a special plea that the prosecutor does not have title to prosecute. In a seminal matter (S v Mousa 2021 2 SACR 378 (GJ)) regarding section 106(1)(h), certain interesting legal aspects emerged. The first aspect concerned the meaning of the term “prosecutor”. More specifically, the question arose whether the term included a prosecutor who was previously involved with the matter, as well as the relevant Deputy Director of Public Prosecutions (DDPP) who instituted the prosecution and oversaw the prosecution on behalf of the state. The meaning of the term “title”, and with regard to the conduct of the “prosecutor”, the term “abuse of process,” were also raised and decided. In the paper, the facts, and the arguments in, and the decisions of the court, are discussed critically. The author argue that the intended objection in section 106(1)(h) is not to cure the abuse inflicted by a previous prosecutor or by the DDPP. I point out that the term “title” includes a lack of authority, non-compliance with jurisdictional requirements or absence of locus standi. I also point out that an abuse of process takes place if the process is used for an improper, ulterior or collateral purpose. I also argue that the accused should, instead of relying on section 106(1)(h), have relied on the prior agreement and applied for a permanent stay of prosecution.

Keywords: special plea, prosecutor, title, abuse of process

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Authors: Sonia Machraoui, Salam Labidi, Karunakara Naregundi

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Environmental radiation measurements are useful to identify areas of potential natural radiation hazard particularly in areas of phosphate industries where enhanced radiation levels are expected to be present. Measurements of primordial radionuclides concentrations have been carried out in samples collected from Sfax City around the SIAPE phosphate industry of Tunis. The samples analysed include fish, beef meat, egg, and vegetables as well as in soil and grass. Measurements were performed by gamma spectrometry method using a 42% relative efficiency N-type HPGe detector. The activity concentrations of radionuclides were measured by gamma ray spectrometry. As expected, the concentrations of radionuclides belonging to uranium and thorium series were low in food materials. In all the samples analysed, the 137Cs concentration was below detection level, except meat samples which showed the activity concentration of 2.4 Bq kg-1 (dry wt.) The soil to grass transfer factor was found to be similar to those reported in literature. The effective dose to the population due to intake of food products were also estimated and are presented in this paper.

Keywords: effective doses, phosphate industry, transfer coefficients, Tunisia

Procedia PDF Downloads 197

Authors: Zal U’yun Wan Mahmood, Norfaizal Mohamed, Nita Salina Abu Bakar, Yii Mei Wo, Abdul Kadir Ishak, Mohamad Noh Sawon, Mohd Tarmizi Ishak, Khairul Nizam Razali

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The study of thorium radiotracer bioaccumulation in the whole body tropical freshwater fish (Anabas testudeneus; climb pearch) was performed. The objective of this study was to evaluate the effect of different Th-232 activity concentration andradiological dose in Anabas testudeneus under the laboratory bioaccumulation condition. Anabas testudeneus adults were exposed to different waterborne Th-232 levels: 0 BqL-1 (control), 50 BqL-1, 100 BqL-1,150 BqL-1and 200 BqL-1for 30 days. Radionuclide concentration ratios between the whole body levels and water levels were calculated and; total dose rates and risk quotients using ERICA Assessment Tool were also estimated. The results showed the increase of waterborne Th-232 concentration corresponded to a progressive decrease of Th concentration ratio. Meanwhile, the total dose rate (internal and external) in the whole body of Anabas testudeneus less than the ERICA dose rate screening value of 10 µGyh-1 and the risk quotient less than one. Thus, the findings can be concluded that the radiological dose of Th-232 to Anabas testudeneus is a very low probability and the situation may be considered to be of negligible radiological concern.

Keywords: Anabas testudeneus, bioaccumulation, radiological dose, Th-232

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Authors: E. G. Zaki, M. A. Migahed, A. M. Al-Sabagh, E. A. Khamis

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Inhibition effect of four novel nonionic surfactants based on sulphonamide, of linear alkyl benzene sulphonic acid (LABS), was reacted with 1 mole triethylenetetramine, tetraethylenepentamine then Ethoxylation of amide X 65 type carbon steel in oil wells formation water under H2S environment was investigated by electrochemical measurements. Scanning electron microscopy (SEM) and energy dispersion X-ray (EDX) were used to characterize the steel surface. The results showed that these surfactants act as a corrosion inhibitor in and their inhibition efficiencies depend on the ethylene oxide content in the system. The obtained results showed that the percentage inhibition efficiency (η%) was increased by increasing the inhibitor concentration until the critical micelle concentration (CMC) reached The quantum chemistry calculations were carried out to study the molecular geometry and electronic structure of obtained derivatives. The energy gap between the highest occupied molecular orbital and lowest unoccupied molecular orbital has been calculated using the theoretical computations to reflect the chemical reactivity and kinetic stability of compounds.

Keywords: corrosion, surfactants, steel surface, quantum

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Authors: Florin Frunzulica, Alexandru Dumitrache, Octavian Preotu

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The Coanda effect consists of the tendency of a jet to remain attached to a sufficiently long/large convex surface. Flows deflected by a curved surface have caused great interest during last fifty years a major interest in the study of this phenomenon is caused by the possibility of using this effect to aircraft with short take-off and landing, for thrust vectoring. It is also used in applications involving mixing two of more fluids, noise attenuation, ventilation, etc. The paper proposes the numerical study of an aerodynamic configuration that can passively amplify the Coanda effect. On a wing flaps with predetermined configuration, a channel is applied between two particular zones, a low-pressure one and a high-pressure another one, respectively. The secondary flow through this channel yields a gap between the jet and the convex surface, maintaining the jet attached on a longer distance. The section altering-based active control of the secondary flow through the channel controls the attachment of the jet to the surface and automatically controls the deviation angle of the jet. The numerical simulations have been performed in Ansys Fluent for a series of wing flaps-channel configurations with varying jet velocity. The numerical results are in good agreement with experimental results.

Keywords: blowing jet, CFD, Coanda effect, circulation control

Procedia PDF Downloads 323

Authors: Robin Ruowei Yang

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The Khitan-Liao dynasty (907-1125) was founded by the nomadic Khitan people and showed its peculiarities. This regime not only effectively ruled their own nomads, but also ruled the farming ethnic groups of the Han (漢) and others. It also controlled vast territories that included the northern border domains of China, East Asia, and even Central Asia. Different from the practice of other nomadic people, Khitan-Liao built settlement towns and cities on the Mongolia steppe from beginning of the dynasty, which made the politics, economy and culture of the steppe area develop significantly. In the process of cities’ construction, Khitan-Liao set up five capitals respectively. Except three of them were rebuilt or expanded based on existing cities in agricultural areas, two new capitals were built, namely up-capital (Shangjing) and middle-capital (Zhongjing) in the steppe area. This article takes the up-capital (Shangjing) as an example to investigate a special zone in the capital for settling movable tents which adapted Khitan nomads, especially its nomadic government officials to live in. By using primary Chinese historical records and newly archaeological excavations, this article examines how the special tent zone used by the Khitan rulers, discusses how the Khitan-Liao manifested its hybrid cultural characteristics in urban planning, and its implications in studying the history of Khitan-Liao. The information, discussion and argument presented in this article are also worth considering the influence of urbanization of Khitan-Liao’s urbaization on subsequent dynasties in pre-modern China and Inner Asia.

Keywords: cities on Steppe, special tent zone in cities, Khitan-Liao, hybrid culture

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Authors: Chaudhary Archana, Dhingra Poshika

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The architecture of the world is at a crossroads with the advent of new technology. The issues of energy efficiency and global warming are getting important with the coming times. New technologies are making their mark. For the architecture profession, nanotechnology will greatly impact construction materials and their properties. Nanotechnology, the understanding and control of matter at a scale of one to one hundred billions of a meter, is bringing incredible changes to the materials and processes of buildings. Materials will behave in many different ways as we are able to more precisely control their properties at the nanoscale. It is precisely called the next industrial revolution. We live in an age where scientific progress continues to transform human lifestyle. This is evermore true when it comes to the progress being made in the field of nanotechnology. This science stands to change and advance the practice of design in a multitude of ways – where architectural progress is being made at the molecular level. The nanotechnology has already been adopted in various buildings across the world. What an impact it shall have on the futuristic architecture in Chandigarh, India shall be discussed in the paper. But before we hurtle off toward a nano-utopia, we need to step back and ask ourselves whether this is a direction in which we really want to go.

Keywords: building materials, energy efficiency, nanotechnology, sustainability

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Authors: Wenjin Zhu, Ian E. Jacobs, Henning Sirringhaus

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We have demonstrated a model system for the controlled incorporation of tie-chains into semicrystalline conjugated polymers using blends of different molecular weights that leads to a significant increase in electrical conductivity. Through careful assessment of the microstructural evolution upon tie chain incorporation we have demonstrated that no major changes in phase morphology or structural order in the crystalline domains occur and that the observed enhancement in electrical conductivity can only be explained consistently by tie chains facilitating the transport across grain boundaries between the crystalline domains. Here we studied the thermoelectric properties of aligned, ion exchange-doped ribbon phase PBTTT with blends of different molecular weight components. We demonstrate that in blended films higher electrical conductivities (up to 4810.1 S/cm), Seebeck coefficients and thermoelectric power factors of up to 172.6 μW m-1 K-2 can be achieved than in films with single component molecular weights. We investigate the underpinning thermoelectric transport physics, including structural and spectroscopic characterization, to better understand how controlled tie chain incorporation can be used to enhance the thermoelectric performance of aligned conjugated polymers.

Keywords: organic electronics, thermoelectrics, conjugated polymers, tie chain

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Authors: Karkour Selma

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We conducted first principles full potential calculations using the Wien2k code to explore the structural, electronic, magnetic, and optical properties of SiNi₂O₄, a cubic normal spinel oxide. Our calculations, based on the GGA-PBEsol of the generalized gradient approximation, revealed several key findings. The spinel oxides exhibited a stable cubic structure in the ferromagnetic phase and showed 100% spin polarization. We determined the equilibrium lattice constant and internal parameter values. In terms of the electronic properties, we observed a direct bandgap of 2.68 eV for the spin-up configuration, while the spin-down configuration exhibited an indirect bandgap of 0.82 eV. Additionally, we calculated the total density of states and partial densities for each atom, finding a magnetic moment spin density of states of 8.0 μB per formula unit. The optical properties have been calculated. The real, Ԑ₁(ω) and the imaginary, Ԑ₂(ω) parts of the complex dielectric constants, refractivity, reflection and energy loss when light scattered from the material. The absorption region spanned from 1.5 eV to 14 eV, with significant intensity. The calculated results confirm the suitability of this material for optical and spintronic devices application.

Keywords: DFT, spintronic, GGA, spinel

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Authors: Zeev Wiesman, Paula Berman, Nitzan Meiri, Charles Linder

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Supramolecular chemistry refers to the domain of chemistry beyond that of molecules and focuses on the chemical systems made up of a discrete number of assembled molecular sub units or components. Biodiesel components self arrangements is closely related/affect their physical properties in combustion systems and emission. Due to technological difficulties, knowledge regarding the molecular packing of FAMEs (biodiesel) in the liquid phase is limited. Spectral tools such as X-ray and NMR are known to provide evidences related to molecular structure organization. Recently, it was reported by our research group that using 1H Time Domain NMR methodology based on relaxation time and self diffusion coefficients, FAMEs clusters with different motilities can be accurately studied in the liquid phase. Head to head dimarization with quasi-smectic clusters organization, based on molecular motion analysis, was clearly demonstrated. These findings about the assembly/packing of the FAME components are directly associated with fluidity/viscosity of the biodiesel. Furthermore, these findings may provide information of micro/nano-particles that are formed in the delivery and injection system of various combustion systems (affected by thermodynamic conditions). Various relevant parameters to combustion such as: distillation/Liquid Gas phase transition, cetane number/ignition delay, shoot, oxidation/NOX emission maybe predicted. These data may open the window for further optimization of FAME/diesel mixture in terms of combustion and emission.

Keywords: supermolecular chemistry, FAMEs, liquid phase, fluidity, LF-NMR

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Authors: Maryam Torabi, Habibi, Abdolahi, Mohammadi, Hassanzadeh, Darban Maghami, Baghi

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Sheeppox Virus (SPPV) and goatpox virus (GTPV) are considerable diseases of sheep, and goats, caused by viruses of the Capripoxvirus (CaPV) genus. They are responsible for economic losses. Animal mortality, morbidity, cost of vaccinations, and restrictions in animal products’ trade are the reasons of economic losses. Control and eradication of CaPV depend on early detection of outbreaks so that molecular detection and genetic analysis could be effective to this aim. This study was undertaken to molecularly characterize SPPV and GTPV strains that have been circulating in Iran. 120 skin papules and nodule biopsies were collected from different regions of Iran and were examined for SPPV, GTPV viruses using TaqMan Real -Time PCR. Some of these amplified genes were sequenced, and phylogenetic trees were constructed. Out of the 120 samples analysed, 98 were positive for CaPV by Real- Time PCR (81.6%), and most of them wereSPPV. then 10 positive samples were sequenced and characterized by amplifying the ORF 103CaPV gene. sequencing and phylogenetic analysis for these positive samples revealed a high percentage of identity with SPPV isolated from different countries in Middle East. In conclusions, molecular characterization revealed nearly complete identity with all recent SPPVs strains in local countries that requires further studies to monitor the virus evolution and transmission pathways to better understand the virus pathobiology that will help for SPPV control.

Keywords: molecular epidemiology, Real-Time PCR, phylogenetic analysis, capripoxviruses

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Authors: L. Ashok Kumar, N. Sujith Kumar

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Most of the PV systems are designed with transformer for safety purpose with galvanic isolation. However, the transformer is big, heavy and expensive. Also, it reduces the overall frequency of the conversion stage. Generally PV inverter with transformer is having efficiency around 92%–94% only. To overcome these problems, transformerless PV system is introduced. It is smaller, lighter, cheaper and higher in efficiency. However, dangerous leakage current will flow between PV array and the grid due to the stray capacitance. There are different types of configurations available for transformerless inverters like H5, H6, HERIC, oH5, and Dual paralleled buck inverter. But each configuration is suffering from its own disadvantages like high conduction losses, shoot-through issues of switches, dead-time requirements at zero crossing instants of grid voltage to avoid grid shoot-through faults and MOSFET reverse recovery issues. The main objective of the proposed transformerless inverter is to address two key issues: One key issue for a transformerless inverter is that it is necessary to achieve high efficiency compared to other existing inverter topologies. Another key issue is that the inverter configuration should not have any shoot-through issues for higher reliability.

Keywords: grid-connected, photovoltaic (PV) systems, transformerless inverter, stray capacitance, common-mode, leakage current, pulse width modulation (PWM)

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Authors: S. Ghalem, M. Mesmoudi, I. Daoudand, H. Allali

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The nitrogen-containing bisphosphonates (N-BPs) are well established as the treatments of choice for disorders of excessive bone resorption, myeloma and bone metastases, and osteoporosis. They inhibit farnesyl pyrophosphate synthase (FFPS), a key enzyme in the mevalonate pathway, resulting in inhibition of the prenylation of small GTP-binding proteins in osteoclasts and disruption of their cytoskeleton, adhesion/spreading, and invasion of cancer cells. A very few examples for synthesis of α-amino bisphosphonates based on several amino acids are known from the literature. In the present work, esters of aminoacid react with ketophsophonate (or their analog acid or acyl) to afford the desired products, α-iminophosphonates. The reaction of imine with dimethyl phosphate in the presence of catalytic amount of I2 give ester of α-aminobisphosphonate as sole product in good yield. Finally, we used computational docking methods to predict how several α-aminobisphosphonates bind to FPPS and how R and X influence. Pamidronate, β-aminobisphosphonate already marketed, was used as reference. These results are of interest since they represent a new and simple way to sythesize α-aminobisphosphonates with a free COOH group increased by R2 functionalisable and opening up the possibility of using the molecular docking to facilitate the design of other, novel FFPS inhibitors.

Keywords: drug research, cancer, α-amino bisphosphonates, molecular docking

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Authors: Mohammad Reza Ghaani, Niall English

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Hydrogen is looked upon as the next-generation clean-energy carrier; the search for an efficient material and method for storing hydrogen has been, and is, pursued relentlessly. Clathrate hydrates are inclusion compounds wherein guest gas molecules like hydrogen are trapped in a host water-lattice framework. These types of materials can be categorised as potentially attractive hosting environments for physical hydrogen storage (i.e., no chemical reaction upon storage). Non-equilibrium molecular dynamics (NEMD) simulations have been performed to investigate thermal-driven break-up of propane-hydrate interfaces with liquid water at 270-300 K, with the propane hydrate containing either one or no hydrogen molecule in each of its small cavities. In addition, two types of hydrate-surface water-lattice molecular termination were adopted, at the hydrate edge with water: a 001-direct surface cleavage and one with completed cages. The geometric hydrate-ice-liquid distinction criteria of Báez and Clancy were employed to distinguish between the hydrate, ice lattices, and liquid-phase. Consequently, the melting temperatures of interface were estimated, and dissociation rates were observed to be strongly dependent on temperature, with higher dissociation rates at larger over-temperatures vis-à-vis melting. The different hydrate-edge terminations for the hydrate-water interface led to statistically-significant differences in the observed melting point and dissociation profile: it was found that the clathrate with the planar interface melts at around 280 K, whilst the melting temperature of the cage-completed interface was determined to be circa 270 K.

Keywords: hydrogen storage, clathrate hydrate, molecular dynamics, thermal dissociation

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Authors: S. Girish, N. Ajay

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Permeation properties have been widely used to quantify durability characteristics of concrete for assessing long term performance and sustainability. The processes of deterioration in concrete are mediated largely by water. There is a strong interest in finding a better way of assessing the material properties of concrete in terms of durability. Water sorptivity is a useful single material property which can be one of the measures of durability useful in service life planning and prediction, especially in severe environmental conditions. This paper presents the results of the comparative study of sorptivity of Self-Compacting Concrete (SCC) with conventionally vibrated concrete. SCC is a new, special type of concrete mixture, characterized by high resistance to segregation that can flow through intricate geometrical configuration in the presence of reinforcement, under its own mass, without vibration and compaction. SCC mixes were developed for the paste contents of 0.38, 0.41 and 0.43 with fly ash as the filler for different cement contents ranging from 300 to 450 kg/m3. The study shows better performance by SCC in terms of capillary absorption. The sorptivity value decreased as the volume of paste increased. The use of higher paste content in SCC can make the concrete robust with better densification of the micro-structure, improving the durability and making the concrete more sustainable with improved long term performance. The sorptivity based on secondary absorption can be effectively used as a durability index to predict the time duration required for the ingress of water to penetrate the concrete, which has practical significance.

Keywords: self-compacting concrete, service life prediction, sorptivity, volume of paste

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Authors: Paul Awolade, Parvesh Singh

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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

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Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares

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The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.

Keywords: molecular imprinted polymer, milk, lactose, kefir

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Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

Abstract:

Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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Authors: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda

Abstract:

In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.

Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

Abstract:

In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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Authors: Dr. Luigi Iannacci

Abstract:

This research critically explores the current educational landscape with respect to special education and dominant deficit/medical model discourses that continue to forward unresponsive problematic approaches to teaching students with disabilities. Asset-oriented perspectives and social/critical models of disability are defined and explicated in order to offer alternatives to these dominant discourses. To that end, a framework that draws on Brian Camborne’s conditions of learning and applications of his work in relation to instruction conceptualize learning conditions and their significance to students with special needs. Methodologically, the research is designed as Critical Narrative Inquiry (CNI). Critical incidents, interviews, documents, artefacts etc. are drawn on and narratively constructed to explore how disability is presently configured in language, discourses, pedagogies and interactions with students deemed disabled. This data was collected using ethnographic methods and as such, through participant-observer field work that occurred directly in classrooms. This narrative approach aims to make sense of complex classroom interactions and ways of reconceptualizing approaches to students with special needs. CNI is situated in the critical paradigm and primarily concerned with culture, language and participation as issues of power in need of critique with the intent of change in the direction of social justice. Research findings highlight the ways in which Cambourne’s learning conditions, such as demonstration, approximation, engagement, responsibility, immersion, expectation, employment (transfer, use), provide a clear understanding of what is central to and constitutes a responsive and inclusive this instructional frame. Examples of what each of these conditions look like in practice are therefore offered in order to concretely demonstrate the ways in which various pedagogical choices and questions can enable classroom spaces to be responsive to the assets and challenges students with special needs have and experience. These particular approaches are also illustrated through an exploration of multiliteracies theory and pedagogy and what this research and approach allows educators to draw on, facilitate and foster in terms of the ways in which students with special needs can make sense of and demonstrate their understanding of skills, content and knowledge. The contextual information, theory, research and instructional frame focused on throughout this inquiry ultimately demonstrate what inclusive classroom spaces and practice can look like. These perspectives and conceptualizations are in stark contrast to dominant deficit driven approaches that ensure current pedagogically impoverished teaching focused on narrow, limited and limiting understandings of special needs learners and their ways of knowing and acquiring/demonstrating knowledge.

Keywords: asset-oriented approach, social/critical model of disability, conditions for learning and teaching, students with special needs

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Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

Abstract:

Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

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