Search results for: double quantum dots

Authors: Reena Murali, David Peter S.

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The small interfering RNA (siRNA) alters the regulatory role of mRNA during gene expression by translational inhibition. Recent studies shows that up regulation of mRNA cause serious diseases like Cancer. So designing effective siRNA with good knockdown effects play an important role in gene silencing. Various siRNA design tools had been developed earlier. In this work, we are trying to analyze the existing good scoring second generation siRNA predicting tools and to optimize the efficiency of siRNA prediction by designing a computational model using Artificial Neural Network and whole stacking energy (ΔG), which may help in gene silencing and drug design in cancer therapy. Our model is trained and tested against a large data set of siRNA sequences. Validation of our results is done by finding correlation coefficient of experimental versus observed inhibition efficacy of siRNA. We achieved a correlation coefficient of 0.727 in our previous computational model and we could improve the correlation coefficient up to 0.753 when the threshold of whole tacking energy is greater than or equal to -32.5 kcal/mol.

Keywords: artificial neural network, double stranded RNA, RNA interference, short interfering RNA

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Authors: Ghazal Doostmohammadi, Susan Rahimzadeh

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Aim: This research aimed to investigate the relationship between empathy and interpersonal trust and recognize the mediating role of loneliness between them in both genders. Methods: With a correlational descriptive design, 192 university students (130 female and 62 male) responded to the questionnaires on “empathy quotient,” “loneliness,” and “interpersonal trust” tests. These tests were designed and validated by experts in the field. Data were analysed using Pearson correlation and path analysis, which is a statistical technique that uses standard linear regression equations to determine the degree of conformity of a theoretical causal model with reality. Results: The data analysis showed that there was no significant correlation between interpersonal trust, both with loneliness (t=0.169) and empathy (t=0.186), while there was a significant negative correlation (t=0.359) between empathy and loneliness. This means that there is an inverse correlation between empathy and loneliness. The path analysis confirmed the hypothesis of the research about the mediating role of loneliness between empathy and interpersonal trust. But gender did not play a role in this relationship. Conclusion: As an outcome, clinical professionals and education trainers should pay more attention to interpersonal trust as a basic need and try to recreate and shape it to prevent people's social breakdown, and on the other hand, self-disclosure training (especially in Men), expression of feelings and courage should be given double importance to prevent the consequences of loneliness.

Keywords: empathy, loneliness, interpersonal trust, gender

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Authors: E. Erdogan, H. A. Erdogan

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FengShui, an old Chinese discipline, dates back to more than 5000 years, is one of the design principles that aim at creating habitable and sustainable spaces in harmony with nature by systematizing data within its own structure. Having emerged from Chinese mysticism and embodying elements of faith in its principles, FengShui argues that the positive energy in the environment channels human behavior and psychology. This argument is supported with the thesis of quantum physics that ‘everything is made up of energy’ and gains an important place. In spaces where living and working take place with several principles and systematized rules, FengShui promises a happier, more peaceful and comfortable life by influencing human psychology, acts, and soul as well as the professional and social life of the individual. Observing these design properties in houses, workplaces, offices, the environment, and daily life as a design paradigm is significant. In this study, how FengShui, a Central Asian culture emanated from Chinese mysticism, shapes design and how it is used as an element of sustainable design will be explained.

Keywords: Feng Shui, design principle, sustainability, philosophy

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Authors: B. T. Naveen Kumar, Anuj Tyagi, Niraj Kumar Singh, Visanu Boonyawiwat, A. H. Shanthanagouda, Orawan Boodde, K. M. Shankar, Prakash Patil, Shubhkaramjeet Kaur

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Early mortality syndrome (EMS)/Acute Hepatopancreatic Necrosis Disease (AHPND) has emerged as a major obstacle for the shrimp farming around the world. It is caused by a strain of Vibrio parahaemolyticus. The possible preventive and control measure is, early and rapid detection of the pathogen in the broodstock, post-larvae and monitoring the shrimp during the culture period. Polymerase chain reaction (PCR) based early detection methods are good, but they are costly, time taking and requires a sophisticated laboratory. The present study was conducted to develop a simple, sensitive and rapid diagnostic farmer level kit for the reliable detection of AHPND in shrimp. A panel of monoclonal antibodies (MAbs) were raised against the recombinant Pir B protein (rPirB). First, an immunodot was developed by using MAbs G3B8 and Mab G3H2 which showed specific reactivity to purified r-PirB protein with no cross-reactivity to other shrimp bacterial pathogens (AHPND free Vibrio parahaemolyticus (Indian strains), V. anguillarum, WSSV, Aeromonas hydrophila, and Aphanomyces invadans). Immunodot developed using Mab G3B8 is more sensitive than that with the Mab G3H2. However, immunodot takes almost 2.5 hours to complete with several hands-on steps. Therefore, the flow-through assay (FTA) was developed by using a plastic cassette containing the nitrocellulose membrane with absorbing pads below. The sample was dotted in the test zone on the nitrocellulose membrane followed by continuos addition of five solutions in the order of i) blocking buffer (BSA) ii) primary antibody (MAb) iii) washing Solution iv) secondary antibody and v) chromogen substrate (TMB) clear purple dots against a white background were considered as positive reactions. The FTA developed using MAbG3B8 is more sensitive than that with MAb G3H2. In FTA the two MAbs showed specific reactivity to purified r-PirB protein and not to other shrimp bacterial pathogens. The FTA is simple to farmer/field level, sensitive and rapid requiring only 8-10 min for completion. Tests can be developed to kits, which will be ideal for use in biosecurity, for the first line of screening (at the port or pond site) and during monitoring and surveillance programmes overall for the good management practices to reduce the risk of the disease.

Keywords: acute hepatopancreatic necrosis disease, AHPND, flow-through assay, FTA, farmer level, immunodot, pond site, shrimp

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Authors: Latha Subbiah, Dhanalakshmi Samiappan

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In this paper, we propose denoising Common Carotid Artery (CCA) B mode ultrasound images by a decomposition approach to curvelet thresholding and automatic segmentation of the intima media thickness and adventitia boundary. By decomposition, the local geometry of the image, its direction of gradients are well preserved. The components are combined into a single vector valued function, thus removes noise patches. Double threshold is applied to inherently remove speckle noise in the image. The denoised image is segmented by active contour without specifying seed points. Combined with level set theory, they provide sub regions with continuous boundaries. The deformable contours match to the shapes and motion of objects in the images. A curve or a surface under constraints is developed from the image with the goal that it is pulled into the necessary features of the image. Region based and boundary based information are integrated to achieve the contour. The method treats the multiplicative speckle noise in objective and subjective quality measurements and thus leads to better-segmented results. The proposed denoising method gives better performance metrics compared with other state of art denoising algorithms.

Keywords: curvelet, decomposition, levelset, ultrasound

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Authors: Morteza Keshavarz

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In this work, using density functional theory (DFT) thermodynamic stability and quantum molecular descriptors of cyclophoshphamide (an anticancer drug)-functionalized zigzag (8,0) CNT, armchair (4,4) CNT and nanocone complexes in water, for two attachment namely the sidewall and tip, is considered. Calculation of the total electronic energy (Et) and binding energy (Eb) of all complexes indicates that the most thermodynamic stability belongs to the sidewall-attachment of cyclophosphamide into functional nanocone. On the other hand, results from chemical hardness show that drug-functionalized zigzag (8,0) and armchair (4,4) complexes in the tip-attachment configuration possess the smallest and greatest chemical hardness, respectively. By computing the solvation energy, it is found that the solution of the drug and all complexes are spontaneous in water. Furthermore, chirality, type of nanovector (nanotube or nanocone), or attachment configuration have no effects on solvation energy of complexes.

Keywords: carbon nanotube, drug delivery, cyclophosphamide drug, density functional theory (DFT)

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Authors: Balraju Vadlakonda, Narasimha Mangadoddy

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The hydrodynamic behavior in a laboratory column flotation was analyzed using particle image velocimetry. For complete characterization of column flotation, it is necessary to determine the flow velocity induced by bubbles in the liquid phase, the bubble velocity and bubble characteristics:diameter,shape and bubble size distribution. An experimental procedure for analyzing simultaneous, phase-separated velocity measurements in two-phase flows was introduced. The non-invasive PIV technique has used to quantify the instantaneous flow field, as well as the time averaged flow patterns in selected planes of the column. Using the novel particle velocimetry (PIV) technique by the combination of fluorescent tracer particles, shadowgraphy and digital phase separation with masking technique measured the bubble velocity as well as the Reynolds stresses in the column. Axial and radial mean velocities as well as fluctuating components were determined for both phases by averaging the sufficient number of double images. Bubble size distribution was cross validated with high speed video camera. Average turbulent kinetic energy of bubble were analyzed. Different air flow rates were considered in the experiments.

Keywords: particle image velocimetry (PIV), bubble velocity, bubble diameter, turbulent kinetic energy

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Authors: N. H. Hamid, M. S. Syaref, M. I. Adiyanto, M. Mohamed

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A one-half scale of single-bay two-storey RC frame together with foundation beam and mass concrete block is investigated. Moment resisting RC frame was designed using EC8 by including the provision for seismic loading and detailing of its connection. The objective of the experimental work is to determine seismic behaviour RC frame under in-plane lateral cyclic loading using displacement control method. A double actuator is placed at centre of the mass concrete block at top of frame to represent the seismic load. The percentage drifts are starting from ±0.01% until ±2.25% with increment of ±0.25% drift. The ultimate lateral load of 158.48 kN was recorded at +2.25% drift in pushing and -126.09 kN in pulling direction. From the experimental hysteresis loops, the parameters such as lateral strength capacity, stiffness, ductility and equivalent viscous damping can be obtained. RC frame behaves in the elastic manner followed by inelastic behaviour after reaches the yield limit. The ductility value for this type frame is 4 which lies between the limit 3 and 6. Therefore, it is recommended to build this RC frame for moderate seismic regions under Ductility Class Medium (DCM) such as in Sabah, East Malaysia.

Keywords: single bay, moment resisting RC frame, ductility class medium, inelastic behavior, seismic load

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Authors: Eliud Kiprop, Kenichi Matsui, Joseph Karanja, Hesborn Ondiba

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To double the share of renewable energy in the global energy mix by 2030 as part of actions for the Paris Agreement, policymakers in each ratifying country must accelerate their efforts within the next few years by implementing their own renewable energy strategies. Kenya has increased its funding for research and development in renewable energy sources largely because it intends to reduce greenhouse gas GHG emissions by 30% from business as usual (BAU) levels (143 MtCO₂eq) by 2030. In 2013, the Kenyan government launched an ambitious plan to increase the installed power generation capacity from 1,768MW to more than 5,000MW by the end of 2017. This paper examines the formulation and implementation process of this plan and shows how this plan will affect Kenya’s renewable energy industry and national policy implementation in general. Results demonstrate that, despite having a well- documented policy in place, the Kenyan government cannot meet its target of 5000MW by the end of 2017. Among other factors, we find that the main reason is attributable to the failure in adhering to the main principles of the policy plan. We also find that the government has failed to consider the future energy demand. Had the policy been implemented on time, we argue that there would have been excess power.

Keywords: policy implementation, policy plan, renewable energy, sustainable development

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Authors: Awal Liman Sale

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The world is fast becoming a global village; and a necessary tool for this process is communication, of which telecommunication is a key player. The quantum development is very rapid as one innovation replaces another in a matter of weeks. Interconnected phone calls across the different Nigerian Telecom service providers are mostly difficult to connect and often diverted, incurring unnecessary charges on the customers. This compels the consumers to register and use multiple subscriber information modules (SIM) so that they can switch to another if one fails. This study aims to identify and prioritize the key factors in selecting telecom service providers by subscribers in Nigeria using the Analytical Hierarchy Process (AHP) in order to match the factors with the GSM network providers and create a hierarchical structure. Opinions of 400 random subscribers of different service providers will be sought using the questionnaire. In general, four components and ten sub-components will be examined in this study. After determining the weight of these components, the importance of each in choosing the service will be prioritized in Nigeria.

Keywords: analytical hierarchy process, global village, Nigerian telecommunication, subscriber information modules

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Authors: Rawichar Chaipojjana, Suttipong Phosuksirikul, Arunsri Leejeerajumnean

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The objective of the study was to select the survival of probiotic strains when exposed to acidic and bile salts condition. Four probiotic strains (Lactobacillus casei subsp. rhamnosus TISTR 047, Lactobacillus casei TISTR 1500, Lactobacillus acidophilus TISTR 1338 and Lactobacillus plantarum TISTR 1465) were cultured in MRS broth and incubated at 35ºC for 15 hours before being inoculated into acidic condition (5 M HCl, pH 2) for 2 hours and bile salt (0.3%, pH 5.8) for 8 hour. The survived probiotics were counted in MRS agar. Among four stains, Lactobacillus casei subsp. rhamnosus TISTR 047 was the highest tolerance specie. Lactobacillus casei subsp. rhamnosus TISTR 047 reduced 6.74±0.07 log CFU/ml after growing in acid and 5.52±0.05 log CFU/ml after growing in bile salt. Then, double emulsion of microorganisms was chosen to encapsulate before spray drying. Spray drying was done with the inlet temperature 170ºC and outlet temperature 80ºC. The results showed that the survival of encapsulated Lactobacillus casei subsp. rhamnosus TISTR 047 after spray drying decreased from 9.63 ± 0.32 to 8.31 ± 0.11 log CFU/ml comparing with non-encapsulated, 9.63 ± 0.32 to 4.06 ± 0.08 log CFU/ml. Therefore, Lactobacillus casei subsp. rhamnosus TISTR 047 would be able to survive in gastrointestinal and spray drying condition.

Keywords: probiotic, acid, bile salt, spray drying

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Authors: Shahid M. Ali, Zakiullah

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An individual feed, smooth and smart, completely new shaped, dual band microstrip patch antenna has been proposed in this manuscript. Right here three triangular shape slots are usually presented in the 3 edges on the patch and along with a small feed line has utilized another edge on the patch to find out the dual band. The antenna carries a condensed framework wherever patch is around about 8.5mm by means of 7.96mm by means of 1.905mm leading to excellent bandwidths covering 13. 15 GHz to 13. 72 GHz in addition to 16.04 GHz to 16.58GHz. The return loss(RL) decrease in -19. 00dB and will be attained in the first resonant frequency at 13. 61 GHz and -28.69dB is at second resonance frequency at 16.33GHz. The stable average peak gain that may be observed along the operating band in lower and higher frequency is actually three. 53dB in addition to 5.562dB correspondingly. The radiation designs usually are omni directional along with moderate gain within equally most of these functioning bands. Accomplishment is proven within double frequencies at 13.62GHz since downlink in addition to 16.33GHz since uplink. This kind of low and simple configuration of the proposed antenna shows simplest fabrication and make it ensure that it is adaptable for your application within instant in satellite and as well as for the wireless communication system.

Keywords: dual band, microstrip patch antenna, HFSS, Ku band, satellite

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Authors: A. Amar

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A new model, namely the crystal model, has been modified to calculate the radius and density distribution of light nuclei up to ⁸Be. The crystal model has been modified according to solid-state physics, which uses the analogy between nucleon distribution and atoms distribution in the crystal. The model has analytical analysis to calculate the radius where the density distribution of light nuclei has obtained from analogy of crystal lattice. The distribution of nucleons over crystal has been discussed in a general form. The equation that has been used to calculate binding energy was taken from the solid-state model of repulsive and attractive force. The numbers of the protons were taken to control repulsive force, where the atomic number was responsible for the attractive force. The parameter has been calculated from the crystal model was found to be proportional to the radius of the nucleus. The density distribution of light nuclei was taken as a summation of two clusters distribution as in ⁶Li=alpha+deuteron configuration. A test has been done on the data obtained for radius and density distribution using double folding for d+⁶,⁷Li with M3Y nucleon-nucleon interaction. Good agreement has been obtained for both the radius and density distribution of light nuclei. The model failed to calculate the radius of ⁹Be, so modifications should be done to overcome discrepancy.

Keywords: nuclear physics, nuclear lattice, study nucleus as crystal, light nuclei till to ⁸Be

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Authors: Najwa Mimouni, Omar Rahli, Rachid Bennacer, Salah Chikh

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In the present work 2D and 3D numerical simulations of double diffusion natural convection in an elongated enclosure filled with a binary fluid saturating a porous medium are carried out. In the formulation of the problem, the Boussinesq approximation is considered and cross Neumann boundary conditions are specified for heat and mass walls conditions. The numerical method is based on the control volume approach with the third order QUICK scheme. Full approximation storage (FAS) with full multigrid (FMG) method is used to solve the problem. For the explored large range of the controlling parameters, we clearly evidenced that the increase in the depth of the cavity i.e. the lateral aspect ratio has an important effect on the flow patterns. The 2D perfect parallel flows obtained for a small lateral aspect ratio are drastically destabilized by increasing the cavity lateral dimension. This yields a 3D fluid motion with a much more complicated flow pattern and the classically studied 2D parallel flows are impossible.

Keywords: bifurcation, natural convection, heat and mass transfer, parallel flow, porous media

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Authors: Mohammed Sghir Taleb

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Located at the northwest corner of the African continent between 21 ° and 36 ° north latitude and between the 1st and the 17th degree of west longitude, Morocco, with a total area of 715,000 km², enjoys a privileged position with a coastline of 3 446 km long opening to the Mediterranean and the Atlantic Ocean. Its privileged location with a double coastline and its diverse mountain with four major mountain ranges: the Rif, Middle Atlas, High Atlas, and Anti Atlas, with altitudes exceeding 2000 m in the Rif, 3000 m in the Middle Atlas, and 4000 m in the High Atlas. Morocco is characterized by an important forest genetic diversity represented by a rich and varied flora and many ecosystems: forest, preforest, presteppe, steppe, Sahara that spans a range of bioclimatic zones: arid, semiarid, subhumid, and humid. The vascular flora of Morocco is rich and highly diversified, with a very significant degree of endemism. Natural flora and ecosystems provide important services to populations represented by grazing, timber harvest, harvesting of medicinal and aromatic plants. This work will be focused on the Moroccan biodiversity and natural ecosystem services and on the interaction between local populations and ecosystems

Keywords: biodiversity, forest, ecosystem, services, Morocco

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Authors: Dharni Vasudhevan Venkatesan, K. E. Shanjay, H. Sujith Kumar, N. A. Abhilash, D. Aswin Ram, V. R. Sanal Kumar

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Numerical studies on race car aerodynamics at wing in ground effect have been carried out using a steady 3d, double precision, pressure-based, and standard k-epsilon turbulence model. Through various parametric analytical studies we have observed that at a particular speed and ground clearance of the wings a favorable negative lift was found high at a particular angle of attack for all the physical models considered in this paper. The fact is that if the ground clearance height to chord length (h/c) is too small, the developing boundary layers from either side (the ground and the lower surface of the wing) can interact, leading to an altered variation of the aerodynamic characteristics at wing in ground effect. Therefore a suitable ground clearance must be predicted throughout the racing for a better performance of the race car, which obviously depends upon the coupled effects of the topography, wing orientation with respect to the ground, the incoming flow features and/or the race car speed. We have concluded that for the design of high performance and high speed race cars the adjustable wings capable to alter the ground clearance and the angles of attack is the best design option for any race car for racing safely with variable speeds.

Keywords: external aerodynamics, external flow choking, race car aerodynamics, wing in ground effect

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Authors: A. Moualdia, D. J. Boudana, O. Bouchhida, A. Medjber

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Wind energy has many advantages, it does not pollute and it is an inexhaustible source. However, the cost of this energy is still too high to compete with traditional fossil fuels, especially on sites less windy. The performance of a wind turbine depends on three parameters: the power of wind, the power curve of the turbine and the generator's ability to respond to wind fluctuations. This paper presents a control chain conversion based on a double-fed asynchronous machine and flow-oriented. The supply system comprises of two identical converters, one connected to the rotor and the other one connected to the network via a filter. The architecture of the device is up by three commands are necessary for the operation of the turbine control extraction of maximum power of the wind to control itself (MPPT) control of the rotor side converter controlling the electromagnetic torque and stator reactive power and control of the grid side converter by controlling the DC bus voltage and active power and reactive power exchanged with the network. The proposed control has been validated in both modes of operation of the three-bladed wind 7.5 kW, using Matlab/Simulink. The results of simulation control technology study provide good dynamic performance and static.

Keywords: D.F.I.G, variable wind speed, hypersynchrone, energy quality, hyposynchrone

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Authors: María R. Contreras, Diana Endara

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Cyanide leaching is the most used technology for gold mining industry, which produces large amounts of effluents requiring treatment. In Ecuador the development of gold mining industry has increased, causing significant environmental impacts due to the highly use of cyanide, it is estimated that 10 gr of extracted gold generates 7000 liters of water contaminated with 300mg/L of free cyanide. The most common methods used nowadays are the treatment with peroxodisulfuric acid, ozonation, H₂O₂ and other reactants which are expensive and present disadvantages. Several methods have been developed to treat this contaminant such as heterogeneous catalysts. Layered double hydroxides (LDHs) have received much attention due to their wide applications like a catalysis support. Therefore, in this study, Mg-Al/ LDH was synthetized by coprecipitation method and then platinum was impregned on it, in order to enhance its catalytic activity. Two methods of impregnation were used, the first one, called incipient wet impregnation and the second one was developed by continuous agitation of LDH in contact with chloroplatinic acid solution for 24 h. The support impregnated was analyzed by X-ray diffraction, FTIR and SEM. Finally, the oxidation of cyanide ion was performed by preparing synthetic solutions of sodium cyanide (NaCN) with an initial concentration of 500 mg/L at pH 10,5 and air flow of 180 NL/h. After 8 hours of treatment, an 80% of oxidation of ion cyanide was achieved.

Keywords: catalysis, cyanide, LDHs, mining

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Authors: Vera Varazashvili, Murman Tsarakhov, Tamar Mirianashvili, Teimuraz Pavlenishvili, Tengiz Machaladze, Mzia Khundadze

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Standard Gibbs energy of formation ΔGfor(298.15) of lanthanide-iron double oxides of garnet-type crystal structure R3Fe5O12 - RIG (R – are rare earth ions) from initial oxides are evaluated. The calculation is based on the data of standard entropies S298.15 and standard enthalpies ΔH298.15 of formation of compounds which are involved in the process of garnets synthesis. Gibbs energy of formation is presented as temperature function ΔGfor(T) for the range 300-1600K. The necessary starting thermodynamic data were obtained from calorimetric study of heat capacity and by using the semi-empirical method for calculation of ΔH298.15 (formation). Thermodynamic functions for standard temperature – enthalpy, entropy and Gibbs energy - are recommended as reference data for technological evaluations. Through the isostructural series of rare earth-iron garnets the correlation between thermodynamic properties and characteristics of lanthanide ions are elucidated.

Keywords: calorimetry, entropy, heat capacity, Gibbs energy of formation, rare earth iron garnets

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Authors: Shabnam, Jagdeep Kumar

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Because of the impact of their greater surface area and smaller quantum sizes in comparison with other metal atoms or bulk metals, metal nanoparticles, such as those formed of gold, exhibit a variety of unusual chemical and physical properties. The size- and shape-dependent properties of gold nanoparticles (GNPs) are particularly notable. Metal nanoparticles have received a lot of attention due to their unique properties and exciting prospective uses in photonics, electronics, biological sensing, and imaging. The latest developments in GNP synthesis are discussed in this review. Green chemistry measures were used to assess the production of gold nanoparticles, with a focus on Process Mass Intensity (PMI). Based on these measurements, opportunities for improving synthetic approaches were found. With PMIs that were often in the thousands, solvent usage was found to be the main obstacle for nanoparticle synthesis, even ones that were otherwise considered to be environmentally friendly. Since ligated metal nanoparticles are the most industrially relevant but least environmentally friendly, their synthesis by arrested precipitation was chosen as the best chance for significant advances. Gold nanoparticles of small sizes and bio-stability are produced biochemically, and they are used in many biological applications.

Keywords: gold, nanoparticles, green synthesis, AuNP

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Authors: Muhammad Tariq, Hammad Tahir, Fawwad Mahmood Butt

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Purpose: This study attempts to examine the best forecasting methodologies in the time series. The time series forecasting models such as VAR, ARCH and the ARMA are considered for the analysis. Methodology: The Bench Marks or the parameters such as Adjusted R square, F-stats, Durban Watson, and Direction of the roots have been critically and empirically analyzed. The empirical analysis consists of time series data of Consumer Price Index and Closing Stock Price. Findings: The results show that the VAR model performed better in comparison to other models. Both the reliability and significance of VAR model is highly appreciable. In contrary to it, the ARCH model showed very poor results for forecasting. However, the results of ARMA model appeared double standards i.e. the AR roots showed that model is stationary and that of MA roots showed that the model is invertible. Therefore, the forecasting would remain doubtful if it made on the bases of ARMA model. It has been concluded that VAR model provides best forecasting results. Practical Implications: This paper provides empirical evidences for the application of time series forecasting model. This paper therefore provides the base for the application of best time series forecasting model.

Keywords: forecasting, time series, auto regression, ARCH, ARMA

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Authors: Alya A. Arabi

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Bioisosteres are functional groups that can be interchangeably used without affecting the potency of the drug. Bioisosteres have similar pharmacological properties. Bioisosterism is useful for modifying the physicochemical properties of a drug while obeying the Lipinski’s rules. Bioisosteres are key in optimizing the pharmacokinetic and pharmacodynamics properties of a drug. Tetrazole and carboxylate anions are non-classic bioisosteres. Density functional theory was used to obtain the wavefunction of the molecules and the optimized geometries. The quantum theory of atoms in molecules (QTAIM) was used to uncover the similarity of the average electron density in tetrazole and carboxylate anions. This similarity between the bioisosteres capped by a methyl group was valid despite the fact that the groups have different volumes, charges, energies, or electron populations. The biochemical correspondence of tetrazole and carboxylic acid was also determined to be a result of the similarity of the topography of the electrostatic potential (ESP). The ESP demonstrates the pharmacological and biochemical resemblance for a matching “key-and-lock” interaction.

Keywords: bioisosteres, carboxylic acid, density functional theory, electrostatic potential, tetrazole

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Authors: Emmanuel A. Oriaifo, Noel Perera, Alan Guy, Pak. S. Leung, Kian T. Tan

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Concerns on corrosion and effective coating protection of double hull tankers and bulk carriers in service have been raised especially in water ballast tanks (WBTs). Test protocols/methodologies specifically that which is incorporated in the International Maritime Organisation (IMO), Performance Standard for Protective Coatings for Dedicated Sea Water ballast tanks (PSPC) are being used to assess and evaluate the performance of the coatings for type approval prior to their application in WBTs. However, some of the type approved coatings may be applied as very thick films to less than ideally prepared steel substrates in the WBT. As such films experience hygrothermal cycling from operating and environmental conditions, they become embrittled which may ultimately result in cracking. This embrittlement of the coatings is identified as an undesirable feature in the PSPC but is not mentioned in the test protocols within it. There is therefore renewed industrial research aimed at understanding this issue in order to eliminate cracking and achieve the intended coating lifespan of 15 years in good condition. This paper will critically review test protocols currently used for assessing and evaluating coating performance, particularly the IMO PSPC.

Keywords: corrosion test, hygrothermal cycling, coating test protocols, water ballast tanks

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Stefano Sorace, Gloria Terenzi

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The study of a base isolation seismic retrofit solution for a reinforced concrete school building is presented in this paper. The building was assumed as a benchmark structure for a Research Project financed by the Italian Department of Civil Protection, and is representative of several similar public edifices designed with earlier Technical Standards editions, in Italy as well as in other earthquake-prone European countries. The structural characteristics of the building, and a synthesis of the investigation campaigns developed on it, are initially presented. The mechanical parameters, dimensions, locations and installation details of the base isolation system, incorporating double friction pendulum sliding bearings as protective devices, are then illustrated, along with the performance assessment analyses carried out in original and rehabilitated conditions according to a full non-linear dynamic approach. The results of the analyses show a remarkable enhancement of the seismic response capacities of the structure in base-isolated configuration. This allows reaching the high performance levels postulated in the rehabilitation design with notably lower costs and architectural intrusion as compared to traditional retrofit interventions designed for the same objectives.

Keywords: seismic retrofit, seismic assessment, r/c structures, school buildings, base isolation

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

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

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

Procedia PDF Downloads 204

Authors: Latef M. Ali, Farah A. Abed, Zheen L. Mohammed

Abstract:

In this paper, the effect of the Barium fluoride (BaF2) layer on the absorption efficiency of GaAs/InAs nanowire solar cells was investigated using the finite difference time domain (FDTD) method. By inserting the BaF2 as antireflection with the dominant size of 10 nm to fill the space between the shells of wires on the Si (111) substrate. The absorption is significantly improved due to the strong reabsorption of light reflected at the shells and compared with the reference cells. The present simulation leads to a higher absorption efficiency (Qabs) and reaches a value of 97%, and the external quantum efficiencies (EQEs) above 92% are observed. The current density (Jsc) increases by 0.22 mA/cm2 and the open-circuit voltage (Voc) is enhanced by 0.11 mV. it explore the design and optimization of high-efficiency solar cells on low-reflective absorption efficiency of GaAs/InAs using simulation software tool. The changes in the core and shell diameters profoundly affects the generation and recombination process, thus affecting the conversion efficiency of solar cells.

Keywords: nanowire solar cells, absorption efficiency, photovoltaic, band structures, FDTD simulation

Procedia PDF Downloads 31

Authors: Geetanjali Singh, R. J. Choudhary, Anjana Dogra

Abstract:

Here we report the effects of anti-site disorder, present in the sample, on the magnetic properties of Sm₂NiMnO₆ (SNMO) thin films. To our best knowledge, there are no studies available on the thin films of SNMO. Thin films were grown using pulsed laser deposition technique on SrTiO₃ (STO) substrate under oxygen pressure of 800 mTorr. X-ray diffraction (XRD) profiles show that the film grown is epitaxial. Field cooled (FC) and zero field cooled (ZFC) magnetization curve increase as we decrease the temperature till ~135K. A broad dip was observed in both the curves below this temperature which is more dominating in ZFC curve. An additional sharp cusplike shape was observed at low temperature (~20 K) which is due to the re-entrant spin-glass like properties present in the sample. Super-exchange interaction between Ni²⁺-O-Mn⁴⁺ is attributed to the FM ordering in these samples. The spin-glass feature is due to anti-site disorder within the homogeneous sample which was stated to be due to the mixed valence states Ni³⁺ and Mn³⁺ present in the sample. Anti-site disorder was found to play very crucial role in different magnetic phases of the sample.

Keywords: double perovskite, pulsed laser deposition, spin-glass, magnetization

Procedia PDF Downloads 245

Authors: Marina Nisnevitch, Anton Valkov, Faina Nakonechny, Kate Adar Raik, Yamit Mualem

Abstract:

Photosensitizers are dye compounds belonging to various chemical groups that in all the cases have a developed structure of conjugated double bonds. Under illumination with visible light, the photosensitizers are excited and transfer the absorbed energy to the oxygen dissolved in an aqueous phase, leading to production of a reactive oxygen species which cause irreversible damage to bacterial cells. When immobilized onto a solid phase, photosensitizers preserve their antibacterial properties. In the present study, photosensitizers were immobilized in polyethylene or propylene and tested for antimicrobial activity against Gram-positive S. aureus, S. epidermidis and Streptococcus sp. For this purpose, water-soluble photosensitizers, Rose Bengal sodium salt, and methylene blue as well as water-insoluble hematoporphyrin and Rose Bengal lactone, were immobilized by dissolution in melted polymers to yield 3 mm diameter rods and 3-5 mm beads. All four photosensitizers were found to be effective in the eradication of Gram-positive bacteria under illumination by a white luminescent lamp or sunlight. The immobilized photosensitizers can be applied for continuous water disinfection; they can be easily removed at the end of the treatment and reused.

Keywords: antimicrobial polymers, gram-positive bacteria, immobilization of photosensitizers, photodynamic antibacterial activity

Procedia PDF Downloads 228