Search results for: DFT calculation

Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: Pius Babuna

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Sustainable water use is important for the existence of the human race. Water resources carrying capacity (WRCC) measures the sustainability of water use; however, the calculation and optimization of WRCC remain challenging. This study used a mathematical model (the Logistics Growth of Water Resources -LGWR) and a linear objective function to model water sustainability. We tested the validity of the models using data from Ghana. Total freshwater resources, water withdrawal, and population data were used in MATLAB. The results show that the WRCC remains sustainable until the year 2132 ±18, when half of the total annual water resources will be used. The optimized water treatment cost suggests that Ghana currently wastes GHȼ 1115.782± 50 cedis (~$182.21± 50) per water treatment plant per month or ~ 0.67 million gallons of water in an avoidable loss. Adopting an optimized water treatment scheme and a watershed management approach will help sustain the WRCC.

Keywords: water resources carrying capacity, smart water management, optimization, sustainable water use, water withdrawal

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Authors: Aldan A. Sapargaliyev, Yerbol A. Sapargaliyev

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Since the invention, the electric machine (EM) can be defined as oEM – one-vector electric machine, as it works due to one-vector inductive coupling with use of one-vector electromagnet. The disadvantages of oEM are large size and limited efficiency at low and medium power applications. This paper describes multi-vector electric machine (mEM) based on multi-vector inductive coupling, which is characterized by the increased surface area of ​​the inductive coupling per EM volume, with a reduced share of inefficient and energy-consuming part of the winding, in comparison with oEM’s. Particularly, it is considered, calculated and compared the performance of three different electrical motors and their power at the same volumes and rotor frequencies. It is also presented the result of calculation of correlation between power density and volume for oEM and mEM. The method of multi-vector inductive coupling enables mEM to possess 1.5-4.0 greater density of power per volume and significantly higher efficiency, in comparison with today’s oEM, especially in low and medium power applications. mEM has distinct advantages, when used in transport vehicles such as electric cars and aircrafts.

Keywords: electric machine, electric motor, electromagnet, efficiency of electric motor

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Authors: Leyli Khavari, Javad Yousefian

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The aim of this study was to investigate the effect of physical biorhythm cycle on health-related fitness factors. For this purpose, 120 athlete and non-athlete male and female students were selected randomly and based on the level of physical activity divided into athletic and non-athletic groups. The exact date of birth and also when the subjects were in the positive, negative and critical physical biorhythm cycle was determined by calculation software biorhythm. The physical fitness factors tests, including Queens College Step Test, AAHPERD sit-ups; Wells stretch test and hand dynamometer. Students in three stages in positive, negative and critical physical cycle were tested. Data processing using SPSS software and statistical tests ANOVA with repeated measures and student t test was used for dependent. The results of this study showed that changes in physical fitness and physical biorhythm were not affected by changes in the 23-day physical cycle.

Keywords: AAHPERD test, biorhythm, physical cycle, Queens College Step Test

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Authors: Budi Nurani Ruchjana, Atje Setiawan Abdullah, I. Gede Nyoman Mindra Jaya, Eddy Hermawan

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In this paper, we propose the application package to estimate parameters of spatiotemporal model based on the multivariate time series analysis using the R open-source software. We build packages mainly to estimate the parameters of the Generalized Space Time Autoregressive (GSTAR) model. GSTAR is a combination of time series and spatial models that have parameters vary per location. We use the method of Ordinary Least Squares (OLS) and use the Mean Average Percentage Error (MAPE) to fit the model to spatiotemporal real phenomenon. For case study, we use oil production data from volcanic layer at Jatibarang Indonesia or climate data such as rainfall in Indonesia. Software R is very user-friendly and it is making calculation easier, processing the data is accurate and faster. Limitations R script for the estimation of model parameters spatiotemporal GSTAR built is still limited to a stationary time series model. Therefore, the R program under windows can be developed either for theoretical studies and application.

Keywords: GSTAR Model, MAPE, OLS method, oil production, R software

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Authors: L. Cesari, D. Alonso, F. Mutelet

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The interest in cold production has been on the increase in absorption chillers for many years. In fact, the absorption cycles replace the compressor and thus reduce electrical consumption. The devices also allow waste heat generated through industrial activities to be recovered and cooled to a moderate temperature in accordance with regulatory guidelines. Many working fluids were investigated but could not compete with the commonly used {H2O + LiBr} and {H2O + NH3} to author’s best knowledge. Yet, the corrosion, toxicity and crystallization phenomena of these mixtures prevent the development of the absorption technology. This work investigates the possible use of a glyceline deep eutectic solvent (DES) and CO2 as working fluid in an absorption chiller. To do so, good knowledge of the mixtures is required. Experimental measurements (vapor-liquid equilibria, density, and heat capacity) were performed to complete the data lacking in the literature. The performance of the mixtures was quantified by the calculation of the coefficient of performance (COP). The results show that working fluids containing DES + CO2 are an interesting alternative and lead to different trails of working mixtures for absorption and chiller.

Keywords: absorption devices, deep eutectic solvent, energy valorization, experimental data, simulation

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Authors: Mahsa Mousavi, Hamid Reza Pourshaghaghi, Mohammad Tahghighi, Henk Corporaal

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Recently, Statistic Random-Access Memory-based (SRAM-based) Field-Programmable Gate Arrays (FPGAs) are widely used in aeronautics and space systems where high dependability is demanded and considered as a mandatory requirement. Since design’s circuit is stored in configuration memory in SRAM-based FPGAs; they are very sensitive to Single Event Upsets (SEUs). In addition, the adverse effects of SEUs on the electronics used in space are much higher than in the Earth. Thus, developing fault tolerant techniques play crucial roles for the use of SRAM-based FPGAs in space. However, fault tolerance techniques introduce additional penalties in system parameters, e.g., area, power, performance and design time. In this paper, an accurate estimation of configuration memory vulnerability to SEUs is proposed for approximate-tolerant applications. This vulnerability estimation is highly required for compromising between the overhead introduced by fault tolerance techniques and system robustness. In this paper, we study applications in which the exact final output value is not necessarily always a concern meaning that some of the SEU-induced changes in output values are negligible. We therefore define and propose Approximate-based Configuration Memory Vulnerability Factor (ACMVF) estimation to avoid overestimating configuration memory vulnerability to SEUs. In this paper, we assess the vulnerability of configuration memory by injecting SEUs in configuration memory bits and comparing the output values of a given circuit in presence of SEUs with expected correct output. In spite of conventional vulnerability factor calculation methods, which accounts any deviations from the expected value as failures, in our proposed method a threshold margin is considered depending on user-case applications. Given the proposed threshold margin in our model, a failure occurs only when the difference between the erroneous output value and the expected output value is more than this margin. The ACMVF is subsequently calculated by acquiring the ratio of failures with respect to the total number of SEU injections. In our paper, a test-bench for emulating SEUs and calculating ACMVF is implemented on Zynq-7000 FPGA platform. This system makes use of the Single Event Mitigation (SEM) IP core to inject SEUs into configuration memory bits of the target design implemented in Zynq-7000 FPGA. Experimental results for 32-bit adder show that, when 1% to 10% deviation from correct output is considered, the counted failures number is reduced 41% to 59% compared with the failures number counted by conventional vulnerability factor calculation. It means that estimation accuracy of the configuration memory vulnerability to SEUs is improved up to 58% in the case that 10% deviation is acceptable in output results. Note that less than 10% deviation in addition result is reasonably tolerable for many applications in approximate computing domain such as Convolutional Neural Network (CNN).

Keywords: fault tolerance, FPGA, single event upset, approximate computing

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Authors: Abiodun Ayodele Sanyaolu

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The research was carried out to investigate the time series analysis on quarterly production of fruit juice at the National Horticultural Research Institute Ibadan from 2010 to 2018. Documentary method of data collection was used, and the method of least square and moving average were used in the analysis. From the calculation and the graph, it was glaring that there was increase, decrease, and uniform movements in both the graph of the original data and the tabulated quarter values of the original data. Time series analysis was used to detect the trend in the highest number of fruit juice and it appears to be good over a period of time and the methods used to forecast are additive and multiplicative models. Since it was observed that the production of fruit juice is usually high in January of every year, it is strongly advised that National Horticultural Research Institute should make more provision for fruit juice storage outside this period of the year.

Keywords: fruit juice, least square, multiplicative models, time series

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Authors: Young Sik Kim, Tae Kwon Ha

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Effect of Zn addition on the microstructure and mechanical properties of Mg-Zn alloys with Zn contents from 6 to 10 weight percent was investigated in this study. Through calculation of phase equilibria of Mg-Zn alloys, carried out by using FactSage® and FTLite database, solution treatment temperature was decided as temperatures from 300 to 400oC, where supersaturated solid solution can be obtained. Solid solution treatment of Mg-Zn alloys was successfully conducted at 380oC and supersaturated microstructure with all beta phase resolved into matrix was obtained. After solution treatment, hot rolling was successfully conducted by reduction of 60%. Compression and tension tests were carried out at room temperature on the samples as-cast, solution treated, hot-rolled and recrystallized after rolling. After solid solution treatment, each alloy was annealed at temperatures of 180 and 200oC for time intervals from 1 min to 48 hrs and hardness of each condition was measured by micro-Vickers method. Peak aging conditions were deduced as at the temperature of 200oC for 10 hrs. By addition of Zn by 10 weight percent, hardness and strength were enhanced.

Keywords: Mg-Zn alloy, heat treatment, microstructure, mechanical properties, hardness

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Authors: Fernando Maass, Pablo Martin, Jorge Olivares

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Fractional derivatives have become very important in several areas of Engineering, however, the solutions of simple differential equations are not known. Here we are considering the simplest first order nonhomogeneous differential equations with Bessel regular functions of the first kind, in this way the solutions have been found which are hypergeometric solutions for any fractional derivative of order α, where α is rational number α=m/p, between zero and one. The way to find this result is by using Laplace transform and the Caputo definitions of fractional derivatives. This method is for values longer than one. However for α entire number the hypergeometric functions are Kumer type, no integer values of alpha, the hypergeometric function is more complicated is type ₂F₃(a,b,c, t2/2). The argument of the hypergeometric changes sign when we go from the regular Bessel functions to the modified Bessel functions of the first kind, however it integer seems that using precise values of α and considering no integers values of α, a solution can be obtained in terms of two hypergeometric functions. Further research is required for future papers in order to obtain the general solution for any rational value of α.

Keywords: Caputo, fractional calculation, hypergeometric, linear differential equations

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Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

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The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands : glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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Authors: Noura Kichou, Manel Tafergguenit, Nabila Ghechtouli, Zakia Hank

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The aim of this work is to synthesize, characterize and evaluate the biological activity of two Ligands: glyoxime and dimethylglyoxime, and their metal Ni(II) chelates. The newly chelates were characterized by elemental analysis, IR, EPR, nuclear magnetic resonances (1H and 13C), and biological activity. The antibacterial and antifungal activities of the ligands and its metal complexes were screened against bacterial species (Staphylococcus aureus, Bacillus subtilis, and Escherichia coli) and fungi (Candida albicans). Ampicillin and amphotericin were used as references for antibacterial and antifungal studies. The activity data show that the metal complexes have a promising biological activity comparable with parent free ligand against bacterial and fungal species. A structural, energetic, and electronic theoretical study was carried out using the DFT method, with the functional B3LYP and the gaussian program 09. A complete optimization of geometries was made, followed by a calculation of the frequencies of the normal modes of vibration. The UV spectrum was also interpreted. The theoretical results were compared with the experimental data.

Keywords: glyoxime, dimetylglyoxime, nickel, antibacterial activity

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Authors: Muna F. Al-Sammaraie

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The aim of this research is to present a multi spectral image enhancement methods used to achieve highly real digital image populates only a small portion of the available range of digital values. Also, a quantitative measure of image enhancement is presented. This measure is related with concepts of the Webers Low of the human visual system. For decades, several image enhancement techniques have been proposed. Although most techniques require profuse amount of advance and critical steps, the result for the perceive image are not as satisfied. This study involves changing the original values so that more of the available range is used; then increases the contrast between features and their backgrounds. It consists of reading the binary image on the basis of pixels taking them byte-wise and displaying it, calculating the statistics of an image, automatically enhancing the color of the image based on statistics calculation using algorithms and working with RGB color bands. Finally, the enhanced image is displayed along with image histogram. A number of experimental results illustrated the performance of these algorithms. Particularly the quantitative measure has helped to select optimal processing parameters: the best parameters and transform.

Keywords: image enhancement, multi-spectral, RGB, histogram

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Authors: Abdulrahman Sumayli, Saad M. AlShahrani

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For the hydrogenation process, knowing the solubility of hydrogen (H2) in hydrocarbons is critical to improve the efficiency of the process. We investigated the H2 solubility computation in four heavy crude oil feedstocks using machine learning techniques. Temperature, pressure, and feedstock type were considered as the inputs to the models, while the hydrogen solubility was the sole response. Specifically, we employed three different models: Support Vector Regression (SVR), Gaussian process regression (GPR), and Bayesian ridge regression (BRR). To achieve the best performance, the hyper-parameters of these models are optimized using the whale optimization algorithm (WOA). We evaluated the models using a dataset of solubility measurements in various feedstocks, and we compared their performance based on several metrics. Our results show that the WOA-SVR model tuned with WOA achieves the best performance overall, with an RMSE of 1.38 × 10− 2 and an R-squared of 0.991. These findings suggest that machine learning techniques can provide accurate predictions of hydrogen solubility in different feedstocks, which could be useful in the development of hydrogen-related technologies. Besides, the solubility of hydrogen in the four heavy oil fractions is estimated in different ranges of temperatures and pressures of 150 ◦C–350 ◦C and 1.2 MPa–10.8 MPa, respectively

Keywords: temperature, pressure variations, machine learning, oil treatment

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Authors: Han Run-Sheng, Li Wen-Yao, Wang Feng, Liu Fei, Qiu Wen-Long, Lei Li

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Accurately positioning detection of concealed deposits or ore-bodies is one of the difficult problems in mineral exploration field. Theory calculation and exploration practices for tunnel gravity indicate that 3D high-precision Tunnel Gravity Exploration Method (TGEM) can find concealed high-density three-dimensional ore-bodies in the depth. The ore-finding breakthroughs at the depth of the Zhaotong Maoping carbonate-hosted Zn–Pb–(Ag–Ge) deposit in Northeastern Yunnan have proved that the exploration method in combination with MEAHFZ method is effective to detect concealed high-density ore-bodies. TGEM may overcome anomalous ambiguity of other geophysical methods for 3D positioning of concealed ore-bodies.

Keywords: 3D tunnel gravity exploration method, concealed high-density Ore-bodies, Zn–Pb–(Ag–Ge) deposit, Zaotong mapping, Northeastern Yunnan

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Authors: Mehmet Yörükoğlu, Serhat Aydın

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Since the discovery of the manuscript, mechanical methods for storing, transferring and using the information have evolved into digital methods over the time. In this process, libraries that are the center of the information have also become digitized and become accessible from anywhere and at any time in the world by taking on a structure that has no physical boundaries. In this context, some criteria for information obtained from digital libraries have become more important for users. This paper evaluates the user criteria from different perspectives that make a digital library more useful. The Step-Wise Weight Assessment Ratio Analysis-Weighted Aggregated Sum Product Assessment (SWARA-WASPAS) method is used with flexibility and easy calculation steps for the evaluation of digital library criteria. Three different digital libraries are evaluated by information technology experts according to five conflicting main criteria, ‘interface design’, ‘effects on users’, ‘services’, ‘user engagement’ and ‘context’. Finally, alternatives are ranked in descending order.

Keywords: digital library, multi criteria decision making, SWARA-WASPAS method

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Authors: Salem El-Tohami Ashoor

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Here we show that the reduction of [Cr(ArN(CH2)3NAr)2Cl2] (1) where (Ar = 2,6-Pri2C6H3) and in presence of NaCp (2) (Cp= C5H5 = cyclopentadien), with a center coordination η5 interaction between Cp as co-ligand and chromium metal center, this was optimization by using density functional theory (DFT) and then was comparing with experimental data, also other possibility of Cp interacted with ion metal were tested like η1 ,η2 ,η3 and η4 under optimization system. These were carried out under investigation of density functional theory (DFT) calculation, and comparing together. Other methods, explicitly including electron correlation, are necessary for more accurate calculations; MB3LYP ( Becke)( Lee–Yang–Parr ) level of theory often being used to obtain more exact results. These complexes were estimated of electronic energy for molecular system, because it accounts for all electron correlation interactions. The optimised of [Cr(ArN(CH2)3NAr)2(η5-Cp)] (Ar = 2,6-Pri2C6H3 and Cp= C5H5) was found to be thermally more stable than others of chromium cyclopentadienyl. By using Dewar-Chatt-Duncanson model, as a basis of the molecular orbital (MO) analysis and showed the highest occupied molecular orbital (HOMO) and lowest occupied molecular orbital LUMO.

Keywords: Chromium(III) cyclopentadienyl complexes, DFT, MO, HOMO, LUMO

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Authors: Kassoul Ilyes

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The field of error correcting codes has been revolutionized by the introduction of iteratively decoded codes. Among these, LDPC codes are now a preferred solution thanks to their remarkable performance and low complexity. The binary version of LDPC codes showed even better performance, although it’s decoding introduced greater complexity. This thesis studies the performance of binary LDPC codes using simplified weighted decisions. Information is transported between a transmitter and a receiver by digital transmission systems, either by propagating over a radio channel or also by using a transmission medium such as the transmission line. The purpose of the transmission system is then to carry the information from the transmitter to the receiver as reliably as possible. These codes have not generated enough interest within the coding theory community. This forgetfulness will last until the introduction of Turbo-codes and the iterative principle. Then it was proposed to adopt Pearl's Belief Propagation (BP) algorithm for decoding these codes. Subsequently, Luby introduced irregular LDPC codes characterized by a parity check matrix. And finally, we study simplifications on binary LDPC codes. Thus, we propose a method to make the exact calculation of the APP simpler. This method leads to simplifying the implementation of the system.

Keywords: LDPC, parity check matrix, 5G, BER, SNR

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Authors: Meriem Harmel, Houari Khachai

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We have investigated the structural, electronic and optical properties of a compound perovskite CsSrF3 using the full-potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, both the local density approximation (LDA) and the generalized gradient approximation (GGA) were used for exchange-correlation potential calculation. The ground state properties such as lattice parameter, bulk modulus and its pressure derivative were calculated and the results are compared whit experimental and theoretical data. Electronic and bonding properties are discussed from the calculations of band structure, density of states and electron charge density, where the fundamental energy gap is direct under ambient conditions. The contribution of the different bands was analyzed from the total and partial density of states curves. The optical properties (namely: the real and the imaginary parts of the dielectric function ε(ω), the refractive index n(ω) and the extinction coefficient k(ω)) were calculated for radiation up to 35.0 eV. This is the first quantitative theoretical prediction of the optical properties for the investigated compound and still awaits experimental confirmations.

Keywords: DFT, fluoroperovskite, electronic structure, optical properties

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Authors: A. Q. Ahmed, S. Gao

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In this paper, the energy saving and human thermal comfort in a typical office room are investigated. The impact of a combined system of exhaust inlet air with light slots located at the ceiling level in a room served by displacement ventilation system is numerically modelled. Previous experimental data are used to validate the computational fluid dynamic (CFD) model. A case study of simulated office room includes two seating occupants, two computers, two data loggers and four lamps. The combined system is located at the ceiling level above the heat sources. A new method of calculation for the cooling coil load in stratified air distribution (STRAD) system is used in this study. The results show that 47.4 % energy saving of space cooling load can be achieved by combing the exhaust inlet air with light slots at the ceiling level above the heat sources.

Keywords: air conditioning, displacement ventilation, energy saving, thermal comfort

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Authors: Julio Franco

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Water is used, directly and indirectly, in all activities of the construction productive chain, making it a subject of worldwide relevance for sustainable development. The ongoing expansion of urban areas leads to a high demand for natural resources, which in turn cause significant environmental impacts. The present work proposes the application of BIM tools to assist the measurement of the water footprint (WF) of civil construction supplies. Data was inserted into the model as element properties, allowing them to be analyzed by element or in the whole model. The WF calculation was automated using parameterization in Autodesk Revit software. Parameterization was associated to the materials of each element in the model so that any changes in these elements directly alter the results of WF calculations. As a case study, we applied into a building project model to test the parameterized calculus of WF. Results show that the proposed parameterization successfully automated WF calculations according to design changes. We envision this tool to assist the measurement and rationalization of the environmental impact in terms of WF of construction projects.

Keywords: building information modeling, BIM, sustainable development, water footprint

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Authors: Mohammad Reza Dahmardeh Ghaleno, Mohammad Nohtani, Saeedeh Khaledi

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Hydrological models are applied to simulation and prediction floods in watersheds. WetSpa is a distributed, continuous and physically model with daily or hourly time step that explains of precipitation, runoff and evapotranspiration processes for both simple and complex contexts. This model uses a modified rational method for runoff calculation. In this model, runoff is routed along the flow path using Diffusion-Wave Equation which depend on the slope, velocity and flow route characteristics. Garmabrood watershed located in Mazandaran province in Iran and passing over coordinates 53° 10´ 55" to 53° 38´ 20" E and 36° 06´ 45" to 36° 25´ 30"N. The area of the catchment is about 1133 km2 and elevations in the catchment range from 213 to 3136 m at the outlet, with average slope of 25.77 %. Results of the simulations show a good agreement between calculated and measured hydrographs at the outlet of the basin. Drawing upon Nash-Sutcliffe Model Efficiency Coefficient for calibration periodic model estimated daily hydrographs and maximum flow rate with an accuracy up to 61% and 83.17 % respectively.

Keywords: watershed simulation, WetSpa, runoff, flood prediction

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Authors: Christy Rosaline, Rathankar Roa, Waheeta Hopper

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Persistence of tuberculosis, emergence of multidrug-resistance and extensively drug-resistant forms of the disease, has increased the interest in developing new antitubercular drugs. Developing inhibitors for 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase from Mycobacterium tuberculosis (MtbDAH7Ps), an enzyme involved in shikimate pathway, gives a selective target for antitubercular agents. MtbDAH7Ps was screened against ZINC database, and shortlisted compounds were subjected to induce fit docking. Prime/Molecular Mechanics Generalized Born Surface Area calculation was used to validate the binding energy of ligand-protein complex. Molecular Dynamics analysis for of the lead compounds–MtbDAH7Ps complexes showed that the backbone of MtbDAH7Ps in their complexes were stable. These results suggest that the shortlisted lead compounds ZINC04097114, ZINC15163225, ZINC16857013, ZINC06275603, and ZINC05331260 could be developed into novel drug leads to inhibit DAH7Ps in Mycobacterium tuberculosis.

Keywords: MtbDAH7Ps, Mycobacterium tuberculosis, HTVS, molecular dynamics

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Authors: Youhang Zhou, Weimin Zeng, Qi Xie

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Abstract: In order to solve the wear recognition problem of the machine tool guide surface, a new machine tool guide surface recognition method based on the radar-graph barycentre feature is presented in this paper. Firstly, the gray mean value, skewness, projection variance, flat degrees and kurtosis features of the guide surface image data are defined as primary characteristics. Secondly, data Visualization technology based on radar graph is used. The visual barycentre graphical feature is demonstrated based on the radar plot of multi-dimensional data. Thirdly, a classifier based on the support vector machine technology is used, the radar-graph barycentre feature and wear original feature are put into the classifier separately for classification and comparative analysis of classification and experiment results. The calculation and experimental results show that the method based on the radar-graph barycentre feature can detect the guide surface effectively.

Keywords: guide surface, wear defects, feature extraction, data visualization

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Authors: M. Najafi

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In the present paper, a large turbo-generator shaft train including a heavy-duty gas turbine engine, a coupling, and a generator is established. The method of analysis is based on finite element simplified model for lateral and torsional vibration calculation. The basic elements of rotor are the shafts and the disks which are represented as circular cross section flexible beams and rigid body elements, respectively. For more accurate results, the gyroscopic effect and bearing dynamics coefficients and function of rotation are taken into account, and for the influence of shear effect, rotor has been modeled in the form of Timoshenko beam. Lateral critical speeds, critical speed map, damped mode shapes, Campbell diagram, zones of instability, amplitudes, phase angles response due to synchronous forces of excitation and amplification factor are calculated. Also, in the present paper, the effect of imbalanced rotor and effects of changing in internal force and temperature are studied.

Keywords: rotor dynamic analysis, finite element method, shaft train, Campbell diagram

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Authors: Yasaswi Vengalasetti, Jacob Eisenach, Jay Bhattacharya

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Seroprevalence studies can provide an estimation of the Infection Fatality Rate (IFR), the probability of death given infection. Measuring the seroprevalence and reported deaths of an area within a given time frame an IFR can be estimated. With this IFR calculation, we can then observe COVID-19 death figures in different countries around the world and estimate the number of cases since the onset of the pandemic. There is a large range for estimated COVID-19 infections across different countries. This ranged from 0.659 million infections in Hong Kong to 277 million infections in India. The largest estimated share of the population infected is 63% in Peru and the lowest is 3% in Norway. For younger populations, COVID-19 is most fatal in South America; for older populations, it is most fatal in North America. The Asian regions stand out with significantly lower IFRs in older populations: at 80 years old, COVID-19 is about three times as fatal than in South Asia and about twelve times as fatal than in East Asia. The weighted average for the share of the population infected, the sum of infections divided by the sum of populations across all countries, is 23%.

Keywords: epidemiology, seroprevalence, covid-19, infection fatality rate

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Authors: Tao Ding, Danjia Yan, Jinye Li, Chao Ren, Xinhua Hu

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The paper based on the research background of the current situation of water shortage in China and intelligent management of water resources in the information era. And the paper adopts WebGIS technology, combining the mathematical model of water resources management to develop a WebGIS-based water environment capacity inquiry and polluted water emission planning. The research significance of the paper is that it can inquiry the water environment capacity of Jinhua City in real time and plan how to drain polluted water into the river, so as to realize the effective management of water resources. This system makes sewage planning more convenient and faster. For the planning of the discharge enterprise, the decision on the optimal location of the sewage outlet can be achieved through calculation of the Sewage discharge planning model in the river, without the need for site visits. The system can achieve effective management of water resources and has great application value.

Keywords: sewerage planning, water environment capacity, water resources management, WebGIS

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Authors: Uswah Khairuddin, Rubiyah Yusof, Nenny Ruthfalydia Rosli

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This paper presents a comparative study between k-Nearest Neighbour (k-NN) and Multi-Layer Perceptron Neural Network (MLP-NN) classifier using Genetic Algorithm (GA) as feature selector for wood recognition system. The features have been extracted from the images using Grey Level Co-Occurrence Matrix (GLCM). The use of GA based feature selection is mainly to ensure that the database used for training the features for the wood species pattern classifier consists of only optimized features. The feature selection process is aimed at selecting only the most discriminating features of the wood species to reduce the confusion for the pattern classifier. This feature selection approach maintains the ‘good’ features that minimizes the inter-class distance and maximizes the intra-class distance. Wrapper GA is used with k-NN classifier as fitness evaluator (GA-kNN). The results shows that k-NN is the best choice of classifier because it uses a very simple distance calculation algorithm and classification tasks can be done in a short time with good classification accuracy.

Keywords: feature selection, genetic algorithm, optimization, wood recognition system

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Authors: Muhammad Luqman, Yusuf Kurniawan

Abstract:

S-Boxes is one of the linear parts of the cryptographic algorithm. The existence of S-Box in the cryptographic algorithm is needed to maintain non-linearity of the algorithm. Nowadays, modern cryptographic algorithms use an S-Box as a part of algorithm process. Despite the fact that several cryptographic algorithms today reuse theoretically secure and carefully constructed S-Boxes, there is an evaluation characteristic that can measure security properties of S-Boxes and hence the corresponding primitives. Analysis of an S-Box usually is done using manual mathematics calculation. Several S-Boxes are presented as a Truth Table without any mathematical background algorithm. Then, it’s rather difficult to determine the strength of Truth Table S-Box without a mathematical algorithm. A comprehensive analysis should be applied to the Truth Table S-Box to determine the characteristic. Several important characteristics should be owned by the S-Boxes, they are Nonlinearity, Balancedness, Algebraic degree, LAT, DAT, differential delta uniformity, correlation immunity and global avalanche criterion. Then, a comprehensive tool will be present to automatically calculate the characteristics of S-Boxes and determine the strength of S-Box. Comprehensive analysis is done on a deterministic process to produce a sequence of S-Boxes characteristic and give advice for a better S-Box construction.

Keywords: cryptographic properties, Truth Table S-Boxes, S-Boxes characteristic, deterministic process

Procedia PDF Downloads 362

Authors: Rohan V. Ambekar, Shrirang N. Tande

Abstract:

The present study estimates the seismic response reduction factor (R) of reinforced concrete special moment resisting frame (SMRF) with and without shear wall using static nonlinear (pushover) analysis. Calculation of response reduction factor (R) is done as per the new formulation of response reduction factor (R) given by Applied Technology Council (ATC)-19 which is the product of strength factor (Rs), ductility factor (Rµ) and redundancy factor (RR). The analysis revealed that these three factors affect the actual value of response reduction factor (R) and therefore they must be taken into consideration while determining the appropriate response reduction factor to be used during the seismic design process. The actual values required for determination of response reduction factor (R) is worked out on the basis of pushover curve which is a plot of base shear verses roof displacement. Finally, the calculated values of response reduction factor (R) of reinforced concrete special moment resisting frame (SMRF) with and without shear wall are compared with the codal values.

Keywords: response reduction factor, ductility ratio, base shear, special moment resisting frames

Procedia PDF Downloads 487