Search results for: DFT calculation
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1239

Search results for: DFT calculation

1089 Electronic Structure Calculation of AsSiTeB/SiAsBTe Nanostructures Using Density Functional Theory

Authors: Ankit Kargeti, Ravikant Shrivastav, Tabish Rasheed

Abstract:

The electronic structure calculation for the nanoclusters of AsSiTeB/SiAsBTe quaternary semiconductor alloy belonging to the III-V Group elements was performed. Motivation for this research work was to look for accurate electronic and geometric data of small nanoclusters of AsSiTeB/SiAsBTe in the gaseous form. The two clusters, one in the linear form and the other in the bent form, were studied under the framework of Density Functional Theory (DFT) using the B3LYP functional and LANL2DZ basis set with the software packaged Gaussian 16. We have discussed the Optimized Energy, Frontier Orbital Energy Gap in terms of HOMO-LUMO, Dipole Moment, Ionization Potential, Electron Affinity, Binding Energy, Embedding Energy, Density of States (DoS) spectrum for both structures. The important findings of the predicted nanostructures are that these structures have wide band gap energy, where linear structure has band gap energy (Eg) value is 2.375 eV and bent structure (Eg) value is 2.778 eV. Therefore, these structures can be utilized as wide band gap semiconductors. These structures have high electron affinity value of 4.259 eV for the linear structure and electron affinity value of 3.387 eV for the bent structure form. It shows that electron acceptor capability is high for both forms. The widely known application of these compounds is in the light emitting diodes due to their wide band gap nature.

Keywords: density functional theory, DFT, density functional theory, nanostructures, HOMO-LUMO, density of states

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1088 The Impact of Reducing Road Traffic Speed in London on Noise Levels: A Comparative Study of Field Measurement and Theoretical Calculation

Authors: Jessica Cecchinelli, Amer Ali

Abstract:

The continuing growth in road traffic and the resultant impact on the level of pollution and safety especially in urban areas have led local and national authorities to reduce traffic speed and flow in major towns and cities. Various boroughs of London have recently reduced the in-city speed limit from 30mph to 20mph mainly to calm traffic, improve safety and reduce noise and vibration. This paper reports the detailed field measurements using noise sensor and analyser and the corresponding theoretical calculations and analysis of the noise levels on a number of roads in the central London Borough of Camden where speed limit was reduced from 30mph to 20mph in all roads except the major routes of the ‘Transport for London (TfL)’. The measurements, which included the key noise levels and scales at residential streets and main roads, were conducted during weekdays and weekends normal and rush hours. The theoretical calculations were done according to the UK procedure ‘Calculation of Road Traffic Noise 1988’ and with conversion to the European L-day, L-evening, L-night, and L-den and other important levels. The current study also includes comparable data and analysis from previously measured noise in the Borough of Camden and other boroughs of central London. Classified traffic flow and speed on the roads concerned were observed and used in the calculation part of the study. Relevant data and description of the weather condition are reported. The paper also reports a field survey in the form of face-to-face interview questionnaires, which was carried out in parallel with the field measurement of noise, in order to ascertain the opinions and views of local residents and workers in the reduced speed zones of 20mph. The main findings are that the reduction in speed had reduced the noise pollution on the studied zones and that the measured and calculated noise levels for each speed zone are closely matched. Among the other findings was that of the field survey of the opinions and views of the local residents and workers in the reduced speed 20mph zones who supported the scheme and felt that it had improved the quality of life in their areas giving a sense of calmness and safety particularly for families with children, the elderly, and encouraged pedestrians and cyclists. The key conclusions are that lowering the speed limit in built-up areas would not just reduce the number of serious accidents but it would also reduce the noise pollution and promote clean modes of transport particularly walking and cycling. The details of the site observations and the corresponding calculations together with critical comparative analysis and relevant conclusions will be reported in the full version of the paper.

Keywords: noise calculation, noise field measurement, road traffic noise, speed limit in london, survey of people satisfaction

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1087 Comparison between Deterministic and Probabilistic Stability Analysis, Featuring Consequent Risk Assessment

Authors: Isabela Moreira Queiroz

Abstract:

Slope stability analyses are largely carried out by deterministic methods and evaluated through a single security factor. Although it is known that the geotechnical parameters can present great dispersal, such analyses are considered fixed and known. The probabilistic methods, in turn, incorporate the variability of input key parameters (random variables), resulting in a range of values of safety factors, thus enabling the determination of the probability of failure, which is an essential parameter in the calculation of the risk (probability multiplied by the consequence of the event). Among the probabilistic methods, there are three frequently used methods in geotechnical society: FOSM (First-Order, Second-Moment), Rosenblueth (Point Estimates) and Monte Carlo. This paper presents a comparison between the results from deterministic and probabilistic analyses (FOSM method, Monte Carlo and Rosenblueth) applied to a hypothetical slope. The end was held to evaluate the behavior of the slope and consequent risk analysis, which is used to calculate the risk and analyze their mitigation and control solutions. It can be observed that the results obtained by the three probabilistic methods were quite close. It should be noticed that the calculation of the risk makes it possible to list the priority to the implementation of mitigation measures. Therefore, it is recommended to do a good assessment of the geological-geotechnical model incorporating the uncertainty in viability, design, construction, operation and closure by means of risk management. 

Keywords: probabilistic methods, risk assessment, risk management, slope stability

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1086 Ground Deformation Module for the New Laboratory Methods

Authors: O. Giorgishvili

Abstract:

For calculation of foundations one of the important characteristics is the module of deformation (E0). As we all know, the main goal of calculation of the foundations of buildings on deformation is to arrange the base settling and difference in settlings in such limits that do not cause origination of cracks and changes in design levels that will be dangerous to standard operation in the buildings and their individual structures. As is known from the literature and the practical application, the modulus of deformation is determined by two basic methods: laboratory method, soil test on compression (without the side widening) and soil test in field conditions. As we know, the deformation modulus of soil determined by field method is closer to the actual modulus deformation of soil, but the complexity of the tests to be carried out and the financial concerns did not allow determination of ground deformation modulus by field method. Therefore, we determine the ground modulus of deformation by compression method without side widening. Concerning this, we introduce a new way for determination of ground modulus of deformation by laboratory order that occurs by side widening and more accurately reflects the ground modulus of deformation and more accurately reflects the actual modulus of deformation and closer to the modulus of deformation determined by the field method. In this regard, we bring a new approach on the ground deformation detection laboratory module, which is done by widening sides. The tests and the results showed that the proposed method of ground deformation modulus is closer to the results that are obtained in the field, which reflects the foundation's work in real terms more accurately than the compression of the ground deformation module.

Keywords: build, deformation modulus, foundations, ground, laboratory research

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1085 Evolution of Approaches to Cost Calculation in the Conditions of the Modern Russian Economy

Authors: Elena Tkachenko, Vladimir Kokh, Alina Osipenko, Vladislav Surkov

Abstract:

The modern period of development of Russian economy is fraught with a number of problems related to limitations in the use of traditional planning and financial management tools. Restrictions in the use of foreign software when performing an order of the Russian Government, on the one hand, and sanctions limiting the support of the major ERP and MRP II systems in the Russian Federation, on the other hand, entail the necessity to appeal to the basics of developing budgeting and analysis systems for industrial enterprises. Thus, cost calculation theory becomes the theoretical foundation for the development of industrial cost management systems. Based on the foregoing, it would be fair to make an assumption that the development of a working managerial accounting model on an industrial enterprise using an automated enterprise resource management system should rest upon the concept of the inevitability of alterations of business processes. On the other hand, optimized business processes make the architecture of financial analytics more transparent and permit the use of all the benefits of data cubes. The metrics and indicator slices provide online assessment of the state of key business processes at a given moment of time, which improves the quality of managerial decisions considerably. Therefore, the bilateral sanctions situation boosted the development of corporate business analytics and took industrial companies to the next level of understanding of business processes.

Keywords: cost culculation, ERP, OLAP, modern Russian economy

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1084 A New Model to Perform Preliminary Evaluations of Complex Systems for the Production of Energy for Buildings: Case Study

Authors: Roberto de Lieto Vollaro, Emanuele de Lieto Vollaro, Gianluca Coltrinari

Abstract:

The building sector is responsible, in many industrialized countries, for about 40% of the total energy requirements, so it seems necessary to devote some efforts in this area in order to achieve a significant reduction of energy consumption and of greenhouse gases emissions. The paper presents a study aiming at providing a design methodology able to identify the best configuration of the system building/plant, from a technical, economic and environmentally point of view. Normally, the classical approach involves a building's energy loads analysis under steady state conditions, and subsequent selection of measures aimed at improving the energy performance, based on previous experience made by architects and engineers in the design team. Instead, the proposed approach uses a sequence of two well known scientifically validated calculation methods (TRNSYS and RETScreen), that allow quite a detailed feasibility analysis. To assess the validity of the calculation model, an existing, historical building in Central Italy, that will be the object of restoration and preservative redevelopment, was selected as a case-study. The building is made of a basement and three floors, with a total floor area of about 3,000 square meters. The first step has been the determination of the heating and cooling energy loads of the building in a dynamic regime by means of TRNSYS, which allows to simulate the real energy needs of the building in function of its use. Traditional methodologies, based as they are on steady-state conditions, cannot faithfully reproduce the effects of varying climatic conditions and of inertial properties of the structure. With TRNSYS it is possible to obtain quite accurate and reliable results, that allow to identify effective combinations building-HVAC system. The second step has consisted of using output data obtained with TRNSYS as input to the calculation model RETScreen, which enables to compare different system configurations from the energy, environmental and financial point of view, with an analysis of investment, and operation and maintenance costs, so allowing to determine the economic benefit of possible interventions. The classical methodology often leads to the choice of conventional plant systems, while RETScreen provides a financial-economic assessment for innovative energy systems and low environmental impact. Computational analysis can help in the design phase, particularly in the case of complex structures with centralized plant systems, by comparing the data returned by the calculation model RETScreen for different design options. For example, the analysis performed on the building, taken as a case study, found that the most suitable plant solution, taking into account technical, economic and environmental aspects, is the one based on a CCHP system (Combined Cooling, Heating, and Power) using an internal combustion engine.

Keywords: energy, system, building, cooling, electrical

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1083 Estimation of the Road Traffic Emissions and Dispersion in the Developing Countries Conditions

Authors: Hicham Gourgue, Ahmed Aharoune, Ahmed Ihlal

Abstract:

We present in this work our model of road traffic emissions (line sources) and dispersion of these emissions, named DISPOLSPEM (Dispersion of Poly Sources and Pollutants Emission Model). In its emission part, this model was designed to keep the consistent bottom-up and top-down approaches. It also allows to generate emission inventories from reduced input parameters being adapted to existing conditions in Morocco and in the other developing countries. While several simplifications are made, all the performance of the model results are kept. A further important advantage of the model is that it allows the uncertainty calculation and emission rate uncertainty according to each of the input parameters. In the dispersion part of the model, an improved line source model has been developed, implemented and tested against a reference solution. It provides improvement in accuracy over previous formulas of line source Gaussian plume model, without being too demanding in terms of computational resources. In the case study presented here, the biggest errors were associated with the ends of line source sections; these errors will be canceled by adjacent sections of line sources during the simulation of a road network. In cases where the wind is parallel to the source line, the use of the combination discretized source and analytical line source formulas minimizes remarkably the error. Because this combination is applied only for a small number of wind directions, it should not excessively increase the calculation time.

Keywords: air pollution, dispersion, emissions, line sources, road traffic, urban transport

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1082 An AI-Based Dynamical Resource Allocation Calculation Algorithm for Unmanned Aerial Vehicle

Authors: Zhou Luchen, Wu Yubing, Burra Venkata Durga Kumar

Abstract:

As the scale of the network becomes larger and more complex than before, the density of user devices is also increasing. The development of Unmanned Aerial Vehicle (UAV) networks is able to collect and transform data in an efficient way by using software-defined networks (SDN) technology. This paper proposed a three-layer distributed and dynamic cluster architecture to manage UAVs by using an AI-based resource allocation calculation algorithm to address the overloading network problem. Through separating services of each UAV, the UAV hierarchical cluster system performs the main function of reducing the network load and transferring user requests, with three sub-tasks including data collection, communication channel organization, and data relaying. In this cluster, a head node and a vice head node UAV are selected considering the Central Processing Unit (CPU), operational (RAM), and permanent (ROM) memory of devices, battery charge, and capacity. The vice head node acts as a backup that stores all the data in the head node. The k-means clustering algorithm is used in order to detect high load regions and form the UAV layered clusters. The whole process of detecting high load areas, forming and selecting UAV clusters, and moving the selected UAV cluster to that area is proposed as offloading traffic algorithm.

Keywords: k-means, resource allocation, SDN, UAV network, unmanned aerial vehicles

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1081 Impact Position Method Based on Distributed Structure Multi-Agent Coordination with JADE

Authors: YU Kaijun, Liang Dong, Zhang Yarong, Jin Zhenzhou, Yang Zhaobao

Abstract:

For the impact monitoring of distributed structures, the traditional positioning methods are based on the time difference, which includes the four-point arc positioning method and the triangulation positioning method. But in the actual operation, these two methods have errors. In this paper, the Multi-Agent Blackboard Coordination Principle is used to combine the two methods. Fusion steps: (1) The four-point arc locating agent calculates the initial point and records it to the Blackboard Module.(2) The triangulation agent gets its initial parameters by accessing the initial point.(3) The triangulation agent constantly accesses the blackboard module to update its initial parameters, and it also logs its calculated point into the blackboard.(4) When the subsequent calculation point and the initial calculation point are within the allowable error, the whole coordination fusion process is finished. This paper presents a Multi-Agent collaboration method whose agent framework is JADE. The JADE platform consists of several agent containers, with the agent running in each container. Because of the perfect management and debugging tools of the JADE, it is very convenient to deal with complex data in a large structure. Finally, based on the data in Jade, the results show that the impact location method based on Multi-Agent coordination fusion can reduce the error of the two methods.

Keywords: impact monitoring, structural health monitoring(SHM), multi-agent system(MAS), black-board coordination, JADE

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1080 Reducing Component Stress during Encapsulation of Electronics: A Simulative Examination of Thermoplastic Foam Injection Molding

Authors: Constantin Ott, Dietmar Drummer

Abstract:

The direct encapsulation of electronic components is an effective way of protecting components against external influences. In addition to achieving a sufficient protective effect, there are two other big challenges for satisfying the increasing demand for encapsulated circuit boards. The encapsulation process should be both suitable for mass production and offer a low component load. Injection molding is a method with good suitability for large series production but also with typically high component stress. In this article, two aims were pursued: first, the development of a calculation model that allows an estimation of the occurring forces based on process variables and material parameters. Second, the evaluation of a new approach for stress reduction by means of thermoplastic foam injection molding. For this purpose, simulation-based process data was generated with the Moldflow simulation tool. Based on this, component stresses were calculated with the calculation model. At the same time, this paper provided a model for estimating the forces occurring during overmolding and derived a solution method for reducing these forces. The suitability of this approach was clearly demonstrated and a significant reduction in shear forces during overmolding was achieved. It was possible to demonstrate a process development that makes it possible to meet the two main requirements of direct encapsulation in addition to a high protective effect.

Keywords: encapsulation, stress reduction, foam-injection-molding, simulation

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1079 Efficiency and Reliability Analysis of SiC-Based and Si-Based DC-DC Buck Converters in Thin-Film PV Systems

Authors: Elaid Bouchetob, Bouchra Nadji

Abstract:

This research paper compares the efficiency and reliability (R(t)) of SiC-based and Si-based DC-DC buck converters in thin layer PV systems with an AI-based MPPT controller. Using Simplorer/Simulink simulations, the study assesses their performance under varying conditions. Results show that the SiC-based converter outperforms the Si-based one in efficiency and cost-effectiveness, especially in high temperature and low irradiance conditions. It also exhibits superior reliability, particularly at high temperature and voltage. Reliability calculation (R(t)) is analyzed to assess system performance over time. The SiC-based converter demonstrates better reliability, considering factors like component failure rates and system lifetime. The research focuses on the buck converter's role in charging a Lithium battery within the PV system. By combining the SiC-based converter and AI-based MPPT controller, higher charging efficiency, improved reliability, and cost-effectiveness are achieved. The SiC-based converter proves superior under challenging conditions, emphasizing its potential for optimizing PV system charging. These findings contribute insights into the efficiency, reliability, and reliability calculation of SiC-based and Si-based converters in PV systems. SiC technology's advantages, coupled with advanced control strategies, promote efficient and sustainable energy storage using Lithium batteries. The research supports PV system design and optimization for reliable renewable energy utilization.

Keywords: efficiency, reliability, artificial intelligence, sic device, thin layer, buck converter

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1078 A Sectional Control Method to Decrease the Accumulated Survey Error of Tunnel Installation Control Network

Authors: Yinggang Guo, Zongchun Li

Abstract:

In order to decrease the accumulated survey error of tunnel installation control network of particle accelerator, a sectional control method is proposed. Firstly, the accumulation rule of positional error with the length of the control network is obtained by simulation calculation according to the shape of the tunnel installation-control-network. Then, the RMS of horizontal positional precision of tunnel backbone control network is taken as the threshold. When the accumulated error is bigger than the threshold, the tunnel installation control network should be divided into subsections reasonably. On each segment, the middle survey station is taken as the datum for independent adjustment calculation. Finally, by taking the backbone control points as faint datums, the weighted partial parameters adjustment is performed with the adjustment results of each segment and the coordinates of backbone control points. The subsections are jointed and unified into the global coordinate system in the adjustment process. An installation control network of the linac with a length of 1.6 km is simulated. The RMS of positional deviation of the proposed method is 2.583 mm, and the RMS of the difference of positional deviation between adjacent points reaches 0.035 mm. Experimental results show that the proposed sectional control method can not only effectively decrease the accumulated survey error but also guarantee the relative positional precision of the installation control network. So it can be applied in the data processing of tunnel installation control networks, especially for large particle accelerators.

Keywords: alignment, tunnel installation control network, accumulated survey error, sectional control method, datum

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1077 An Automatic Bayesian Classification System for File Format Selection

Authors: Roman Graf, Sergiu Gordea, Heather M. Ryan

Abstract:

This paper presents an approach for the classification of an unstructured format description for identification of file formats. The main contribution of this work is the employment of data mining techniques to support file format selection with just the unstructured text description that comprises the most important format features for a particular organisation. Subsequently, the file format indentification method employs file format classifier and associated configurations to support digital preservation experts with an estimation of required file format. Our goal is to make use of a format specification knowledge base aggregated from a different Web sources in order to select file format for a particular institution. Using the naive Bayes method, the decision support system recommends to an expert, the file format for his institution. The proposed methods facilitate the selection of file format and the quality of a digital preservation process. The presented approach is meant to facilitate decision making for the preservation of digital content in libraries and archives using domain expert knowledge and specifications of file formats. To facilitate decision-making, the aggregated information about the file formats is presented as a file format vocabulary that comprises most common terms that are characteristic for all researched formats. The goal is to suggest a particular file format based on this vocabulary for analysis by an expert. The sample file format calculation and the calculation results including probabilities are presented in the evaluation section.

Keywords: data mining, digital libraries, digital preservation, file format

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1076 Influences of Slope Inclination on the Storage Capacity and Stability of Municipal Solid Waste Landfills

Authors: Feten Chihi, Gabriella Varga

Abstract:

The world's most prevalent waste management strategy is landfills. However, it grew more difficult due to a lack of acceptable waste sites. In order to develop larger landfills and extend their lifespan, the purpose of this article is to expand the capacity of the construction by varying the slope's inclination and to examine its effect on the safety factor. The capacity change with tilt is mathematically determined. Using a new probabilistic calculation method that takes into account the heterogeneity of waste layers, the safety factor for various slope angles is examined. To assess the effect of slope variation on the overall safety of landfills, over a hundred computations were performed for each angle. It has been shown that capacity increases significantly with increasing inclination. Passing from 1:3 to 2:3 slope angles and from 1:3 to 1:2 slope angles, the volume of garbage that can be deposited increases by 40 percent and 25 percent, respectively, of the initial volume. The results of the safety factor indicate that slopes of 1:3 and 1:2 are safe when the standard method (homogenous waste) is used for computation. Using the new approaches, a slope with an inclination of 2:3 can be deemed safe, despite the fact that the calculation does not account for the safety-enhancing effect of daily cover layers. Based on the study reported in this paper, the malty layered nonhomogeneous calculating technique better characterizes the safety factor. As it more closely resembles the actual state of landfills, the employed technique allows for more flexibility in design parameters. This work represents a substantial advance in limiting both safe and economical landfills.

Keywords: landfill, municipal solid waste, slope inclination, capacity, safety factor

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1075 Approach for the Mathematical Calculation of the Damping Factor of Railway Bridges with Ballasted Track

Authors: Andreas Stollwitzer, Lara Bettinelli, Josef Fink

Abstract:

The expansion of the high-speed rail network over the past decades has resulted in new challenges for engineers, including traffic-induced resonance vibrations of railway bridges. Excessive resonance-induced speed-dependent accelerations of railway bridges during high-speed traffic can lead to negative consequences such as fatigue symptoms, distortion of the track, destabilisation of the ballast bed, and potentially even derailment. A realistic prognosis of bridge vibrations during high-speed traffic must not only rely on the right choice of an adequate calculation model for both bridge and train but first and foremost on the use of dynamic model parameters which reflect reality appropriately. However, comparisons between measured and calculated bridge vibrations are often characterised by considerable discrepancies, whereas dynamic calculations overestimate the actual responses and therefore lead to uneconomical results. This gap between measurement and calculation constitutes a complex research issue and can be traced to several causes. One major cause is found in the dynamic properties of the ballasted track, more specifically in the persisting, substantial uncertainties regarding the consideration of the ballasted track (mechanical model and input parameters) in dynamic calculations. Furthermore, the discrepancy is particularly pronounced concerning the damping values of the bridge, as conservative values have to be used in the calculations due to normative specifications and lack of knowledge. By using a large-scale test facility, the analysis of the dynamic behaviour of ballasted track has been a major research topic at the Institute of Structural Engineering/Steel Construction at TU Wien in recent years. This highly specialised test facility is designed for isolated research of the ballasted track's dynamic stiffness and damping properties – independent of the bearing structure. Several mechanical models for the ballasted track consisting of one or more continuous spring-damper elements were developed based on the knowledge gained. These mechanical models can subsequently be integrated into bridge models for dynamic calculations. Furthermore, based on measurements at the test facility, model-dependent stiffness and damping parameters were determined for these mechanical models. As a result, realistic mechanical models of the railway bridge with different levels of detail and sufficiently precise characteristic values are available for bridge engineers. Besides that, this contribution also presents another practical application of such a bridge model: Based on the bridge model, determination equations for the damping factor (as Lehr's damping factor) can be derived. This approach constitutes a first-time method that makes the damping factor of a railway bridge calculable. A comparison of this mathematical approach with measured dynamic parameters of existing railway bridges illustrates, on the one hand, the apparent deviation between normatively prescribed and in-situ measured damping factors. On the other hand, it is also shown that a new approach, which makes it possible to calculate the damping factor, provides results that are close to reality and thus raises potentials for minimising the discrepancy between measurement and calculation.

Keywords: ballasted track, bridge dynamics, damping, model design, railway bridges

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1074 Insights Into Serotonin-Receptor Binding and Stability via Molecular Dynamics Simulations: Key Residues for Electrostatic Interactions and Signal Transduction

Authors: Arunima Verma, Padmabati Mondal

Abstract:

Serotonin-receptor binding plays a key role in several neurological and biological processes, including mood, sleep, hunger, cognition, learning, and memory. In this article, we performed molecular dynamics simulation to examine the key residues that play an essential role in the binding of serotonin to the G-protein-coupled 5-HT₁ᴮ receptor (5-HT₁ᴮ R) via electrostatic interactions. An end-point free energy calculation method (MM-PBSA) determines the stability of the 5-HT1B R due to serotonin binding. The single-point mutation of the polar or charged amino acid residues (Asp129, Thr134) on the binding sites and the calculation of binding free energy validate the importance of these residues in the stability of the serotonin-receptor complex. Principal component analysis indicates the serotonin-bound 5-HT1BR is more stabilized than the apo-receptor in terms of dynamical changes. The difference dynamic cross-correlations map shows the correlation between the transmembrane and mini-Go, which indicates signal transduction happening between mini-Go and the receptor. Allosteric communication reveals the key nodes for signal transduction in 5-HT1BR. These results provide useful insights into the signal transduction pathways and mutagenesis study to regulate the functionality of the complex. The developed protocols can be applied to study local non-covalent interactions and long-range allosteric communications in any protein-ligand system for computer-aided drug design.

Keywords: allostery, CADD, MD simulations, MM-PBSA

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1073 Interaction Evaluation of Silver Ion and Silver Nanoparticles with Dithizone Complexes Using DFT Calculations and NMR Analysis

Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

Abstract:

Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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1072 Improving the Global Competitiveness of SMEs by Logistics Transportation Management: Case Study Chicken Meat Supply Chain

Authors: P. Vanichkobchinda

Abstract:

The Logistics Transportation techniques, Open Vehicle Routing (OVR) is an approach toward transportation cost reduction, especially for long distance pickup and delivery nodes. The outstanding characteristic of OVR is that the route starting node and ending node are not necessary the same as in typical vehicle routing problems. This advantage enables the routing to flow continuously and the vehicle does not always return to its home base. This research aims to develop a heuristic for the open vehicle routing problem with pickup and delivery under time window and loading capacity constraints to minimize the total distance. The proposed heuristic is developed based on the Insertion method, which is a simple method and suitable for the rapid calculation that allows insertion of the new additional transportation requirements along the original paths. According to the heuristic analysis, cost comparisons between the proposed heuristic and companies are using method, nearest neighbor method show that the insertion heuristic. Moreover, the proposed heuristic gave superior solutions in all types of test problems. In conclusion, the proposed heuristic can effectively and efficiently solve the open vehicle routing. The research indicates that the improvement of new transport's calculation and the open vehicle routing with "Insertion Heuristic" represent a better outcome with 34.3 percent in average. in cost savings. Moreover, the proposed heuristic gave superior solutions in all types of test problems. In conclusion, the proposed heuristic can effectively and efficiently solve the open vehicle routing.

Keywords: business competitiveness, cost reduction, SMEs, logistics transportation, VRP

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1071 Study on the Process of Detumbling Space Target by Laser

Authors: Zhang Pinliang, Chen Chuan, Song Guangming, Wu Qiang, Gong Zizheng, Li Ming

Abstract:

The active removal of space debris and asteroid defense are important issues in human space activities. Both of them need a detumbling process, for almost all space debris and asteroid are in a rotating state, and it`s hard and dangerous to capture or remove a target with a relatively high tumbling rate. So it`s necessary to find a method to reduce the angular rate first. The laser ablation method is an efficient way to tackle this detumbling problem, for it`s a contactless technique and can work at a safe distance. In existing research, a laser rotational control strategy based on the estimation of the instantaneous angular velocity of the target has been presented. But their calculation of control torque produced by a laser, which is very important in detumbling operation, is not accurate enough, for the method they used is only suitable for the plane or regularly shaped target, and they did not consider the influence of irregular shape and the size of the spot. In this paper, based on the triangulation reconstruction of the target surface, we propose a new method to calculate the impulse of the irregularly shaped target under both the covered irradiation and spot irradiation of the laser and verify its accuracy by theoretical formula calculation and impulse measurement experiment. Then we use it to study the process of detumbling cylinder and asteroid by laser. The result shows that the new method is universally practical and has high precision; it will take more than 13.9 hours to stop the rotation of Bennu with 1E+05kJ laser pulse energy; the speed of the detumbling process depends on the distance between the spot and the centroid of the target, which can be found an optimal value in every particular case.

Keywords: detumbling, laser ablation drive, space target, space debris remove

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1070 Modeling of Sediment Yield and Streamflow of Watershed Basin in the Philippines Using the Soil Water Assessment Tool Model for Watershed Sustainability

Authors: Warda L. Panondi, Norihiro Izumi

Abstract:

Sedimentation is a significant threat to the sustainability of reservoirs and their watershed. In the Philippines, the Pulangi watershed experienced a high sediment loss mainly due to land conversions and plantations that showed critical erosion rates beyond the tolerable limit of -10 ton/ha/yr in all of its sub-basin. From this event, the prediction of runoff volume and sediment yield is essential to examine using the country's soil conservation techniques realistically. In this research, the Pulangi watershed was modeled using the soil water assessment tool (SWAT) to predict its watershed basin's annual runoff and sediment yield. For the calibration and validation of the model, the SWAT-CUP was utilized. The model was calibrated with monthly discharge data for 1990-1993 and validated for 1994-1997. Simultaneously, the sediment yield was calibrated in 2014 and validated in 2015 because of limited observed datasets. Uncertainty analysis and calculation of efficiency indexes were accomplished through the SUFI-2 algorithm. According to the coefficient of determination (R2), Nash Sutcliffe efficiency (NSE), King-Gupta efficiency (KGE), and PBIAS, the calculation of streamflow indicates a good performance for both calibration and validation periods while the sediment yield resulted in a satisfactory performance for both calibration and validation. Therefore, this study was able to identify the most critical sub-basin and severe needs of soil conservation. Furthermore, this study will provide baseline information to prevent floods and landslides and serve as a useful reference for land-use policies and watershed management and sustainability in the Pulangi watershed.

Keywords: Pulangi watershed, sediment yield, streamflow, SWAT model

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1069 [Keynote Talk]: Applying p-Balanced Energy Technique to Solve Liouville-Type Problems in Calculus

Authors: Lina Wu, Ye Li, Jia Liu

Abstract:

We are interested in solving Liouville-type problems to explore constancy properties for maps or differential forms on Riemannian manifolds. Geometric structures on manifolds, the existence of constancy properties for maps or differential forms, and energy growth for maps or differential forms are intertwined. In this article, we concentrate on discovery of solutions to Liouville-type problems where manifolds are Euclidean spaces (i.e. flat Riemannian manifolds) and maps become real-valued functions. Liouville-type results of vanishing properties for functions are obtained. The original work in our research findings is to extend the q-energy for a function from finite in Lq space to infinite in non-Lq space by applying p-balanced technique where q = p = 2. Calculation skills such as Hölder's Inequality and Tests for Series have been used to evaluate limits and integrations for function energy. Calculation ideas and computational techniques for solving Liouville-type problems shown in this article, which are utilized in Euclidean spaces, can be universalized as a successful algorithm, which works for both maps and differential forms on Riemannian manifolds. This innovative algorithm has a far-reaching impact on research work of solving Liouville-type problems in the general settings involved with infinite energy. The p-balanced technique in this algorithm provides a clue to success on the road of q-energy extension from finite to infinite.

Keywords: differential forms, holder inequality, Liouville-type problems, p-balanced growth, p-harmonic maps, q-energy growth, tests for series

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1068 Research the Causes of Defects and Injuries of Reinforced Concrete and Stone Construction

Authors: Akaki Qatamidze

Abstract:

Implementation of the project will be a step forward in terms of reliability in Georgia and the improvement of the construction and the development of construction. Completion of the project is expected to result in a complete knowledge, which is expressed in concrete and stone structures of assessing the technical condition of the processing. This method is based on a detailed examination of the structure, in order to establish the injuries and the elimination of the possibility of changing the structural scheme of the new requirements and architectural preservationists. Reinforced concrete and stone structures research project carried out in a systematic analysis of the important approach is to optimize the process of research and development of new knowledge in the neighboring areas. In addition, the problem of physical and mathematical models of rational consent, the main pillar of the physical (in-situ) data and mathematical calculation models and physical experiments are used only for the calculation model specification and verification. Reinforced concrete and stone construction defects and failures the causes of the proposed research to enhance the effectiveness of their maximum automation capabilities and expenditure of resources to reduce the recommended system analysis of the methodological concept-based approach, as modern science and technology major particularity of one, it will allow all family structures to be identified for the same work stages and procedures, which makes it possible to exclude subjectivity and addresses the problem of the optimal direction. It discussed the methodology of the project and to establish a major step forward in the construction trades and practical assistance to engineers, supervisors, and technical experts in the construction of the settlement of the problem.

Keywords: building, reinforced concrete, expertise, stone structures

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1067 Automation of Embodied Energy Calculations for Buildings through Building Information Modelling

Authors: Ahmad Odeh

Abstract:

Researchers are currently more concerned about the calculations of energy at the operational stage, mainly due to its larger environmental impact, but the fact remains, embodied energies represent a substantial contributor unaccounted for in the overall energy computation method. The calculation of materials’ embodied energy during the construction stage is complicated. This is due to the various factors involved. The equipment used, fuel needed, and electricity required for each type of materials varies with location and thus the embodied energy will differ for each project. Moreover, the method used in manufacturing, transporting and putting in place will have significant influence on the materials’ embodied energy. This anomaly has made it difficult to calculate or even bench mark the usage of such energies. This paper presents a model aimed at calculating embodied energies based on such variabilities. It presents a systematic approach that uses an efficient method of calculation to provide a new insight for the selection of construction materials. The model is developed in a BIM environment. The quantification of materials’ energy is determined over the three main stages of their lifecycle: manufacturing, transporting and placing. The model uses three major databases each of which contains set of the construction materials that are most commonly used in building projects. The first dataset holds information about the energy required to manufacture any type of materials, the second includes information about the energy required for transporting the materials while the third stores information about the energy required by machinery to place the materials in their intended locations. Through geospatial data analysis, the model automatically calculates the distances between the suppliers and construction sites and then uses dataset information for energy computations. The computational sum of all the energies is automatically calculated and then the model provides designers with a list of usable equipment along with the associated embodied energies.

Keywords: BIM, lifecycle energy assessment, building automation, energy conservation

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1066 Correlation Between Diastolic Function and Lower GLS in Hypertensive Patients

Authors: A. Kherraf, S. Ouarrak, L. Azzouzi, R. Habbal

Abstract:

Introduction: Preserved LVEF heart failure is an important cause of mortality and morbidity in hypertensive patients. A strong correlation between impaired diastolic function and longitudinal systolic dysfunction. could have several explanations, first, the diastole is an energy dependent process, especially during its first phase, it also includes active systolic components during the phase of iso volumetric relaxation, in addition, the impairment of the intrinsic myocytic function is part of hypertensive pathology as evidenced by recent studies. METHODS AND MATERIALS: This work consists of performing in a series of 333 hypertensive patients (aged 25 to 75 years) a complete echocardiographic study, including LVEF by Simpson biplane method, the calculation of the indexed left ventricular mass, the analysis of the diastolic function, and finally, the study of the longitudinal deformation of the LV by the technique of speckletracking (calculation of the GLS). Patients with secondary hypertension, leaky or stenosing valve disease, arrhythmia, and a history of coronary insufficiency were excluded from this study. RESULTS: Of the 333 hypertensive patients, 225 patients (67.5%) had impaired diastolic function, of which 60 patients (18%) had high filling pressures. 49.39% had echocardigraphic HVG, Almost all of these patients (60 patients) had low GLS. There is a statistically very significant relationship between lower GLS and increased left ventricular filling pressures in hypertensive patients. These results suggest that increased filling pressures are closely associated with atrioventricular interaction in patients with hypertension, with a strong correlation with impairment of longitudinal systolic function and diastolic function CONCLUSION: Overall, a linear relationship is established between increased left ventricular mass, diastolic dysfunction, and longitudinal LV systolic dysfunction

Keywords: hypertension, diastolic function, left ventricle, heart failure

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1065 Analysis of Force Convection in Bandung Triga Reactor Core Plate Types Fueled Using Coolod-N2

Authors: K. A. Sudjatmi, Endiah Puji Hastuti, Surip Widodo, Reinaldy Nazar

Abstract:

Any pretensions to stop the production of TRIGA fuel elements by TRIGA reactor fuel elements manufacturer should be anticipated by the operating agency of TRIGA reactor to replace the cylinder type fuel element with plate type fuel element, that available on the market. This away was performed the calculation on U3Si2Al fuel with uranium enrichment of 19.75% and a load level of 2.96 gU/cm3. Maximum power that can be operated on free convection cooling mode at the BANDUNG TRIGA reactor fuel plate was 600 kW. This study has been conducted thermalhydraulic characteristic calculation model of the reactor core power 2MW. BANDUNG TRIGA reactor core fueled plate type is composed of 16 fuel elements, 4 control elements and one irradiation facility which is located right in the middle of the core. The reactor core is cooled using a pump which is already available with flow rate 900 gpm. Analysis on forced convection cooling mode with flow from the top down from 10%, 20%, 30% and so on up to a 100% rate of coolant flow. performed using the COOLOD-N2 code. The calculations result showed that the 2 MW power with inlet coolant temperature at 37 °C and cooling rate percentage of 50%, then the coolant temperature, maximum cladding and meat respectively 64.96 oC, 124.81 oC, and 125.08 oC, DNBR (departure from nucleate boiling ratio)=1.23 and OFIR (onset of flow instability ratio)=1:00. The results are expected to be used as a reference for determining the power and cooling rate level of the BANDUNG TRIGA reactor core plate types fueled.

Keywords: TRIGA, COOLOD-N2, plate type fuel element, force convection, thermal hydraulic characteristic

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1064 Extreme Value Theory Applied in Reliability Analysis: Case Study of Diesel Generator Fans

Authors: Jelena Vucicevic

Abstract:

Reliability analysis represents a very important task in different areas of work. In any industry, this is crucial for maintenance, efficiency, safety and monetary costs. There are ways to calculate reliability, unreliability, failure density and failure rate. In this paper, the results for the reliability of diesel generator fans were calculated through Extreme Value Theory. The Extreme Value Theory is not widely used in the engineering field. Its usage is well known in other areas such as hydrology, meteorology, finance. The significance of this theory is in the fact that unlike the other statistical methods it is focused on rare and extreme values, and not on average. It should be noted that this theory is not designed exclusively for extreme events, but for extreme values in any event. Therefore, this is a great opportunity to apply the theory and test if it could be applied in this situation. The significance of the work is the calculation of time to failure or reliability in a new way, using statistic. Another advantage of this calculation is that there is no need for technical details and it can be implemented in any part for which we need to know the time to fail in order to have appropriate maintenance, but also to maximize usage and minimize costs. In this case, calculations have been made on diesel generator fans but the same principle can be applied to any other part. The data for this paper came from a field engineering study of the time to failure of diesel generator fans. The ultimate goal was to decide whether or not to replace the working fans with a higher quality fan to prevent future failures. The results achieved in this method will show the approximation of time for which the fans will work as they should, and the percentage of probability of fans working more than certain estimated time. Extreme Value Theory can be applied not only for rare and extreme events, but for any event that has values which we can consider as extreme.

Keywords: extreme value theory, lifetime, reliability analysis, statistic, time to failure

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1063 Optimization Method of the Number of Berth at Bus Rapid Transit Stations Based on Passenger Flow Demand

Authors: Wei Kunkun, Cao Wanyang, Xu Yujie, Qiao Yuzhi, Liu Yingning

Abstract:

The reasonable design of bus parking spaces can improve the traffic capacity of the station and reduce traffic congestion. In order to reasonably determine the number of berths at BRT (Bus Rapid Transit) stops, it is based on the actual bus rapid transit station observation data, scheduling data, and passenger flow data. Optimize the number of station berths from the perspective of optimizing the balance of supply and demand at the site. Combined with the classical capacity calculation model, this paper first analyzes the important factors affecting the traffic capacity of BRT stops by using SPSS PRO and MATLAB programming software, namely the distribution of BRT stops and the distribution of BRT stop time. Secondly, the method of calculating the number of the classic human capital management (HCM) model is optimized based on the actual passenger demand of the station, and the method applicable to the actual number of station berths is proposed. Taking Gangding Station of Zhongshan Avenue Bus Rapid Transit Corridor in Guangzhou as an example, based on the calculation method proposed in this paper, the number of berths of sub-station 1, sub-station 2 and sub-station 3 is 2, which reduces the road space of the station by 33.3% compared with the previous berth 3 of each sub-station, and returns to social vehicles. Therefore, under the condition of ensuring the passenger flow demand of BRT stations, the road space of the station is reduced, and the road is returned to social vehicles, the traffic capacity of social vehicles is improved, and the traffic capacity and efficiency of the BRT corridor system are improved as a whole.

Keywords: urban transportation, bus rapid transit station, HCM model, capacity, number of berths

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1062 Numerical Calculation and Analysis of Fine Echo Characteristics of Underwater Hemispherical Cylindrical Shell

Authors: Hongjian Jia

Abstract:

A finite-length cylindrical shell with a spherical cap is a typical engineering approximation model of actual underwater targets. The research on the omni-directional acoustic scattering characteristics of this target model can provide a favorable basis for the detection and identification of actual underwater targets. The elastic resonance characteristics of the target are the results of the comprehensive effect of the target length, shell-thickness ratio and materials. Under the conditions of different materials and geometric dimensions, the coincidence resonance characteristics of the target have obvious differences. Aiming at this problem, this paper obtains the omni-directional acoustic scattering field of the underwater hemispherical cylindrical shell by numerical calculation and studies the influence of target geometric parameters (length, shell-thickness ratio) and material parameters on the coincidence resonance characteristics of the target in turn. The study found that the formant interval is not a stable value and changes with the incident angle. Among them, the formant interval is less affected by the target length and shell-thickness ratio and is significantly affected by the material properties, which is an effective feature for classifying and identifying targets of different materials. The quadratic polynomial is utilized to fully fit the change relationship between the formant interval and the angle. The results show that the three fitting coefficients of the stainless steel and aluminum targets are significantly different, which can be used as an effective feature parameter to characterize the target materials.

Keywords: hemispherical cylindrical shell;, fine echo characteristics;, geometric and material parameters;, formant interval

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1061 Performance Evaluation of the CareSTART S1 Analyzer for Quantitative Point-Of-Care Measurement of Glucose-6-Phosphate Dehydrogenase Activity

Authors: Haiyoung Jung, Mi Joung Leem, Sun Hwa Lee

Abstract:

Background & Objective: Glucose-6-phosphate dehydrogenase (G6PD) deficiency is a genetic abnormality that results in an inadequate amount of G6PD, leading to increased susceptibility of red blood cells to reactive oxygen species and hemolysis. The present study aimed to evaluate the careSTARTTM S1 analyzer for measuring G6PD activity to hemoglobin (Hb) ratio. Methods: Precision for G6PD activity and hemoglobin measurement was evaluated using control materials with two levels on five repeated runs per day for five days. The analytic performance of the careSTARTTM S1 analyzer was compared with spectrophotometry in 40 patient samples. Reference ranges suggested by the manufacturer were validated in 20 healthy males and females each. Results: The careSTARTTM S1 analyzer demonstrated precision of 6.0% for low-level (14~45 U/dL) and 2.7% for high-level (60~90 U/dL) control in G6PD activity, and 1.4% in hemoglobin (7.9~16.3 u/g Hb). A comparison study of G6PD to Hb ratio between the careSTARTTM S1 analyzer and spectrophotometry showed an average difference of 29.1% with a positive bias of the careSTARTTM S1 analyzer. All normal samples from the healthy population were validated for the suggested reference range for males (≥2.19 U/g Hb) and females (≥5.83 U/g Hb). Conclusion: The careSTARTTM S1 analyzer demonstrated good analytical performance and can replace the current spectrophotometric measurement of G6PD enzyme activity. In the aspect of the management of clinical laboratories, it can be a reasonable option as a point-of-care analyzer with minimal handling of samples and reagents, in addition to the automatic calculation of the ratio of measured G6PD activity and Hb concentration, to minimize any clerical errors involved with manual calculation.

Keywords: POCT, G6PD, performance evaluation, careSTART

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1060 Study of Evapotranspiration for Pune District

Authors: Ranjeet Sable, Mahotsavi Patil, Aadesh Nimbalkar, Prajakta Palaskar, Ritu Sagar

Abstract:

The exact amount of water used by various crops in different climatic conditions is necessary to step for design, planning, and management of irrigation schemes, water resources, scheduling of irrigation systems. Evaporation and transpiration are combinable called as evapotranspiration. Water loss from trees during photosynthesis is called as transpiration and when water gets converted into gaseous state is called evaporation. For calculation of correct evapotranspiration, we have to choose the method in such way that is should be suitable and require minimum climatic data also it should be applicable for wide range of climatic conditions. In hydrology, there are multiple correlations and regression is generally used to develop relationships between three or more hydrological variables by knowing the dependence between them. This research work includes the study of various methods for calculation of evapotranspiration and selects reasonable and suitable one Pune region (Maharashtra state). As field methods are very costly, time-consuming and not give appropriate results if the suitable climate is not maintained. Observation recorded at Pune metrological stations are used to calculate evapotranspiration with the help of Radiation Method (RAD), Modified Penman Method (MPM), Thornthwaite Method (THW), Blaney-Criddle (BCL), Christiansen Equation (CNM), Hargreaves Method (HGM), from which Hargreaves and Thornthwaite are temperature based methods. Performance of all these methods are compared with Modified Penman method and method which showing less variation with standard Modified Penman method (MPM) is selected as the suitable one. Evapotranspiration values are estimated on a monthly basis. Comparative analysis in this research used for selection for raw data-dependent methods in case of missing data.

Keywords: Blaney-Criddle, Christiansen equation evapotranspiration, Hargreaves method, precipitations, Penman method, water use efficiency

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