Search results for: long time simulations

Authors: Hammadi Larbi

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Water erosion, the main cause of the siltation of a dam, is a natural phenomenon governed by natural physical factors such as aggressiveness, climate change, topography, lithology, and vegetation cover. Currently, a vase from certain dams is released downstream of the dikes during devastation by hydraulic means. The vases are characterized by complex rheological behaviors: rheofluidification, yield stress, plasticity, and thixotropy. In this work, we studied the effect of the aging time of the vase in the dam and the mass concentration of the vase on the flow behavior of a vase from the Fergoug dam located in the Mascara region. In order to test the reproducibility of results, two replicates were performed for most of the experiments. The flow behavior of the vase studied as a function of storage time and mass concentration is analyzed by the Herschel Bulkey model. The increase in the aging time of the vase in the dam causes an increase in the yield stress and the consistency index of the vase. This phenomenon can be explained by the adsorption of the water by the vase and the increase in volume by swelling, which modifies the rheological parameters of the vase. The increase in the mass concentration in the vase leads to an increase in the yield stress and the consistency index as a function of the concentration. This behavior could be explained by interactions between the granules of the vase suspension. On the other hand, the increase in the aging time and the mass concentration of the vase in the dam causes a reduction in the flow index of the vase. The study also showed an exponential decrease in apparent viscosity with the increase in the aging time of the vase in the dam. If a vase is allowed to age long enough for the yield stress to be close to infinity, its apparent viscosity is also close to infinity; then the apparent viscosity also tends towards infinity; this can, for example, subsequently pose problems when dredging dams. For good dam management, it could be then deduced to reduce the dredging time of the dams as much as possible.

Keywords: vase of dam, aging time, rheological behavior, yield stress, apparent viscosity, thixotropy

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Authors: Lu Zhao, Nadir Farhi, Yeltsin Valero, Zoi Christoforou, Nadia Haddadou

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In this paper, a long short-term memory (LSTM) neural network model is proposed to replicate simultaneously car-following and lane-changing behaviors in road networks. By combining two kinds of LSTM layers and three input designs of the neural network, six variants of the LSTM model have been created. These models were trained and tested on the NGSIM 101 dataset, and the results were evaluated in terms of longitudinal speed and lateral position, respectively. Then, we compared the LSTM model with a classical car-following model (the intelligent driving model (IDM)) in the part of speed decision. In addition, the LSTM model is compared with a model using classical neural networks. After the comparison, the LSTM model demonstrates higher accuracy than the physical model IDM in terms of car-following behavior and displays better performance with regard to both car-following and lane-changing behavior compared to the classical neural network model.

Keywords: traffic modeling, neural networks, LSTM, car-following, lane-change

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Authors: Seyoung Kim, Jeongmin Kim, Kwang Ryel Ryu

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A database that records average traffic speeds measured at five-minute intervals for all the links in the traffic network of a metropolitan city. While learning from this data the models that can predict future traffic speed would be beneficial for the applications such as the car navigation system, building predictive models for every link becomes a nontrivial job if the number of links in a given network is huge. An advantage of adopting k-nearest neighbor (k-NN) as predictive models is that it does not require any explicit model building. Instead, k-NN takes a long time to make a prediction because it needs to search for the k-nearest neighbors in the database at prediction time. In this paper, we investigate how much we can speed up k-NN in making traffic speed predictions by reducing the amount of data to be searched for without a significant sacrifice of prediction accuracy. The rationale behind this is that we had a better look at only the recent data because the traffic patterns not only repeat daily or weekly but also change over time. In our experiments, we build several different k-NN models employing different sets of features which are the current and past traffic speeds of the target link and the neighbor links in its up/down-stream. The performances of these models are compared by measuring the average prediction accuracy and the average time taken to make a prediction using various amounts of data.

Keywords: big data, k-NN, machine learning, traffic speed prediction

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Authors: Farheen Akram

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Research and Development (R&D) is the most crucial element of the firm’s survival in a competitive business environment. R&D is a long-term investment; therefore, executives having the power to make the investment decisions may be pessimistic when their compensation is closely linked with short-term firm performance. Thus, the current study investigates the impact of board composition and executives’ compensation (cash or short-term benefits and LTIs) on R&D spending using a sample of 85 S&P/100 firms listed on the Australian Stock Exchange (ASX) in 2017. SmartPLS (v.3.2.7) was used to evaluate the proposed model of current research. The empirical findings of this study indicate that board composition has a significant and positive effect on R&D spending. While, as expected, executive cash compensation has negative and Long-Term-Incentives (LTIs) has a positive impact on R&D spending. Based on current findings, the study suggested that myopic behavior of CEOs and top management towards long-term value creation investment like R&D can be controlled by using long-term compensation rewards.

Keywords: cash compensation, LTIs, board composition, R&D spending

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Authors: Qi Xiu, Hiromu Hota, Yohsuke Ishii, Takuya Oda

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Recently, collectable manufacturing data are rapidly increasing. On the other hand, mega recall is getting serious as a social problem. Under such circumstances, there are increasing needs for preventing mega recalls by defect analysis such as root cause analysis and abnormal detection utilizing manufacturing data. However, the time to classify strings in manufacturing data by traditional method is too long to meet requirement of quick defect analysis. Therefore, we present String Length Distribution Classification method (SLDC) to correctly classify strings in a short time. This method learns character features, especially string length distribution from Product ID, Machine ID in BOM and asset list. By applying the proposal to strings in actual manufacturing data, we verified that the classification time of strings can be reduced by 80%. As a result, it can be estimated that the requirement of quick defect analysis can be fulfilled.

Keywords: string classification, data quality, feature selection, probability distribution, string length

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Farhia Hassan Mohamed

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This study examined the macroeconomic factors that affect the inflation Rate in Somalia using quarterly time series data from 1991q1 to 2017q4 retired from World Development Indicators and SESRIC. It employed the vector error correction model (VECM) and Granger Causality method to measure the long-run and short-run causality of the GDP, inflation exchange rate, and unemployment. The study confirmed that there is one cointegration equation between GDP, exchange rate, inflation, and unemployment in Somalia. However, the VECM model's result indicates a long-run relationship among variables. The VEC Granger causality/Block Exogeneity Wald test result confirmed that all covariates are statistically significant at 5% and are Granger's cause of inflation in the short term. Finally, the impulse response result showed that inflation responds negatively to the shocks from the exchange rate and unemployment rate and positively to GDP and itself. Drawing from the empirical findings, the study makes several policy recommendations for both the monetary and Government sides.

Keywords: CPI, OP, exchange rate, inflation ADF, Johansen, PP, VECM, impulse, ECT

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Authors: Abdulaziz Alnajem, Amit Sharma

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Business Case: Project delivery and enhancing activities' completion in the shortest possible time is critical during execution to proceed with the subsequent phases of Procurement, C & C phases of Contracts to have the required Production facilities/Infrastructure in place to achieve the Company strategic objective of 4.0 MBOPD oil production. SOR (Statement of requirement): Design and Engineering phase of Projects execution takes a long time. It is observed that, in most of the cases, company has crossed the Project Design Submittals review time as per the Contract/Company Standards, resulting into delays in projects completion, and cost impact to the company. Study Scope: Scope of the study covers the process from date of first submission of D & E documents by the contractor to final approval by the controlling team to proceed with the procurement of materials. This scope covers projects handled by the company’s project management teams and includes only the internal review process by the company.

Keywords: business management system, project management, oil and gas, analysis, improvement, design, delays

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Authors: Mara Balestrieri

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Climate change has long been the focus of attention for the growing impact of extreme weather events and global warming in many areas of the planet and the evidence of economic, social, and environmental damage caused by global warming. Nowadays, climate change is recognized as a critical global problem. Several initiatives have been undertaken over time to enhance the long theoretical debate and field experience in order to reduce Co2 emissions and contain climate alteration. However, the awareness that climate change is already taking place has led to a growing demand for adaptation. It is certainly a matter of anticipating the negative effects of climate change but, at the same time, implementing appropriate actions to prevent climate change-related damage, minimize the problems that may result, and also seize any opportunities that may arise. Consequently, adaptation has become a core element of climate policy and research. However, the attention to this issue has not developed in a uniform manner across countries. Some countries are further ahead than others. This paper examines the literature on climate change adaptation developed until 2018 in Italy, considering the urban dimension, to provide a framework for it, and to identify main topics and features. The papers were selected from Scopus and were analyzed through a matrix that we propose. Results demonstrate that adaptation to climate change studies attracted increasing attention from Italian scientific communities in the last years, although Italian scientific production is still quantitatively lower than in other countries and describes strengths and weaknesses in line with international panorama with respect to objectives, sectors, and problems.

Keywords: adaptation, bibliometric literature, climate change, urban studies

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Authors: Tzu-Ting Hu, Jung-Der Wang, Ming-Yeng Lin, Jin-Luh Chen, Perng-Jy Tsai

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The vinyl chloride monomer (VCM) has been classified as group 1 (human) carcinogen by the IARC. Workers exposed to VCM are known associated with the development of the liver cancer and hence might cause economical and health losses. Particularly, for those work for the petrochemical industry have been seriously concerned in the environmental and occupational health field. Considering assessing workers’ health risks and their resultant economical and health losses requires the establishment of long-term VCM exposure data for any similar exposure group (SEG) of interest, the development of suitable technologies has become an urgent and important issue. In the present study, VCM exposures for petrochemical industry workers were determined firstly based on the database of the 'Workplace Environmental Monitoring Information Systems (WEMIS)' provided by Taiwan OSHA. Considering the existence of miss data, the reconstruction of historical exposure techniques were then used for completing the long-term exposure data for SEGs with routine operations. For SEGs with non-routine operations, exposure modeling techniques, together with their time/activity records, were adopted for determining their long-term exposure concentrations. The Bayesian decision analysis (BDA) was adopted for conducting exposure and health risk assessments for any given SEG in the petrochemical industry. The resultant excessive cancer risk was then used to determine the corresponding loss of quality-adjusted life expectancy (QALE). Results show that low average concentrations can be found for SEGs with routine operations (e.g., VCM rectification 0.0973 ppm, polymerization 0.306 ppm, reaction tank 0.33 ppm, VCM recovery 1.4 ppm, control room 0.14 ppm, VCM storage tanks 0.095 ppm and wastewater treatment 0.390 ppm), and the above values were much lower than that of the permissible exposure limit (PEL; 3 ppm) of VCM promulgated in Taiwan. For non-routine workers, though their high exposure concentrations, their low exposure time and frequencies result in low corresponding health risks. Through the consideration of exposure assessment results, health risk assessment results, and QALE results simultaneously, it is concluded that the proposed method was useful for prioritizing SEGs for conducting exposure abatement measurements. Particularly, the obtained QALE results further indicate the importance of reducing workers’ VCM exposures, though their exposures were low as in comparison with the PEL and the acceptable health risk.

Keywords: exposure assessment, health risk assessment, petrochemical industry, quality-adjusted life years, vinyl chloride monomer

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Authors: W. Badla

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A numerical investigation has been carried out to examine the behaviour of reinforced concrete slabs to uniform blast loading. The aim of this work is to determine the effects of various parameters on the results. Finite element simulations were performed in the non linear dynamic range using an elasto-plastic damage model. The main parameters considered are: the negative phase of blast loading, time duration, equivalent weight of TNT, distance of the explosive and slab dimensions. Numerical modelling has been performed using ABAQUS/Explicit. The results obtained in terms of displacements and propagation of damage show that the above parameters influence considerably the nonlinear dynamic behaviour of reinforced concrete slabs under uniform blast loading.

Keywords: blast loading, reinforced concrete slabs, elasto-plastic damage model, negative phase, time duration, equivalent weight of TNT, explosive distance, slab dimensions

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Authors: Maria Korman, Carmit Gal, Ella Gabitov, Avi Karni

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The main question addressed in this study was whether the time-of-day wherein training is afforded is a significant factor for motor skill ('how-to', procedural knowledge) acquisition and consolidation into long term memory in the healthy elderly population. Twenty-nine older adults (60-75 years) practiced an explicitly instructed 5-element key-press sequence by repeatedly generating the sequence ‘as fast and accurately as possible’. Contribution of three parameters to acquisition, 24h post-training consolidation, and 1-week retention gains in motor sequence speed was assessed: (a) time of training (morning vs. evening group) (b) sleep quality (actigraphy) and (c) chronotype. All study participants were moderately morning type, according to the Morningness-Eveningness Questionnaire score. All participants had sleep patterns typical of age, with average sleep efficiency of ~ 82%, and approximately 6 hours of sleep. Speed of motor sequence performance in both groups improved to a similar extent during training session. Nevertheless, evening group expressed small but significant overnight consolidation phase gains, while morning group showed only maintenance of performance level attained at the end of training. By 1-week retention test, both groups showed similar performance levels with no significant gains or losses with respect to 24h test. Changes in the tapping patterns at 24h and 1-week post-training were assessed based on normalized Pearson correlation coefficients using the Fisher’s z-transformation in reference to the tapping pattern attained at the end of the training. Significant differences between the groups were found: the evening group showed larger changes in tapping patterns across the consolidation and retention windows. Our results show that morning-oriented older adults effectively acquired, consolidated, and maintained a new sequence of finger movements, following both morning and evening practice sessions. However, time-of-training affected the time-course of skill evolution in terms of performance speed, as well as the re-organization of tapping patterns during the consolidation period. These results are in line with the notion that motor training preceding a sleep interval may be beneficial for the long-term memory in the elderly. Evening training should be considered an appropriate time window for motor skill learning in older adults, even in individuals with morning chronotype.

Keywords: time-of-day, elderly, motor learning, memory consolidation, chronotype

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Authors: Hee-Choul Kwon, Hyungjin Cho, Heeyong Kwon

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Image rotation is one of main pre-processing step in image processing or image pattern recognition. It is implemented with rotation matrix multiplication. However it requires lots of floating point arithmetic operations and trigonometric function calculations, so it takes long execution time. We propose a new high speed image rotation algorithm without two major time-consuming operations. We compare the proposed algorithm with the conventional rotation one with various size images. Experimental results show that the proposed algorithm is superior to the conventional rotation ones.

Keywords: high speed rotation operation, image processing, image rotation, pattern recognition, transformation matrix

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Authors: Wenfeng Xie

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Bulk/hull cavitation evolution induced by an underwater explosion (UNDEX) near a free surface (bulk) or a deformable structure (hull) is numerically investigated using a multiphase compressible fluid solver coupled with a one-fluid cavitation model. A series of two-dimensional computations is conducted with varying material elasticity and surface curvature. Results suggest that material elasticity and surface curvature influence the peak pressures generated from UNDEX shock and cavitation collapse, as well as the bulk/hull cavitation regions near the surface. Results also show that such effects can be different for bulk cavitation generated from UNDEX-free surface interaction and for hull cavitation generated from UNDEX-structure interaction. More importantly, results demonstrate that shock wave focusing caused by a concave solid surface can lead to a larger cavitation region and thus intensify the cavitation reload. The findings can be linked to the strength and the direction of reflected waves from the structural surface and reflected waves from the expanding bubble surface, which are functions of material elasticity and surface curvature. Shockwave focusing effects are also observed for axisymmetric simulations, but the strength of the pressure contours for the axisymmetric simulations is less than those for the 2D simulations due to the difference between the initial shock energy. The current method is limited to two-dimensional or axisymmetric applications. Moreover, the thermal effects are neglected and the liquid is not allowed to sustain tension in the cavitation model.

Keywords: cavitation, UNDEX, fluid-structure interaction, multiphase

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: Khoo Shin Yee, Lian Yee Cheng, Ong Zhi Chao, Zubaidah Ismail, Siamak Noroozi

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Structural frequency response testing is accurate in identifying the dynamic characteristic of a machinery structure. In practical perspective, conventional structural frequency response testing such as experimental modal analysis with impulse technique (also known as “impulse testing”) has limitation especially on its long acquisition time. The high acquisition time is mainly due to the redundancy procedure where the engineer has to repeatedly perform the test in 3 directions, namely the axial-, horizontal- and vertical-axis, in order to comprehensively define the dynamic behavior of a 3D structure. This is unfavorable to numerous industries where the downtime cost is high. This study proposes to reduce the testing time by using oblique impact. Theoretically, a single oblique impact can induce significant vibration responses and vibration modes in all the 3 directions. Hence, the acquisition time with the implementation of the oblique impulse technique can be reduced by a factor of three (i.e. for a 3D dynamic system). This study initiates an experimental investigation of impulse testing with oblique excitation. A motor-driven test rig has been used for the testing purpose. Its dynamic characteristic has been identified using the impulse testing with the conventional normal impact and the proposed oblique impact respectively. The results show that the proposed oblique impulse testing is able to obtain all the desired natural frequencies in all 3 directions and thus providing a feasible solution for a fast and time effective way of conducting the impulse testing.

Keywords: frequency response function, impact testing, modal analysis, oblique angle, oblique impact

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Authors: Mahtsente Tadese, Lalit Kumar, Richard Koech

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The aim of this study was to project and analyze climate change in the Awash River Basin (ARB) using bias-corrected Global and Regional Climate Model simulations. The analysis included a baseline period from 1986-2005 and two future scenarios (the 2050s and 2070s) under two representative concentration pathways (RCP4.5 and RCP8.5). Bias correction methods were evaluated using graphical and statistical methods. Following the evaluation of bias correction methods, the Distribution Mapping (DM) and Power Transformation (PT) were used for temperature and precipitation projection, respectively. The 2050s and 2070s RCP4 simulations showed an increase in precipitation during half of the months with 32 and 10%, respectively. Moreover, the 2050s and 2070s RCP8.5 simulation indicated a decrease in precipitation with 18 and 26%, respectively. The 2050s and 2070s RCP8.5 simulation indicated a significant decrease in precipitation in four of the months (February/March to May) with the highest decreasing rate of 34.7%. The 2050s and 2070s RCP4.5 simulation showed an increase of 0.48-2.6 °C in maximum temperature. In the case of RCP8.5, the increase rate reached 3.4 °C and 4.1 °C in the 2050s and 2070s, respectively. The changes in precipitation and temperature might worsen the water stress, flood, and drought in ARB. Moreover, the critical focus should be given to mitigation strategies and management options to reduce the negative impact. The findings of this study provide valuable information on future precipitation and temperature change in ARB, which will help in the planning and design of sustainable mitigation approaches in the basin.

Keywords: variability, climate change, Awash River Basin, precipitation

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Authors: Mustafa Kavraz

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This study investigated the differences in the objective parameters of sound depending on the changes in the lengths of the lateral surfaces of a space and on the replacement of the sound absorbers that are placed on these surfaces. To this end, three models of room were chosen. The widths and heights of these rooms were the same but the lengths of the rooms were changed. The smallest room was 8 m. wide and 10 m. long. The lengths of the other two rooms were 15 m. and 20 m. For each model, the differences in the objective parameters of sound were determined by keeping all the material in the space intact and by changing only the positions of the sound absorbers that were placed on the walls. The sound absorbers that were used on the walls were of two different sizes. The sound absorbers that were placed on the walls were 4 m and 8 m. long and story-height (3 m.). In all model room types, the sound absorbers were placed on the long walls in three different ways: at the end of the long walls where the long walls meet the front wall; at the end of the long walls where the long walls meet the back wall; and in the middle part of the long walls. Except for the specially placed sound absorbers, the ground, wall and ceiling surfaces were covered with three different materials. There were no constructional elements such as doors and windows on the walls. On the surfaces, the materials specified in the Odeon 10 material library were used as coating material. Linoleum was used as flooring material, painted plaster as wall coating material and gypsum boards as ceiling covering (2 layers with a total of 32 mm. thickness). These were preferred due to the fact that they are the commonly used materials for these purposes. This study investigated the differences in the objective parameters of sound depending on the changes in the lengths of the lateral surfaces of a space and on the replacement of the sound absorbers that are placed on these surfaces. To this end, three models of room were chosen. The widths and heights of these rooms were the same but the lengths of the rooms were changed. The smallest room was 8 m. wide and 10 m. long. The lengths of the other two rooms were 15 m. and 20 m. For each model, the differences in the objective parameters of sound were determined by keeping all the material in the space intact and by changing only the positions of the sound absorbers that were placed on the walls. The sound absorbers that were used on the walls were of two different sizes. The sound absorbers that were placed on the walls were 4 m and 8 m. long and story-height (3 m.). In all model room types, the sound absorbers were placed on the long walls in three different ways: at the end of the long walls where the long walls meet the front wall; at the end of the long walls where the long walls meet the back wall; and in the middle part of the long walls. Except for the specially placed sound absorbers, the ground, wall and ceiling surfaces were covered with three different materials. There were no constructional elements such as doors and windows on the walls. On the surfaces, the materials specified in the Odeon 10 material library were used as coating material. Linoleum was used as flooring material, painted plaster as wall coating material and gypsum boards as ceiling covering (2 layers with a total of 32 mm. thickness). These were preferred due to the fact that they are the commonly used materials for these purposes.

Keywords: sound absorber, room model, objective parameters of sound, jnd

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Authors: Danilo López, Nelson Vera, Luis Pedraza

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This paper analyzes fundamental ideas and concepts related to neural networks, which provide the reader a theoretical explanation of Long Short-Term Memory (LSTM) networks operation classified as Deep Learning Systems, and to explicitly present the mathematical development of Backward Pass equations of the LSTM network model. This mathematical modeling associated with software development will provide the necessary tools to develop an intelligent system capable of predicting the behavior of licensed users in wireless cognitive radio networks.

Keywords: neural networks, multilayer perceptron, long short-term memory, recurrent neuronal network, mathematical analysis

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Authors: Moulay Driss Mellaoui, Khadija Zaki, Khalid Abbiche, Abdallah Imjjad, Rachid Boutiddar, Abdelouahid Sbai, Aaziz Jmiai, Souad El Issami, Al Mokhtar Lamsabhi, Hanane Zejli

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This study presents a comprehensive analysis of six isoxazolidine and isoxazoline derivatives, leveraging a multifaceted approach that combines Density Functional Theory (DFT), AdmetSAR analysis, and molecular docking simulations to explore their electronic, pharmacokinetic, and anticancer properties. Through DFT analysis, using the B3LYP-D3BJ functional and the 6-311++G(d,p) basis set, we optimized molecular geometries, analyzed vibrational frequencies, and mapped Molecular Electrostatic Potentials (MEP), identifying key sites for electrophilic attacks and hydrogen bonding. Frontier Molecular Orbital (FMO) analysis and Density of States (DOS) plots revealed varying stability levels among the compounds, with 1b, 2b, and 3b showing slightly higher stability. Chemical potential assessments indicated differences in binding affinities, suggesting stronger potential interactions for compounds 1b and 2b. AdmetSAR analysis predicted favorable human intestinal absorption (HIA) rates for all compounds, highlighting compound 3b superior oral effectiveness. Molecular docking and molecular dynamics simulations were conducted on isoxazolidine and 4-isoxazoline derivatives targeting the EGFR receptor (PDB: 1JU6). Molecular docking simulations confirmed the high affinity of these compounds towards the target protein 1JU6, particularly compound 3b, among the isoxazolidine derivatives, compound 3b exhibited the most favorable binding energy, with a g score of -8.50 kcal/mol. Molecular dynamics simulations over 100 nanoseconds demonstrated the stability and potential of compound 3b as a superior candidate for anticancer applications, further supported by structural analyses including RMSD, RMSF, Rg, and SASA values. This study underscores the promising role of compound 3b in anticancer treatments, providing a solid foundation for future drug development and optimization efforts.

Keywords: isoxazolines, DFT, molecular docking, molecular dynamic, ADMET, drugs.

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Authors: C. O. Igberi, M. U. Amadi

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This research paper on the impact of import restriction on rice production in Nigeria is aimed at finding/proffering valid solutions to the age long problem of rice self-sufficiency, through a better understanding of policy measures used in the past, in this case, the effectiveness of rice import restriction of the early 90’s. It tries to answer the questions of; import restriction boosting domestic rice production and the macroeconomic determining factors of Gross Domestic Rice Product (GDRP). The research probe is investigated through literature and analytical frameworks, such that time series data on the GDRP, Gross Fixed Capital Formation (GFCF), average foreign rice producers’ prices(PPF), domestic producers’ prices (PPN) and the labour force (LABF) are collated for analysis (with an import restriction dummy variable, POL1). The research objectives/hypothesis are analysed using; Cointegration, Vector Error Correction Model (VECM), Impulse Response Function (IRF) and Granger Causality Test(GCT) methodologies. Results show that in the short-run error correction specification for GDRP, a percentage (1%) deviation away from the long-run equilibrium in a current quarter is only corrected by 0.14% in the subsequent quarter. Also, the rice import restriction policy had no significant effect on the GDRP at this time. Other findings show that the policy period has, in fact, had effects on the PPN and LABF. The choice variables used are valid macroeconomic factors that explain the GDRP of Nigeria, as adduced from the IRF and GCT, and in the long-run. Policy recommendations suggest that the import restriction is not disqualified as a veritable tool for improving domestic rice production, rather better enforcement procedures and strict adherence to the policy dictates is needed. Furthermore, accompanying policies which drive public and private capital investment and accumulation must be introduced. Also, employment rate and labour substitution in the agricultural sector should not be drastically changed, rather its welfare and efficiency be improved.

Keywords: import restriction, gross domestic rice production, cointegration, VECM, Granger causality, impulse response function

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Authors: Emil Iskandarov, Nazrin Agayeva

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Background: The effectiveness of hormone suppressive therapy (HST) in patients with nodular goiter (NG) is controversial. The aim of this study was to identify the impact of long-time HST on the Quality of Life (QoL) of patients with NG. Material and Methods: A retrospective analysis of 146 patients with NG showed treated with HST showed that in 38,4% of cases, HST was not effective. Nodules were increased in size and moreover, and new nodules were developed. Statistical procedure identified the predictors of resistant nodules: only one nodule in the left lobe; nodule size >17mm; calcinate within the nodule. 174 patients with NG, by whom predictors of resistant nodules were established, were informed about the results of previous research and surgery was suggested. Eighty-eight patients (the basic group) agreed with surgery and thyroidectomy was led. 86 patients (control group) ignored the suggestion and wished to receive HST. 3, 6 and 12 months after starting HST; control group patients were examined. HST was non-effective and patients, due to developing symptoms, were operated on. Patients in both groups were followed up 3, 6 and 12 months after thyroidectomy. Quality of Life was checked with the SF-36 survey form and compared between groups. The statistical analysis was performed with the non-parametric Mann–Whitney U test and with the Student t-test. P values ＜0.05 were considered statistically significant. Results and Discussions: QoL of patients in the basic and control groups 3 months after surgery was almost the same. However, Emotional problems severely interfered with patients in a control group with normal social activities with family, friends, and neighbors. The causes were related to the non-effective HST treatment before surgery: stress for forgetting to take drugs timely every day for a long time; blood tests for thyroid hormone level; needle biopsies of nodules for cancer screening and regular ultrasound investigations, which showed that nodules not diminished in size. Changing the treatment method after 1-year non-effective HST and delayed surgery negatively impacted patient's QoL. Social role functioning and mental health in the control group were also impaired and the difference between the results in the basic group was statistically significant (p <0.05). Conclusion: Predictors, such as only one nodule, the width of nodules more than 17mm, and the existence of calcinate within the nodule, are able to forecast the resistant nodules. HST in patients with resistant nodules is non-effective and surgery is suggested in patients with resistant nodules in the thyroid gland. Long time HST has a negative impact on the QoL patient after surgery.

Keywords: thyroid gland, nodule, hormone suppressive therapy, quality of life

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Authors: L. Wilkening, G. Ackermann, T. T. Do

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This article presents an approach for stand-alone and grid-connected mode of a German low-voltage grid with high share of photovoltaic. For this purpose, suitable dynamic system models have been developed. This allows the simulation of dynamic events in very small time ranges and the operation management over longer periods of time. Using these simulations, suitable control parameters could be identified, and their effects on the grid can be analyzed. In order to validate the simulation results, a LV-grid test bench has been implemented at the University of Technology Hamburg. The developed control strategies are to be validated using real inverters, generators and different realistic loads. It is shown that a battery hybrid system installed next to a voltage transformer makes it possible to operate the LV-grid in stand-alone mode without using additional information and communication technology and without intervention in the existing grid units. By simulating critical days of the year, suitable control parameters for stable stand-alone operations are determined and set point specifications for different control strategies are defined.

Keywords: battery, e-mobility, photovoltaic, smart grid

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Authors: John Akpesiri Olotewo

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One of the controversies in existing marketing literatures is on how to retain existing and new customers to have repurchase intention in the long-run; however, empirical answer to this question is scanty in existing studies. Thus, this study investigates the moderating effect of consumer loyalty on long-run repurchase intentions in telecommunication industry using Lagos State environs. The study adopted field survey research design using questionnaire to elicit responses from 250 respondents who were selected using random and stratified random sampling techniques from the telecommunication industry in Lagos State, Nigeria. The internal consistency of the research instrument was verified using the Cronbach’s alpha, the result of 0.89 implies the acceptability of the internal consistency of the survey instrument. The test of the research hypotheses were analyzed using Pearson Product Method of Correlation (PPMC), simple regression analysis and inferential statistics with the aid of Statistical Package for Social Science version 20.0 (SPSS). The study confirmed that customer satisfaction has a significant relationship with customer loyalty in the telecommunication industry; also Service quality has a significant relationship with customer loyalty to a brand; loyalty programs have a significant relationship with customer loyalty to a network operator in Nigeria and Customer loyalty has a significant effect on the long run repurchase intentions of the customer. The study concluded that one of the determinants of long term profitability of a business entity is the long run repurchase intentions of its customers which hinges on the level of brand loyalty of the customer. Thus, it was recommended that service providers in Nigeria should improve on factors like customer satisfaction, service quality, and loyalty programs in order to increase the loyalty of their customer to their brands thereby increasing their repurchase intentions.

Keywords: customer loyalty, long run repurchase intentions, brands, service quality and customer satisfaction

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Authors: Manoj Kumar

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Routing protocols have a central role in any mobile ad hoc network (MANET). There are many routing protocols that exhibit different performance levels in different scenarios. In this paper, we compare AODV, DSDV, DSR, and ZRP routing protocol in mobile ad hoc networks to determine the best operational conditions for each protocol. We analyze these routing protocols by extensive simulations in OPNET simulator and show how to pause time and the number of nodes affect their performance. In this study, performance is measured in terms of control traffic received, control traffic sent, data traffic received, sent data traffic, throughput, retransmission attempts.

Keywords: AODV, DSDV, DSR, ZRP

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Authors: Laura Victoria Vigoya Morales, David Rolando Suarez Mora

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The problem of detecting enterococcus faecalis is receiving considerable attention with the new cases of beachgoers infected with the bacteria, which can be found in fecal matter. The process detection of this kind of bacteria would be taking a long time, which waste time and money as a result of closing recreation place, like beach or pools. Hence, new methods for automating the process of detecting and recognition of this bacteria has become in a challenge. This article describes a novel approach to detect the enterococcus faecalis bacteria in water by using an octave algorithm, which embody a network neural. This document shows result of performance, quality and integrity of the algorithm.

Keywords: Enterococcus faecalis, image treatment, octave and network neuronal

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Authors: Muhammad Wahb

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Physical activity is increasingly recognized as a significant factor in maintaining optimal health and preventing chronic diseases. This research scrutinizes the long-term health benefits of sustained physical activity, employing a systematic review of epidemiological studies and randomized control trials conducted over the past decade. The study illuminates the protective effects of regular physical activity against cardiovascular disease, obesity, diabetes, and mental health disorders, with a special focus on the mechanisms involved. Furthermore, the paper provides insights into how public health initiatives can effectively promote physical activity among diverse populations, contributing to improved community health outcomes.

Keywords: physical activity, long-term health benefits, chronic disease prevention, public health

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Authors: Alper T. Celebi, Ali Beskok

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Electroosmotic (EO) slip flows in nanochannels are investigated using non-equilibrium molecular dynamics (MD) simulations, and the results are compared with analytical solution of Poisson-Boltzmann and Stokes (PB-S) equations with slip contribution. The ultimate objective of this study is to show that well-known continuum flow model can accurately predict the EO velocity profiles in nanochannels using the slip lengths and apparent viscosities obtained from force-driven flow simulations performed at various liquid-wall interaction strengths. EO flow of aqueous NaCl solution in silicon nanochannels are simulated under realistic electrochemical conditions within the validity region of Poisson-Boltzmann theory. A physical surface charge density is determined for nanochannels based on dissociations of silanol functional groups on channel surfaces at known salt concentration, temperature and local pH. First, we present results of density profiles and ion distributions by equilibrium MD simulations, ensuring that the desired thermodynamic state and ionic conditions are satisfied. Next, force-driven nanochannel flow simulations are performed to predict the apparent viscosity of ionic solution between charged surfaces and slip lengths. Parabolic velocity profiles obtained from force-driven flow simulations are fitted to a second-order polynomial equation, where viscosity and slip lengths are quantified by comparing the coefficients of the fitted equation with continuum flow model. Presence of charged surface increases the viscosity of ionic solution while the velocity-slip at wall decreases. Afterwards, EO flow simulations are carried out under uniform electric field for different liquid-wall interaction strengths. Velocity profiles present finite slips near walls, followed with a conventional viscous flow profile in the electrical double layer that reaches a bulk flow region in the center of the channel. The EO flow enhances with increased slip at the walls, which depends on wall-liquid interaction strength and the surface charge. MD velocity profiles are compared with the predictions from analytical solutions of the slip modified PB-S equation, where the slip length and apparent viscosity values are obtained from force-driven flow simulations in charged silicon nano-channels. Our MD results show good agreements with the analytical solutions at various slip conditions, verifying the validity of PB-S equation in nanochannels as small as 3.5 nm. In addition, the continuum model normalizes slip length with the Debye length instead of the channel height, which implies that enhancement in EO flows is independent of the channel height. Further MD simulations performed at different channel heights also shows that the flow enhancement due to slip is independent of the channel height. This is important because slip enhanced EO flow is observable even in micro-channels experiments by using a hydrophobic channel with large slip and high conductivity solutions with small Debye length. The present study provides an advanced understanding of EO flows in nanochannels. Correct characterization of nanoscale EO slip flow is crucial to discover the extent of well-known continuum models, which is required for various applications spanning from ion separation to drug delivery and bio-fluidic analysis.

Keywords: electroosmotic flow, molecular dynamics, slip length, velocity-slip

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Authors: Divya Singh, Avinash Parashar

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Due to superior mechanical, creep and nuclear cross section, zirconium and niobium (Zr-Nb) based alloys are commonly used as nuclear materials for the manufacturing of fuel cladding and pressure tubes in nuclear power plants. In this work, symmetrical tilt grain boundary (STGB) structures in α-Zr are studied for their structure and energies along two tilt axes- [0001] and [0-110] using MD based simulations. Tilt grain boundaries are obtained along [0001] tilt axis, and special twin structures are obtained along [0-110] tilt axis in α-Zr. For Nb, STGBs are constructed along [100] and [110] axis using atomistic simulations. The correlation between GB structures and their energies is subsequently examined. A close relationship is found to exist between individual GB structure and its energy in both α-Zr and Nb. It is also concluded that the energies of the more coherent twin grain boundaries are lower than the symmetrical tilt grain boundaries.

Keywords: grain boundaries, molecular dynamics, grain boundary energy, hcp crystal

Procedia PDF Downloads 254

Authors: Sourabh Jain, Sukhvir Singh Jain, Gaurav V. Jain

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Intelligent Transportation System is an integrated application of communication, control and monitoring and display process technologies for developing a user–friendly transportation system for urban areas in developing countries. In fact, the development of a country and the progress of its transportation system are complementary to each other. Urban traffic has been growing vigorously due to population growth as well as escalation of vehicle ownership causing congestion, delays, pollution, accidents, high-energy consumption and low productivity of resources. The development and management of urban transport in developing countries like India however, is at tryout stage with very few accumulations. Under the umbrella of ITS, urban corridor management strategy have proven to be one of the most successful system in accomplishing these objectives. The present study interprets and figures out the performance of the 27.4 km long Urban Bus route having six intersections, five flyovers and 29 bus stops that covers significant area of the city by causality analysis. Performance interpretations incorporate Passenger Boarding and Alighting, Dwell time, Distance between Bus Stops and Total trip time taken by bus on selected urban route.

Keywords: congestion, dwell time, passengers boarding alighting, travel time

Procedia PDF Downloads 329