Search results for: Computational Fluid Dynamics
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 5517

Search results for: Computational Fluid Dynamics

3387 An Energy and Economic Comparison of Solar Thermal Collectors for Domestic Hot Water Applications

Authors: F. Ghani, T. S. O’Donovan

Abstract:

Today, the global solar thermal market is dominated by two collector types; the flat plate and evacuated tube collector. With regards to the number of installations worldwide, the evacuated tube collector is the dominant variant primarily due to the Chinese market but the flat plate collector dominates both the Australian and European markets. The market share of the evacuated tube collector is, however, growing in Australia due to a common belief that this collector type is ‘more efficient’ and, therefore, the better choice for hot water applications. In this study, we investigate this issue further to assess the validity of this statement. This was achieved by methodically comparing the performance and economics of several solar thermal systems comprising of; a low-performance flat plate collector, a high-performance flat collector, and an evacuated tube collector coupled with a storage tank and pump. All systems were simulated using the commercial software package Polysun for four climate zones in Australia to take into account different weather profiles in the study and subjected to a thermal load equivalent to a household comprising of four people. Our study revealed that the energy savings and payback periods varied significantly for systems operating under specific environmental conditions. Solar fractions ranged between 58 and 100 per cent, while payback periods range between 3.8 and 10.1 years. Although the evacuated tube collector was found to operate with a marginally higher thermal efficiency over the selective surface flat plate collector due to reduced ambient heat loss, the high-performance flat plate collector outperformed the evacuated tube collector on thermal yield. This result was obtained as the flat plate collector possesses a significantly higher absorber to gross collector area ratio over the evacuated tube collector. Furthermore, it was found for Australian regions operating with a high average solar radiation intensity and ambient temperature, the lower performance collector is the preferred choice due to favorable economics and reduced stagnation temperature. Our study has provided additional insight into the thermal performance and economics of the two prevalent solar thermal collectors currently available. A computational investigation has been carried out specifically for the Australian climate due to its geographic size and significant variation in weather. For domestic hot water applications were fluid temperatures between 50 and 60 degrees Celsius are sought, the flat plate collector is both technically and economically favorable over the evacuated tube collector. This research will be useful to system design engineers, solar thermal manufacturers, and those involved in policy to encourage the implementation of solar thermal systems into the hot water market.

Keywords: solar thermal, energy analysis, flat plate, evacuated tube, collector performance

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3386 A Prediction Model for Dynamic Responses of Building from Earthquake Based on Evolutionary Learning

Authors: Kyu Jin Kim, Byung Kwan Oh, Hyo Seon Park

Abstract:

The seismic responses-based structural health monitoring system has been performed to prevent seismic damage. Structural seismic damage of building is caused by the instantaneous stress concentration which is related with dynamic characteristic of earthquake. Meanwhile, seismic response analysis to estimate the dynamic responses of building demands significantly high computational cost. To prevent the failure of structural members from the characteristic of the earthquake and the significantly high computational cost for seismic response analysis, this paper presents an artificial neural network (ANN) based prediction model for dynamic responses of building considering specific time length. Through the measured dynamic responses, input and output node of the ANN are formed by the length of specific time, and adopted for the training. In the model, evolutionary radial basis function neural network (ERBFNN), that radial basis function network (RBFN) is integrated with evolutionary optimization algorithm to find variables in RBF, is implemented. The effectiveness of the proposed model is verified through an analytical study applying responses from dynamic analysis for multi-degree of freedom system to training data in ERBFNN.

Keywords: structural health monitoring, dynamic response, artificial neural network, radial basis function network, genetic algorithm

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3385 Simulation of Wet Scrubbers for Flue Gas Desulfurization

Authors: Anders Schou Simonsen, Kim Sorensen, Thomas Condra

Abstract:

Wet scrubbers are used for flue gas desulfurization by injecting water directly into the flue gas stream from a set of sprayers. The water droplets will flow freely inside the scrubber, and flow down along the scrubber walls as a thin wall film while reacting with the gas phase to remove SO₂. This complex multiphase phenomenon can be divided into three main contributions: the continuous gas phase, the liquid droplet phase, and the liquid wall film phase. This study proposes a complete model, where all three main contributions are taken into account and resolved using OpenFOAM for the continuous gas phase, and MATLAB for the liquid droplet and wall film phases. The 3D continuous gas phase is composed of five species: CO₂, H₂O, O₂, SO₂, and N₂, which are resolved along with momentum, energy, and turbulence. Source terms are present for four species, energy and momentum, which are affecting the steady-state solution. The liquid droplet phase experiences breakup, collisions, dynamics, internal chemistry, evaporation and condensation, species mass transfer, energy transfer and wall film interactions. Numerous sub-models have been implemented and coupled to realise the above-mentioned phenomena. The liquid wall film experiences impingement, acceleration, atomization, separation, internal chemistry, evaporation and condensation, species mass transfer, and energy transfer, which have all been resolved using numerous sub-models as well. The continuous gas phase has been coupled with the liquid phases using source terms by an approach, where the two software packages are couples using a link-structure. The complete CFD model has been verified using 16 experimental tests from an existing scrubber installation, where a gradient-based pattern search optimization algorithm has been used to tune numerous model parameters to match the experimental results. The CFD model needed to be fast for evaluation in order to apply this optimization routine, where approximately 1000 simulations were needed. The results show that the complex multiphase phenomena governing wet scrubbers can be resolved in a single model. The optimization routine was able to tune the model to accurately predict the performance of an existing installation. Furthermore, the study shows that a coupling between OpenFOAM and MATLAB is realizable, where the data and source term exchange increases the computational requirements by approximately 5%. This allows for exploiting the benefits of both software programs.

Keywords: desulfurization, discrete phase, scrubber, wall film

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3384 Modeling and Calculation of Physical Parameters of the Pollution of Water by Oil and Materials in Suspensions

Authors: Ainas Belkacem, Fourar Ali

Abstract:

The present study focuses on the mathematical modeling and calculation of physical parameters of water pollution by oil and sand in regime fully dispersed in water. In this study, the sand particles and oil are suspended in the case of fully developed turbulence. The study consists to understand, model and predict the viscosity, the structure and dynamics of these types of mixtures. The work carried out is Numerical and validated by experience.

Keywords: multi phase flow, pollution, suspensions, turbulence

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3383 Speech Community and Social Language Codes: A Sociolinguistic Study of Mampruli-English Codeswitching in Nalerigu, Ghana

Authors: Gertrude Yidanpoa Grumah

Abstract:

Ghana boasts of a rich linguistic diversity, with around eighty-seven indigenous languages coexisting with English, the official language. Within this multilingual environment, speech communities adopt bilingual code choices as a common practice, as people seamlessly switch between Ghanaian languages and English. Extensive research has delved into this phenomenon from various perspectives, including the role of bilingual code choices in teaching, its implications for language policy, and its significance in multilingual communities. Yet, a noticeable gap in the literature persists, with most studies focusing on codeswitching between English and the major southern Ghanaian languages like Twi, Ga, and Ewe. The intricate dynamics of codeswitching with minority indigenous languages, such as Mampruli spoken in northern Ghana, remain largely unexplored. This thesis embarks on an investigation into Mampruli-English codeswitching, delving into the linguistic practices of educated Mampruli speakers. The data collection methods encompass interviews, recorded radio programs, and ethnographic observation. The analytical framework employed draws upon the Ethnography of Communication, with observation notes and transcribed interviews thoughtfully classified into discernible themes. The research findings suggest that a bilingual's tendency to switch from Mampruli to English is significantly influenced by factors such as the level of education, age, gender, perceptions of language prestige, and religious beliefs. In essence, this study represents a pioneering endeavor, marking the first comprehensive study on codeswitching practices within the Mampruli-English context and making a significant contribution to our understanding of Mampruli linguistics, covering the social language codes reflecting the speech community. In a region where such research has been scarce for the past four decades, this study addresses a critical knowledge gap, shedding light on the intricate dynamics of language use in northern Ghana.

Keywords: codeswitching, English, ethnography of communication, Mampruli, sociolinguistics

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3382 Numerical Solution of Momentum Equations Using Finite Difference Method for Newtonian Flows in Two-Dimensional Cartesian Coordinate System

Authors: Ali Ateş, Ansar B. Mwimbo, Ali H. Abdulkarim

Abstract:

General transport equation has a wide range of application in Fluid Mechanics and Heat Transfer problems. In this equation, generally when φ variable which represents a flow property is used to represent fluid velocity component, general transport equation turns into momentum equations or with its well known name Navier-Stokes equations. In these non-linear differential equations instead of seeking for analytic solutions, preferring numerical solutions is a more frequently used procedure. Finite difference method is a commonly used numerical solution method. In these equations using velocity and pressure gradients instead of stress tensors decreases the number of unknowns. Also, continuity equation, by integrating the system, number of equations is obtained as number of unknowns. In this situation, velocity and pressure components emerge as two important parameters. In the solution of differential equation system, velocities and pressures must be solved together. However, in the considered grid system, when pressure and velocity values are jointly solved for the same nodal points some problems confront us. To overcome this problem, using staggered grid system is a referred solution method. For the computerized solutions of the staggered grid system various algorithms were developed. From these, two most commonly used are SIMPLE and SIMPLER algorithms. In this study Navier-Stokes equations were numerically solved for Newtonian flow, whose mass or gravitational forces were neglected, for incompressible and laminar fluid, as a hydro dynamically fully developed region and in two dimensional cartesian coordinate system. Finite difference method was chosen as the solution method. This is a parametric study in which varying values of velocity components, pressure and Reynolds numbers were used. Differential equations were discritized using central difference and hybrid scheme. The discritized equation system was solved by Gauss-Siedel iteration method. SIMPLE and SIMPLER were used as solution algorithms. The obtained results, were compared for central difference and hybrid as discritization methods. Also, as solution algorithm, SIMPLE algorithm and SIMPLER algorithm were compared to each other. As a result, it was observed that hybrid discritization method gave better results over a larger area. Furthermore, as computer solution algorithm, besides some disadvantages, it can be said that SIMPLER algorithm is more practical and gave result in short time. For this study, a code was developed in DELPHI programming language. The values obtained in a computer program were converted into graphs and discussed. During sketching, the quality of the graph was increased by adding intermediate values to the obtained result values using Lagrange interpolation formula. For the solution of the system, number of grid and node was found as an estimated. At the same time, to indicate that the obtained results are satisfactory enough, by doing independent analysis from the grid (GCI analysis) for coarse, medium and fine grid system solution domain was obtained. It was observed that when graphs and program outputs were compared with similar studies highly satisfactory results were achieved.

Keywords: finite difference method, GCI analysis, numerical solution of the Navier-Stokes equations, SIMPLE and SIMPLER algoritms

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3381 Private Coded Computation of Matrix Multiplication

Authors: Malihe Aliasgari, Yousef Nejatbakhsh

Abstract:

The era of Big Data and the immensity of real-life datasets compels computation tasks to be performed in a distributed fashion, where the data is dispersed among many servers that operate in parallel. However, massive parallelization leads to computational bottlenecks due to faulty servers and stragglers. Stragglers refer to a few slow or delay-prone processors that can bottleneck the entire computation because one has to wait for all the parallel nodes to finish. The problem of straggling processors, has been well studied in the context of distributed computing. Recently, it has been pointed out that, for the important case of linear functions, it is possible to improve over repetition strategies in terms of the tradeoff between performance and latency by carrying out linear precoding of the data prior to processing. The key idea is that, by employing suitable linear codes operating over fractions of the original data, a function may be completed as soon as enough number of processors, depending on the minimum distance of the code, have completed their operations. The problem of matrix-matrix multiplication in the presence of practically big sized of data sets faced with computational and memory related difficulties, which makes such operations are carried out using distributed computing platforms. In this work, we study the problem of distributed matrix-matrix multiplication W = XY under storage constraints, i.e., when each server is allowed to store a fixed fraction of each of the matrices X and Y, which is a fundamental building of many science and engineering fields such as machine learning, image and signal processing, wireless communication, optimization. Non-secure and secure matrix multiplication are studied. We want to study the setup, in which the identity of the matrix of interest should be kept private from the workers and then obtain the recovery threshold of the colluding model, that is, the number of workers that need to complete their task before the master server can recover the product W. The problem of secure and private distributed matrix multiplication W = XY which the matrix X is confidential, while matrix Y is selected in a private manner from a library of public matrices. We present the best currently known trade-off between communication load and recovery threshold. On the other words, we design an achievable PSGPD scheme for any arbitrary privacy level by trivially concatenating a robust PIR scheme for arbitrary colluding workers and private databases and the proposed SGPD code that provides a smaller computational complexity at the workers.

Keywords: coded distributed computation, private information retrieval, secret sharing, stragglers

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3380 Optimizing Emergency Rescue Center Layouts: A Backpropagation Neural Networks-Genetic Algorithms Method

Authors: Xiyang Li, Qi Yu, Lun Zhang

Abstract:

In the face of natural disasters and other emergency situations, determining the optimal location of rescue centers is crucial for improving rescue efficiency and minimizing impact on affected populations. This paper proposes a method that integrates genetic algorithms (GA) and backpropagation neural networks (BPNN) to address the site selection optimization problem for emergency rescue centers. We utilize BPNN to accurately estimate the cost of delivering supplies from rescue centers to each temporary camp. Moreover, a genetic algorithm with a special partially matched crossover (PMX) strategy is employed to ensure that the number of temporary camps assigned to each rescue center adheres to predetermined limits. Using the population distribution data during the 2022 epidemic in Jiading District, Shanghai, as an experimental case, this paper verifies the effectiveness of the proposed method. The experimental results demonstrate that the BPNN-GA method proposed in this study outperforms existing algorithms in terms of computational efficiency and optimization performance. Especially considering the requirements for computational resources and response time in emergency situations, the proposed method shows its ability to achieve rapid convergence and optimal performance in the early and mid-stages. Future research could explore incorporating more real-world conditions and variables into the model to further improve its accuracy and applicability.

Keywords: emergency rescue centers, genetic algorithms, back-propagation neural networks, site selection optimization

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3379 In Vitro Digestibility of Grains and Straw of Seventeen Ecotypes of Bitter Vetch (Vicia ervilia) in the North of Morocco

Authors: Boukrouh Soumaya, Cabaraux Jean-François, Avril Claire, Noutfia Ali, Chentouf Mouad

Abstract:

The introduction of marginal leguminous forage species in the diet of ruminants are of great importance. Bitter vetch is a good source of proteins, highly resistant against drought and poor soil conditions. Accordingly; two years field trials (2018/2019 and 2019-2020) were conducted to determine the digestibility of straw and grains of 17 promising bitter vetch ecotypes(Vicia ervilia) in the north of Morocco. In vitro dry and organic matter digestibility, gas production, and kinetics of fermentation of grains and straw were evaluated using gas production technique, pepsin-cellulase enzymatic digestibility of DM (CDDM)and OM (CDOM), as well as protease enzymatic CP degradation (CPD) and in vitro true digestibility, were performed using DAISYII Incubator. In vitro digestibility was performed using gas production method of (Menke et al., 1979) improved by Menke and Steingass (1988). Samples were incubated in glass syringes that contained rumen fluid and incubation solution that conserved in water bath in 39°C during 72 hours. Gas production was recorded after 2, 4, 8, 12, 24, 48, and 72 hours. Studied digestibility parameters were dry and organic matter digestibility, microbial biomass production, partitioning factor, and volatile fatty acids. Enzymatic dry matter digestibility was different (p < 0.05) among grains and straw for all ecotypes. It varied from 804.1 to 957.7 g/kg DM and 270.4 to 412.3 g/kg DM for grains and straw, respectively. Metabolizable energy varied between 11.7 to 14.3 MJ/kg DM and 2.6 to 5.0 MJ/kg DM for grains and straw, respectively. Potential gas production (A), the rate constants (c and d), and lag times of grains and straws from different bitter vetch ecotypes were different (p > 0.05). The results emphasized that in any evaluation of bitter vetch ecotypes, where straw of this legume seed is used as an animal feed, not only seed yield but also yield and quality of straw should be taken into consideration, particularly in areas where straw from this legume is considered as an important feedstuff for ruminants. Enzymatic digestibility was lower than in vitro digestibility by gaz production and by the DAISYII method because rumen fluid contains bacteria than increase digestibility. There was no difference between in vitro digestibility by gaz production and the DAISY II method. The DAISY II method can be used to increase labor efficiency in the in vitro DM digestibility analysis if gaz production is not necessary for analysis.

Keywords: bitter vetch, grains, straw, ecotype, in vitro digestibility, gaz production, enzymatic digestibility

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3378 A Solar Heating System Performance on the Microclimate of an Agricultural Greenhouse

Authors: Nora Arbaoui, Rachid Tadili

Abstract:

The experiment adopted a natural technique of heating and cooling an agricultural greenhouse to reduce the fuel consumption and CO2 emissions based on the heating of a transfer fluid that circulates inside the greenhouse through a solar copper coil positioned at the roof of the greenhouse. This experimental study is devoted to the performance evaluation of a solar heating system to improve the microclimate of a greenhouse during the cold period, especially in the Mediterranean climate. This integrated solar system for heating has a positive impact on the quality and quantity of the products under the study greenhouse.

Keywords: solar system, agricultural greenhouse, heating, storage

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3377 Enhancing Heavy Oil Recovery: Experimental Insights into Low Salinity Polymer in Sandstone Reservoirs

Authors: Intisar, Khalifa, Salim, Al Busaidi

Abstract:

Recently, the synergic combination of low salinity water flooding with polymer flooding has been a subject of paramount interest for the oil industry. Numerous studies have investigated the efficiency of enhanced oil recovery using low salinity polymer flooding (LSPF). However, there is no clear conclusion that can explain the incremental oil recovery, determine the main factors controlling the oil recovery process, and define the relative contribution of rock/fluids or fluid/fluid interactions to extra oil recovery. Therefore, this study aims to perform a systematic investigation of the interactions between oil, polymer, low salinity and sandstone rock surface from pore to core scale during LSPF. Partially hydrolyzed polyacrylamide (HPAM) polymer, Boise outcrop, a crude oil sample and reservoir cores from an Omani oil field, and brine at two different salinities were used in the study. Several experimental measurements including static bulk measurements of polymer solutions prepared with brines of high and low salinities, single phase displacement experiments, along with rheological, total organic carbon and ion chromatography measurements to analyze ion exchange reactions, polymer adsorption, and viscosity loss were used. In addition, two-phase experiments were performed to demonstrate the oil recovery efficiency of LSPF. The results revealed that the incremental oil recovery from LSPF was attributed to the combination of the reduction in the water-oil mobility ratio, an increase in the repulsion forces between crude oil/brine/rock interfaces and an increase in pH of the aqueous solution. In addition, lowering the salinity of the make-up brine resulted in a larger conformation (expansion) of the polymer molecules, which in turn resulted in less adsorption and a greater in-situ viscosity without any negative impact on injectivity. This plays a positive role in the oil displacement process. Moreover, the loss of viscosity in the effluent of polymer solutions was lower in low-salinity than in high-salinity brine, indicating that an increase in cations concentration (mainly driven by Ca2+ ions) has stronger effect on the viscosity of high-salinity polymer solution compared with low-salinity polymer.

Keywords: polymer, heavy oil, low salinity, COBR interactions

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3376 Flow and Heat Transfer of a Nanofluid over a Shrinking Sheet

Authors: N. Bachok, N. L. Aleng, N. M. Arifin, A. Ishak, N. Senu

Abstract:

The problem of laminar fluid flow which results from the shrinking of a permeable surface in a nanofluid has been investigated numerically. The model used for the nanofluid incorporates the effects of Brownian motion and thermophoresis. A similarity solution is presented which depends on the mass suction parameter S, Prandtl number Pr, Lewis number Le, Brownian motion number Nb and thermophoresis number Nt. It was found that the reduced Nusselt number is decreasing function of each dimensionless number.

Keywords: Boundary layer, nanofluid, shrinking sheet, Brownian motion, thermophoresis, similarity solution

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3375 Electrochemical Behavior of Cocaine on Carbon Paste Electrode Chemically Modified with Cu(II) Trans 3-MeO Salcn Complex

Authors: Alex Soares Castro, Matheus Manoel Teles de Menezes, Larissa Silva de Azevedo, Ana Carolina Caleffi Patelli, Osmair Vital de Oliveira, Aline Thais Bruni, Marcelo Firmino de Oliveira

Abstract:

Considering the problem of the seizure of illicit drugs, as well as the development of electrochemical sensors using chemically modified electrodes, this work shows the study of the electrochemical activity of cocaine in carbon paste electrode chemically modified with Cu (II) trans 3-MeO salcn complex. In this context, cyclic voltammetry was performed on 0.1 mol.L⁻¹ KCl supporting electrolyte at a scan speed of 100 mV s⁻¹, using an electrochemical cell composed of three electrodes: Ag /AgCl electrode (filled KCl 3 mol.L⁻¹) from Metrohm® (reference electrode); a platinum spiral electrode, as an auxiliary electrode, and a carbon paste electrode chemically modified with Cu (II) trans 3-MeO complex (as working electrode). Two forms of cocaine were analyzed: cocaine hydrochloride (pH 3) and cocaine free base form (pH 8). The PM7 computational method predicted that the hydrochloride form is more stable than the free base form of cocaine, so with cyclic voltammetry, we found electrochemical signal only for cocaine in the form of hydrochloride, with an anodic peak at 1.10 V, with a linearity range between 2 and 20 μmol L⁻¹ had LD and LQ of 2.39 and 7.26x10-5 mol L⁻¹, respectively. The study also proved that cocaine is adsorbed on the surface of the working electrode, where through an irreversible process, where only anode peaks are observed, we have the oxidation of cocaine, which occurs in the hydrophilic region due to the loss of two electrons. The mechanism of this reaction was confirmed by the ab-inito quantum method.

Keywords: ab-initio computational method, analytical method, cocaine, Schiff base complex, voltammetry

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3374 Artificial Intelligence-Aided Extended Kalman Filter for Magnetometer-Based Orbit Determination

Authors: Gilberto Goracci, Fabio Curti

Abstract:

This work presents a robust, light, and inexpensive algorithm to perform autonomous orbit determination using onboard magnetometer data in real-time. Magnetometers are low-cost and reliable sensors typically available on a spacecraft for attitude determination purposes, thus representing an interesting choice to perform real-time orbit determination without the need to add additional sensors to the spacecraft itself. Magnetic field measurements can be exploited by Extended/Unscented Kalman Filters (EKF/UKF) for orbit determination purposes to make up for GPS outages, yielding errors of a few kilometers and tens of meters per second in the position and velocity of a spacecraft, respectively. While this level of accuracy shows that Kalman filtering represents a solid baseline for autonomous orbit determination, it is not enough to provide a reliable state estimation in the absence of GPS signals. This work combines the solidity and reliability of the EKF with the versatility of a Recurrent Neural Network (RNN) architecture to further increase the precision of the state estimation. Deep learning models, in fact, can grasp nonlinear relations between the inputs, in this case, the magnetometer data and the EKF state estimations, and the targets, namely the true position, and velocity of the spacecraft. The model has been pre-trained on Sun-Synchronous orbits (SSO) up to 2126 kilometers of altitude with different initial conditions and levels of noise to cover a wide range of possible real-case scenarios. The orbits have been propagated considering J2-level dynamics, and the geomagnetic field has been modeled using the International Geomagnetic Reference Field (IGRF) coefficients up to the 13th order. The training of the module can be completed offline using the expected orbit of the spacecraft to heavily reduce the onboard computational burden. Once the spacecraft is launched, the model can use the GPS signal, if available, to fine-tune the parameters on the actual orbit onboard in real-time and work autonomously during GPS outages. In this way, the provided module shows versatility, as it can be applied to any mission operating in SSO, but at the same time, the training is completed and eventually fine-tuned, on the specific orbit, increasing performances and reliability. The results provided by this study show an increase of one order of magnitude in the precision of state estimate with respect to the use of the EKF alone. Tests on simulated and real data will be shown.

Keywords: artificial intelligence, extended Kalman filter, orbit determination, magnetic field

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3373 Evaluation of Initial Graft Tension during ACL Reconstruction Using a Three-Dimensional Computational Finite Element Simulation: Effect of the Combination of a Band of Gracilis with the Former Graft

Authors: S. Alireza Mirghasemi, Javad Parvizi, Narges R. Gabaran, Shervin Rashidinia, Mahdi M. Bijanabadi, Dariush G. Savadkoohi

Abstract:

Background: The anterior cruciate ligament is one of the most frequent ligament to be disrupted. Surgical reconstruction of the anterior cruciate ligament is a common practice to treat the disability or chronic instability of the knee. Several factors associated with success or failure of the ACL reconstruction including preoperative laxity of the knee, selection of the graft material, surgical technique, graft tension, and postoperative rehabilitation. We aimed to examine the biomechanical properties of any graft type and initial graft tensioning during ACL reconstruction using 3-dimensional computational finite element simulation. Methods: In this paper, 3-dimensional model of the knee was constructed to investigate the effect of graft tensioning on the knee joint biomechanics. Four different grafts were compared: 1) Bone-patellar tendon-bone graft (BPTB) 2) Hamstring tendon 3) BPTB and a band of gracilis4) Hamstring and a band of gracilis. The initial graft tension was set as “0, 20, 40, or 60N”. The anterior loading was set to 134 N. Findings: The resulting stress pattern and deflection in any of these models were compared to that of the intact knee. The obtained results showed that the combination of a band of gracilis with the former graft (BPTB or Hamstring) increases the structural stiffness of the knee. Conclusion: Required pretension during surgery decreases significantly by adding a band of gracilis to the proper graft.

Keywords: ACL reconstruction, deflection, finite element simulation, stress pattern

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3372 A Simplified Method to Assess the Damage of an Immersed Cylinder Subjected to Underwater Explosion

Authors: Kevin Brochard, Herve Le Sourne, Guillaume Barras

Abstract:

The design of a submarine’s hull is crucial for its operability and crew’s safety, but also complex. Indeed, engineers need to balance lightness, acoustic discretion and resistance to both immersion pressure and environmental attacks. Submarine explosions represent a first-rate threat for the integrity of the hull, whose behavior needs to be properly analyzed. The presented work is focused on the development of a simplified analytical method to study the structural response of a deeply immersed cylinder submitted to an underwater explosion. This method aims to provide engineers a quick estimation of the resulting damage, allowing them to simulate a large number of explosion scenarios. The present research relies on the so-called plastic string on plastic foundation model. A two-dimensional boundary value problem for a cylindrical shell is converted to an equivalent one-dimensional problem of a plastic string resting on a non-linear plastic foundation. For this purpose, equivalence parameters are defined and evaluated by making assumptions on the shape of the displacement and velocity field in the cross-sectional plane of the cylinder. Closed-form solutions for the deformation and velocity profile of the shell are obtained for explosive loading, and compare well with numerical and experimental results. However, the plastic-string model has not yet been adapted for a cylinder in immersion subjected to an explosive loading. In fact, the effects of fluid-structure interaction have to be taken into account. Moreover, when an underwater explosion occurs, several pressure waves are emitted by the gas bubble pulsations, called secondary waves. The corresponding loads, which may produce significant damages to the cylinder, must also be accounted for. The analytical developments carried out to solve the above problem of a shock wave impacting a cylinder, considering fluid-structure interaction will be presented for an unstiffened cylinder. The resulting deformations are compared to experimental and numerical results for different shock factors and different standoff distances.

Keywords: immersed cylinder, rigid plastic material, shock loading, underwater explosion

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3371 Sedimentological and Geochemical Characteristics of Aeolian Sediments and Their Implication for Sand Origin in the Yarlung Zangbo River Valley, Southern Qinghai-Tibetan Plateau

Authors: Na Zhou, Chun-Lai Zhang, Qing Li, Bingqi Zhu, Xun-Ming Wang

Abstract:

The understanding of the dynamics of aeolian sand in the Yarlung Zangbo River Valley (YLZBV), southern Qinghai-Tibetan Plateau, including its origins, transportation,and deposition, remains preliminary. In this study, we investigated the extensive origin of aeolian sediments in the YLZBV by analyzing the distribution and composition of sediment’s grain size and geochemical composition in dune sediments collected from the wide river terraces. The major purpose is to characterize the sedimentological and geochemical compositions of these aeolian sediments, trace back to their sources, and understand their influencing factors. As a result, the grain size and geochemistry variations, which showed a significant correlation between grain sizes distribution and element abundances, give a strong evidence that the important part of the aeolian sediments in the downstream areas was firstly derived from the upper reaches by intense fluvial processes. However, the sediments experienced significant mixing process with local inputs and reconstructed by regional wind transportation. The diverse compositions and tight associations in the major and trace element geochemistry between the up- and down-stream aeolian sediments and the local detrital rocks, which were collected from the surrounding mountains, suggest that the upstream aeolian sediments had originated from the various close-range rock types, and experienced intensive mixing processes via aeolian- fluvial dynamics. Sand mass transported by water and wind was roughly estimated to qualify the interplay between the aeolian and fluvial processes controlling the sediment transport, yield, and ultimately shaping the aeolian landforms in the mainstream of the YLZBV.

Keywords: grain size distribution, geochemistry, wind and water load, sand source, Yarlung Zangbo River Valley

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3370 Ultra-Tightly Coupled GNSS/INS Based on High Degree Cubature Kalman Filtering

Authors: Hamza Benzerrouk, Alexander Nebylov

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In classical GNSS/INS integration designs, the loosely coupled approach uses the GNSS derived position and the velocity as the measurements vector. This design is suboptimal from the standpoint of preventing GNSSoutliers/outages. The tightly coupled GPS/INS navigation filter mixes the GNSS pseudo range and inertial measurements and obtains the vehicle navigation state as the final navigation solution. The ultra‐tightly coupled GNSS/INS design combines the I (inphase) and Q(quadrature) accumulator outputs in the GNSS receiver signal tracking loops and the INS navigation filter function intoa single Kalman filter variant (EKF, UKF, SPKF, CKF and HCKF). As mentioned, EKF and UKF are the most used nonlinear filters in the literature and are well adapted to inertial navigation state estimation when integrated with GNSS signal outputs. In this paper, it is proposed to move a step forward with more accurate filters and modern approaches called Cubature and High Degree cubature Kalman Filtering methods, on the basis of previous results solving the state estimation based on INS/GNSS integration, Cubature Kalman Filter (CKF) and High Degree Cubature Kalman Filter with (HCKF) are the references for the recent developed generalized Cubature rule based Kalman Filter (GCKF). High degree cubature rules are the kernel of the new solution for more accurate estimation with less computational complexity compared with the Gauss-Hermite Quadrature (GHQKF). Gauss-Hermite Kalman Filter GHKF which is not selected in this work because of its limited real-time implementation in high-dimensional state-spaces. In ultra tightly or a deeply coupled GNSS/INS system is dynamics EKF is used with transition matrix factorization together with GNSS block processing which is well described in the paper and assumes available the intermediary frequency IF by using a correlator samples with a rate of 500 Hz in the presented approach. GNSS (GPS+GLONASS) measurements are assumed available and modern SPKF with Cubature Kalman Filter (CKF) are compared with new versions of CKF called high order CKF based on Spherical-radial cubature rules developed at the fifth order in this work. Estimation accuracy of the high degree CKF is supposed to be comparative to GHKF, results of state estimation are then observed and discussed for different initialization parameters. Results show more accurate navigation state estimation and more robust GNSS receiver when Ultra Tightly Coupled approach applied based on High Degree Cubature Kalman Filter.

Keywords: GNSS, INS, Kalman filtering, ultra tight integration

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3369 Transient Heat Transfer of a Spiral Fin

Authors: Sen-Yung Lee, Li-Kuo Chou, Chao-Kuang Chen

Abstract:

In this study, the problem of temperature transient response of a spiral fin, with its end insulated, is analyzed with base end subjected to a variation of fluid temperature. The hybrid method of Laplace transforms/Adomian decomposed method-Padé, is applied to the temperature transient response of the fin, the result of the temperature distribution and the heat flux at the base of the spiral fin are obtained, show a good agreement in the physical phenomenon.

Keywords: Laplace transforms, Adomian decomposed method- Padé, transient response, heat transfer

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3368 Portfolio Optimization with Reward-Risk Ratio Measure Based on the Mean Absolute Deviation

Authors: Wlodzimierz Ogryczak, Michal Przyluski, Tomasz Sliwinski

Abstract:

In problems of portfolio selection, the reward-risk ratio criterion is optimized to search for a risky portfolio with the maximum increase of the mean return in proportion to the risk measure increase when compared to the risk-free investments. In the classical model, following Markowitz, the risk is measured by the variance thus representing the Sharpe ratio optimization and leading to the quadratic optimization problems. Several Linear Programming (LP) computable risk measures have been introduced and applied in portfolio optimization. In particular, the Mean Absolute Deviation (MAD) measure has been widely recognized. The reward-risk ratio optimization with the MAD measure can be transformed into the LP formulation with the number of constraints proportional to the number of scenarios and the number of variables proportional to the total of the number of scenarios and the number of instruments. This may lead to the LP models with huge number of variables and constraints in the case of real-life financial decisions based on several thousands scenarios, thus decreasing their computational efficiency and making them hardly solvable by general LP tools. We show that the computational efficiency can be then dramatically improved by an alternative model based on the inverse risk-reward ratio minimization and by taking advantages of the LP duality. In the introduced LP model the number of structural constraints is proportional to the number of instruments thus not affecting seriously the simplex method efficiency by the number of scenarios and therefore guaranteeing easy solvability. Moreover, we show that under natural restriction on the target value the MAD risk-reward ratio optimization is consistent with the second order stochastic dominance rules.

Keywords: portfolio optimization, reward-risk ratio, mean absolute deviation, linear programming

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3367 Differences in Production of Knowledge between Internationally Mobile versus Nationally Mobile and Non-Mobile Scientists

Authors: Valeria Aman

Abstract:

The presented study examines the impact of international mobility on knowledge production among mobile scientists and within the sending and receiving research groups. Scientists are relevant to the dynamics of knowledge production because scientific knowledge is mainly characterized by embeddedness and tacitness. International mobility enables the dissemination of scientific knowledge to other places and encourages new combinations of knowledge. It can also increase the interdisciplinarity of research by forming synergetic combinations of knowledge. Particularly innovative ideas can have their roots in related research domains and are sometimes transferred only through the physical mobility of scientists. Diversity among scientists with respect to their knowledge base can act as an engine for the creation of knowledge. It is therefore relevant to study how knowledge acquired through international mobility affects the knowledge production process. In certain research domains, international mobility may be essential to contextualize knowledge and to gain access to knowledge located at distant places. The knowledge production process contingent on the type of international mobility and the epistemic culture of a research field is examined. The production of scientific knowledge is a multi-faceted process, the output of which is mainly published in scholarly journals. Therefore, the study builds upon publication and citation data covered in Elsevier’s Scopus database for the period of 1996 to 2015. To analyse these data, bibliometric and social network analysis techniques are used. A basic analysis of scientific output using publication data, citation data and data on co-authored publications is combined with a content map analysis. Abstracts of publications indicate whether a research stay abroad makes an original contribution methodologically, theoretically or empirically. Moreover, co-citations are analysed to map linkages among scientists and emerging research domains. Finally, acknowledgements are studied that can function as channels of formal and informal communication between the actors involved in the process of knowledge production. The results provide better understanding of how the international mobility of scientists contributes to the production of knowledge, by contrasting the knowledge production dynamics of internationally mobile scientists with those being nationally mobile or immobile. Findings also allow indicating whether international mobility accelerates the production of knowledge and the emergence of new research fields.

Keywords: bibliometrics, diversity, interdisciplinarity, international mobility, knowledge production

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3366 Electrospray Plume Characterisation of a Single Source Cone-Jet for Micro-Electronic Cooling

Authors: M. J. Gibbons, A. J. Robinson

Abstract:

Increasing expectations on small form factor electronics to be more compact while increasing performance has driven conventional cooling technologies to a thermal management threshold. An emerging solution to this problem is electrospray (ES) cooling. ES cooling enables two phase cooling by utilising Coulomb forces for energy efficient fluid atomization. Generated charged droplets are accelerated to the grounded target surface by the applied electric field and surrounding gravitational force. While in transit the like charged droplets enable plume dispersion and inhibit droplet coalescence. If the electric field is increased in the cone-jet regime, a subsequent increase in the plume spray angle has been shown. Droplet segregation in the spray plume has been observed, with primary droplets in the plume core and satellite droplets positioned on the periphery of the plume. This segregation is facilitated by inertial and electrostatic effects. This result has been corroborated by numerous authors. These satellite droplets are usually more densely charged and move at a lower relative velocity to that of the spray core due to the radial decay of the electric field. Previous experimental research by Gomez and Tang has shown that the number of droplets deposited on the periphery can be up to twice that of the spray core. This result has been substantiated by a numerical models derived by Wilhelm et al., Oh et al. and Yang et al. Yang et al. showed from their numerical model, that by varying the extractor potential the dispersion radius of the plume also varies proportionally. This research aims to investigate this dispersion density and the role it plays in the local heat transfer coefficient profile (h) of ES cooling. This will be carried out for different extractor – target separation heights (H2), working fluid flow rates (Q), and extractor applied potential (V2). The plume dispersion will be recorded by spraying a 25 µm thick, joule heated steel foil and by recording the thermal footprint of the ES plume using a Flir A-40 thermal imaging camera. The recorded results will then be analysed by in-house developed MATLAB code.

Keywords: electronic cooling, electrospray, electrospray plume dispersion, spray cooling

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3365 A Modified Nonlinear Conjugate Gradient Algorithm for Large Scale Unconstrained Optimization Problems

Authors: Tsegay Giday Woldu, Haibin Zhang, Xin Zhang, Yemane Hailu Fissuh

Abstract:

It is well known that nonlinear conjugate gradient method is one of the widely used first order methods to solve large scale unconstrained smooth optimization problems. Because of the low memory requirement, attractive theoretical features, practical computational efficiency and nice convergence properties, nonlinear conjugate gradient methods have a special role for solving large scale unconstrained optimization problems. Large scale optimization problems are with important applications in practical and scientific world. However, nonlinear conjugate gradient methods have restricted information about the curvature of the objective function and they are likely less efficient and robust compared to some second order algorithms. To overcome these drawbacks, the new modified nonlinear conjugate gradient method is presented. The noticeable features of our work are that the new search direction possesses the sufficient descent property independent of any line search and it belongs to a trust region. Under mild assumptions and standard Wolfe line search technique, the global convergence property of the proposed algorithm is established. Furthermore, to test the practical computational performance of our new algorithm, numerical experiments are provided and implemented on the set of some large dimensional unconstrained problems. The numerical results show that the proposed algorithm is an efficient and robust compared with other similar algorithms.

Keywords: conjugate gradient method, global convergence, large scale optimization, sufficient descent property

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3364 A System Dynamics Approach for Assessing Policy Impacts on Closed-Loop Supply Chain Efficiency: A Case Study on Electric Vehicle Batteries

Authors: Guannan Ren, Thomas Mazzuchi, Shahram Sarkani

Abstract:

Electric vehicle battery recycling has emerged as a critical process in the transition toward sustainable transportation. As the demand for electric vehicles continues to rise, so does the need to address the end-of-life management of their batteries. Electric vehicle battery recycling benefits resource recovery and supply chain stability by reclaiming valuable metals like lithium, cobalt, nickel, and graphite. The reclaimed materials can then be reintroduced into the battery manufacturing process, reducing the reliance on raw material extraction and the environmental impacts of waste. Current battery recycling rates are insufficient to meet the growing demands for raw materials. While significant progress has been made in electric vehicle battery recycling, many areas can still improve. Standardization of battery designs, increased collection and recycling infrastructures, and improved efficiency in recycling processes are essential for scaling up recycling efforts and maximizing material recovery. This work delves into key factors, such as regulatory frameworks, economic incentives, and technological processes, that influence the cost-effectiveness and efficiency of battery recycling systems. A system dynamics model that considers variables such as battery production rates, demand and price fluctuations, recycling infrastructure capacity, and the effectiveness of recycling processes is created to study how these variables are interconnected, forming feedback loops that affect the overall supply chain efficiency. Such a model can also help simulate the effects of stricter regulations on battery disposal, incentives for recycling, or investments in research and development for battery designs and advanced recycling technologies. By using the developed model, policymakers, industry stakeholders, and researchers may gain insights into the effects of applying different policies or process updates on electric vehicle battery recycling rates.

Keywords: environmental engineering, modeling and simulation, circular economy, sustainability, transportation science, policy

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3363 Effects of Polymer Adsorption and Desorption on Polymer Flooding in Waterflooded Reservoir

Authors: Sukruthai Sapniwat, Falan Srisuriyachai

Abstract:

Polymer Flooding is one of the most well-known methods in Enhanced Oil Recovery (EOR) technology which can be implemented after either primary or secondary recovery, resulting in favorable conditions for the displacement mechanism in order to lower the residual oil in the reservoir. Polymer substances can lower the mobility ratio of the whole process by increasing the viscosity of injected water. Therefore, polymer flooding can increase volumetric sweep efficiency, which leads to a better recovery factor. Moreover, polymer adsorption onto rock surface can help decrease reservoir permeability contrast with high heterogeneity. Due to the reduction of the absolute permeability, effective permeability to water, representing flow ability of the injected fluid, is also reduced. Once polymer is adsorbed onto rock surface, polymer molecule can be desorbed when different fluids are injected. This study is performed to evaluate the effects of the adsorption and desorption process of polymer solutions to yield benefits on the oil recovery mechanism. A reservoir model is constructed by reservoir simulation program called STAR® commercialized by the Computer Modeling Group (CMG). Various polymer concentrations, starting times of polymer flooding process and polymer injection rates were evaluated with selected values of polymer desorption degrees including 0, 25, 50, 75 and 100%. The higher the value, the more adsorbed polymer molecules to return back to flowing fluid. According to the results, polymer desorption lowers polymer consumption, especially at low concentrations. Furthermore, starting time of polymer flooding and injection rate affect the oil production. The results show that waterflooding followed by earlier polymer flooding can increase the oil recovery factor while the higher injection rate also enhances the recovery. Polymer concentration is related to polymer consumption due to the two main benefits of polymer flooding control described above. Therefore, polymer slug size should be optimized based on polymer concentration. Polymer desorption causes polymer re-employment that is previously adsorbed onto rock surface, resulting in an increase of sweep efficiency in the further period of polymer flooding process. Even though waterflooding supports polymer injectivity, water cut at the producer can prematurely terminate the oil production. The injection rate decreases polymer adsorption due to decreased retention time of polymer flooding process.

Keywords: enhanced oil recovery technology, polymer adsorption and desorption, polymer flooding, reservoir simulation

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3362 An Implementation of a Dual-Spin Spacecraft Attitude Reorientation Using Properties of Its Chaotic Motion

Authors: Anton V. Doroshin

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This article contains a description of main ideas for the attitude reorientation of spacecraft (small dual-spin spacecraft, nanosatellites) using properties of its chaotic attitude motion under the action of internal perturbations. The considering method based on intentional initiations of chaotic modes of attitude motion with big amplitudes of the nutation oscillations, and also on the redistributions of the angular momentum between coaxial bodies of the dual-spin spacecraft (DSSC), which perform in the purpose of system’s phase space changing.

Keywords: spacecraft, attitude dynamics, control, chaos

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3361 A Regional Innovation System Model Based on the Systems Thinking Approach

Authors: Samara E., Kilintzis P., Katsoras E., Martinidis G.

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Regions play an important role in the global economy by driving research and innovation policies through a major tool, the Regional Innovation System (RIS). RIS is a social system that encompasses the systematic interaction of the various organizations that comprise it in order to improve local knowledge and innovation. This article describes the methodological framework for developing and validating a RIS model utilizing system dynamics. This model focuses on the functional structure of the RIS, separating it in six diverse, interacting sub-systems.

Keywords: innovations, regional development, systems thinking, social system

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3360 Projected Uncertainties in Herbaceous Production Result from Unpredictable Rainfall Pattern and Livestock Grazing in a Humid Tropical Savanna Ecosystem

Authors: Daniel Osieko Okach, Joseph Otieno Ondier, Gerhard Rambold, John Tenhunen, Bernd Huwe, Dennis Otieno

Abstract:

Increased human activities such as grazing, logging, and agriculture alongside unpredictable rainfall patterns have been detrimental to the ecosystem service delivery, therefore compromising its productivity potential. This study aimed at simulating the impact of drought (50%) and enhanced rainfall (150%) on the future herbaceous CO2 uptake, biomass production and soil C:N dynamics in a humid savanna ecosystem influenced by livestock grazing. Rainfall pattern was predicted using manipulation experiments set up to reduce (50%) and increase (150%) ambient (100%) rainfall amounts in grazed and non-grazed plots. The impact of manipulated rainfall regime on herbaceous CO2 fluxes, biomass production and soil C:N dynamics was measured against volumetric soil water content (VWC) logged every 30 minutes using the 5TE (Decagon Devices Inc., Washington, USA) soil moisture sensors installed (at 20 cm soil depth) in every plots. Herbaceous biomass was estimated using destructive method augmented by standardized photographic imaging. CO2 fluxes were measured using the ecosystem chamber method and the gas analysed using LI-820 gas analyzer (USA). C:N ratio was calculated from the soil carbon and Nitrogen contents (analyzed using EA2400CHNS/O and EA2410 N elemental analyzers respectively) of different plots under study. The patterning of VWC was directly influenced by the rainfall amount with lower VWC observed in the grazed compared to the non-grazed plots. Rainfall variability, grazing and their interaction significantly affected changes in VWC (p < 0.05) and subsequently total biomass and CO2 fluxes. VWC had a strong influence on CO2 fluxes under 50% rainfall reduction in the grazed (r2 = 0.91; p < 0.05) and ambient rainfall in the ungrazed (r2 = 0.77; p < 0.05). The dependence of biomass on VWC across plots was enhanced under grazed (r2 = 0.78 - 0.87; p < 0.05) condition as compared to ungrazed (r2 = 0.44 - 0.85; p < 0.05). The C:N ratio was however not correlated to VWC across plots. This study provides insight on how the predicted trends in humid savanna will respond to changes influenced by rainfall variability and livestock grazing and consequently the sustainable management of such ecosystems.

Keywords: CO2 fluxes, rainfall manipulation, soil properties, sustainability

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3359 Towards a Critical Disentanglement of the ‘Religion’ Nexus in the Global East

Authors: Daan F. Oostveen

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‘Religion’ as a term is not native to the Global East. The concept ‘religion’ is both understood in its meaning of ‘religious traditions’, commonly referring to the ‘World Religions’ and in its adjective meaning ‘the religious’ or ‘religiosity’ as a separate domain of human culture, commonly contrasted to the secular. Though neither of these understandings are native to the historical worldviews of East Asia, their development in modern Western scholarship has had an enormous impact on the self-understanding of cultural diversity in the Global East as well. One example is the identification and therefore elevation to the status of World Religion of ‘Buddhism’ which connected formerly dispersed religious practices throughout the Global East and subsumed them under this powerful label. On the other hand, we see how popular religiosity, shamanism and hybrid cultural expressions have become excluded from genuine religion; this had an immense impact on the sense of legitimacy of these practices, which became sometimes labeled as superstition are rejected as magic. Our theoretical frameworks on religion in the Global East do not always consider the complex power dynamics between religious actors, both elites and lay expressions of religion in everyday life, governments and religious studies scholars. In order to get a clear image of how religiosity functions in the context of the Global East, we have to take into account these power dynamics. What is important in particular is the issue of religious identity or absence of religious identity. The self-understanding of religious actors in the Global East is often very different from what scholars of religion observe. Religious practice, from an etic perspective, is often unrelated to religious identification from an emic perspective. But we also witness the rise of Christian churches in the Global East, in which religious identity and belonging does play a pivotal role. Finally, religion in the Global East has since the beginning of the 20th Century been conceptualized as the ‘other’ or republicanism or Marxist-Maoist ideology. It is important not to deny the key role of colonial thinking in the process of religion formation in the Global East. In this paper, it is argued that religious realities constituted emerging as a result from our theory of religion, and that these religious realities in turn inform our theory. Therefore, the relationship between phenomenology of religion and theory of religion can never be disentangled. In fact, we have to acknowledge that our conceptualizations of religious diversity are always already influenced by our valuation of those cultural expressions that we have come to call ‘religious’.

Keywords: global east, religion, religious belonging, secularity

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3358 In-silico DFT Study, Molecular Docking, ADMET Predictions, and DMS of Isoxazolidine and Isoxazoline Analogs with Anticancer Properties

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

Abstract:

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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