Search results for: molecular dynamics simulation.

Authors: Takele Bekele Bayu

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Though Ethiopia is an ancient country with ethnocultural and linguistic diversity, modern Ethiopia came into being in the second half of the 19th century under the military expansion of King Menelik II. Since then, the subsequent political system in the country failed to recognize and accommodate the country’s ethnolinguistic diversity. However, in 1991 the new government led by the Ethiopian People's Revolutionary Democratic Front (EPRDF) adopted federal-state structuring whereby constitutionally recognized and institutionally accommodated the country’s diversity. This investigation aimed to analyze drivers of ethnic conflict and its dynamism along the Eastern shared border of the Somali and Oromia regional administrations within the federal framework. The paper employed a comparative research design, adopted mixed research methods, and used survey questionnaires and focus group discussions (FGDs) for data collection. The study found that the Somali-Oromo conflict is complex and the dynamics and the sources of conflict in the study areas are similar.

Keywords: Ethiopia, Oromo, Somali, ethnic conflict, federalism

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Authors: Zhaofeng Li, Jun Kang Chow, Yu-Hsing Wang

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This paper attempts to bridge the soil properties and the mechanical response of soil in the discrete element method (DEM) simulation. The artificial neural network (ANN) was therefore adopted, aiming to reproduce the stress-strain-volumetric response when soil properties are given. 31 biaxial shearing tests with varying soil parameters (e.g., initial void ratio and interparticle friction coefficient) were generated using the DEM simulations. Based on these 45 sets of training data, a three-layer neural network was established which can output the entire stress-strain-volumetric curve during the shearing process from the input soil parameters. Beyond the training data, 2 additional sets of data were generated to examine the validity of the network, and the stress-strain-volumetric curves for both cases were well reproduced using this network. Overall, the ANN was found promising in predicting the soil behavior and reducing repetitive simulation work.

Keywords: artificial neural network, discrete element method, soil properties, stress-strain-volumetric response

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Authors: Vasileios Floros

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This article delves into the intricate interplay between leadership styles and teacher satisfaction within the Greek educational framework, underscoring the pivotal role of school leadership in shaping educational success and fostering a conducive school culture. Through a comprehensive analysis, the study explores various leadership theories, the psychological contract between teachers and leaders, and the impact of leadership on teacher job satisfaction and group dynamics within educational institutions. It highlights how leadership efficacy can significantly influence the organizational climate, teacher motivation, and, ultimately, educational outcomes. The findings suggest that effective leadership, characterized by a deep understanding of teacher psychology, thoughtful engagement with the school culture, and strategic application of leadership styles, can lead to heightened teacher satisfaction and enhanced educational performance. This research offers valuable insights for educational policymakers, school leaders, and the broader academic community interested in optimizing leadership practices to foster an enriching educational environment in Greece.

Keywords: educational leadership, teacher satisfaction, school culture, leadership styles, Greek education

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Authors: Catherine Vasnetsov, Victor Vasnetsov

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Context: Thermo-responsive polymers are materials that undergo significant changes in their physical properties in response to temperature changes. These polymers have gained significant attention in research due to their potential applications in various industries and medicine. However, the molecular mechanisms underlying their behavior are not well understood, particularly in relation to cosolvency, which is crucial for practical applications. Research Aim: This study aimed to theoretically investigate the phenomenon of cosolvency in long-chain polymers using the Flory-Huggins statistical-mechanical framework. The main objective was to understand the interactions between the polymer, solvent, and cosolvent under different conditions. Methodology: The research employed a combination of Monte Carlo computer simulations and advanced machine-learning methods. The Flory-Huggins mean field theory was used as the basis for the simulations. Spinodal graphs and ternary plots were utilized to develop an initial computer model for predicting polymer behavior. Molecular dynamic simulations were conducted to mimic real-life polymer systems. Machine learning techniques were incorporated to enhance the accuracy and reliability of the simulations. Findings: The simulations revealed that the addition of very low or very high volumes of cosolvent molecules resulted in smaller radii of gyration for the polymer, indicating poor miscibility. However, intermediate volume fractions of cosolvent led to higher radii of gyration, suggesting improved miscibility. These findings provide a possible microscopic explanation for the cosolvency phenomenon in polymer systems. Theoretical Importance: This research contributes to a better understanding of the behavior of thermo-responsive polymers and the role of cosolvency. The findings provide insights into the molecular mechanisms underlying cosolvency and offer specific predictions for future experimental investigations. The study also presents a more rigorous analysis of the Flory-Huggins free energy theory in the context of polymer systems. Data Collection and Analysis Procedures: The data for this study was collected through Monte Carlo computer simulations and molecular dynamic simulations. The interactions between the polymer, solvent, and cosolvent were analyzed using the Flory-Huggins mean field theory. Machine learning techniques were employed to enhance the accuracy of the simulations. The collected data was then analyzed to determine the impact of cosolvent volume fractions on the radii of gyration of the polymer. Question Addressed: The research addressed the question of how cosolvency affects the behavior of long-chain polymers. Specifically, the study aimed to investigate the interactions between the polymer, solvent, and cosolvent under different volume fractions and understand the resulting changes in the radii of gyration. Conclusion: In conclusion, this study utilized theoretical modeling and computer simulations to investigate the phenomenon of cosolvency in long-chain polymers. The findings suggest that moderate cosolvent volume fractions can lead to improved miscibility, as indicated by higher radii of gyration. These insights contribute to a better understanding of the molecular mechanisms underlying cosolvency in polymer systems and provide predictions for future experimental studies. The research also enhances the theoretical analysis of the Flory-Huggins free energy theory.

Keywords: molecular modelling, flory-huggins, cosolvency, stimuli-responsive polymers

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Authors: Sina Saadati

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OpenSim is a well-known software in biomechanical studies. There are worthy algorithms developed in this program which are used for modeling and simulation of human motions. In this research, we analyze the OpenSim application from the computer science perspective. It is important that every application have a user-friendly interface. An effective user interface can decrease the time, costs, and energy needed to learn how to use a program. In this paper, we survey the user interface of OpenSim as an important factor of the software. Finally, we infer that there are many challenges to be addressed in the development of OpenSim.

Keywords: biomechanics, computer engineering, graphical user interface, modeling and simulation, interface effectiveness

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Authors: F. Ambreen, A.Naheed

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Osteoarthritis (OA) is a degenerative disorder affecting millions of people worldwide. Nitric oxide (NO) was found to play a catabolic role in the development of osteoarthritis. It is a toxic free radical gas generated during the metabolism of L-arginine by the enzyme Nitric oxide synthase (NOS). Inducible Nitric Oxide Synthase (iNOS) is one of the isoform of NOS, and its overexpression leads to the excessive formation of NO that results in pathophysiological joint conditions. Several synthetic anti-inflammatory drugs and inhibitors are present to date, but all showed side effects and complications. Therefore, the pursuit of natural disease-modifying drugs remains a top priority. Curcumin is an active component of turmeric, and the past few decades have witnessed intense research devoted to the antioxidant and anti-inflammatory properties of curcumin. The present study focused on curcumin and its derivatives in the search for new iNOS inhibitors for the treatment of osteoarthritis. We conducted a molecular docking study on curcumin and its four derivatives; cyclocurcumin, tetrahydrocurcumin, demethoxycurcumin and curcumin monoglucoside with iNOS using CLC Drug discovery work bench 3.02. We selected two co-crystallized ligands for this study; tetrahydrobiopterin and N-omega-propyl-L-arginine present in complex with the enzyme iNOS. Results showed the best binding affinity of N-omega-propyl-L-arginine with cyclocurcumin and curcumin monoglucoside that exhibit binding energies of -65.2 kcal/mol and -68 kcal/mol respectively. Whereas with tetrahydrobiopterin, best binding scores of -64.7 kcal/mol and -62.2 kcal/mol were found with tetrahydrocurcumin and demethoxycurcumin respectively. This information could open doors of research for the designing of novel drugs using herbs such as curcumin for the treatment of inflammatory joint diseases.

Keywords: curcumin, iNOS, molecular docking, osteoarthritis

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Authors: Mohamed Z. M. Duwahir, Shian Gao

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The main objective of this project was to introduce and test a new scheme for parameterization of subsonic aerofoil, using a function called Shape Function. Python programming was used to create a user interactive environment for geometry generation of aerofoil using NACA and Shape Function methodologies. Two aerofoils, NACA 0012 and NACA 1412, were generated using this function. Testing the accuracy of the Shape Function scheme was done by Linear Square Fitting using Python and CFD modelling the aerofoil in Fluent. NACA 0012 (symmetrical aerofoil) was better approximated using Shape Function than NACA 1412 (cambered aerofoil). The second part of the project involved comparing two turbulent models, k-ε and Spalart-Allmaras (SA), in Fluent by modelling the aerofoils NACA 0012 and NACA 1412 in conditions of Reynolds number of 3 × 106. It was shown that SA modelling is better for aerodynamic purpose. The experimental coefficient of lift (Cl) and coefficient of drag (Cd) were compared with empirical wind tunnel data for a range of angle of attack (AOA). As a further step, this project involved drawing and meshing 3D wings in Gambit. The 3D wing flow was solved and compared with 2D aerofoil section experimental results and wind tunnel data.

Keywords: CFD simulation, shape function, turbulent modelling, aerofoil

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Authors: M. Omer Faruk, A. M. A. M. Zonaed Siddiki, M. Fazal Karim, Md. Masuduzzaman, S. Chowdhury, Md. Shafiqul Islam, M. Alamgir Hossain

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The dog tapeworms Echinococcus granulosus develop hydatid cysts in various organs in human and domestic animals worldwide including Bangladesh. The aim of this study was to identify and characterize the genotype of E. granulosus isolated from cattle using 12S rRNA and Cytochrome oxidase 1 (COX 1) genes. A total of 43 hydatid cyst samples were collected from 390 examined cattle samples derived from slaughterhouses. Among them, three cysts were fertile. Genomic DNA was extracted from germinal membrane and/or protoscoleces followed by PCR amplification of mitochondrial 12S rRNA and Cytochrome oxidase 1 gene fragments. The sequence data revealed existence of G1 (64.28%) and possible G3 (21.43%) genotypes for the first time in Bangladesh. The study indicates that common sheep strain G1 is the dominant subtype of E. granulosus in Chittagong region of Bangladesh. This will increase our understanding of the epidemiology of hydatidosis in the southern part of the country and will be useful to plan suitable control measures in the long run.

Keywords: Echinococcus granulosus, Cox1, 12S rRNA, molecular characterization, Bangladesh

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Authors: Mohamed Y. M. Mohsen

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The viability of utilising mixed-oxide fuel (MOX) ((U₀.₉, rgPu₀.₁) O₂) as an accident-tolerant fuel (ATF) has been thoroughly investigated. MOX fuel provides the best example of a nuclear waste recycling process. The MCNPX 2.7 code was used to determine the main neutronic features, especially the radial power distribution, to identify the hot channel on which the thermal-hydraulic (TH) study was performed. Based on the computational fluid dynamics technique, the simulation of the rod-centered thermal-hydraulic subchannel model was implemented using COMSOL Multiphysics. TH analysis was utilised to determine the axially and radially distributed temperatures of the fuel and cladding materials, as well as the departure from the nucleate boiling ratio (DNBR) along the coolant channel. COMSOL Multiphysics can simulate reality by coupling multiphysics, such as coupling between heat transfer and solid mechanics. The main solid structure parameters, such as the von Mises stress, volumetric strain, and displacement, were simulated using this coupling. When the neutronic, TH, and solid structure performances of UO₂ and ((U₀.₉, rgPu₀.₁) O₂) were compared, the results showed considerable improvement and an increase in safety margins with the use of ((U₀.₉, rgPu₀.₁) O₂).

Keywords: mixed-oxide, MCNPX, neutronic analysis, COMSOL-multiphysics, thermal-hydraulic, solid structure

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Authors: M. Khaled Abduesslam, Mohammed Ali, Basher H. Alsdai, Muhammad Nizam Inayati

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This paper presents the voltage problem location classification using performance of Least Squares Support Vector Machine (LS-SVM) and Learning Vector Quantization (LVQ) in electrical power system for proper voltage problem location implemented by IEEE 39 bus New-England. The data was collected from the time domain simulation by using Power System Analysis Toolbox (PSAT). Outputs from simulation data such as voltage, phase angle, real power and reactive power were taken as input to estimate voltage stability at particular buses based on Power Transfer Stability Index (PTSI).The simulation data was carried out on the IEEE 39 bus test system by considering load bus increased on the system. To verify of the proposed LS-SVM its performance was compared to Learning Vector Quantization (LVQ). The results showed that LS-SVM is faster and better as compared to LVQ. The results also demonstrated that the LS-SVM was estimated by 0% misclassification whereas LVQ had 7.69% misclassification.

Keywords: IEEE 39 bus, least squares support vector machine, learning vector quantization, voltage collapse

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Authors: C. I. Boshoff, S. Steenkamp-Jonker

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Cystic echinococcosis (CE), caused by Echinococcus granulosus is an important parasitic infection in livestock worldwide, with severe zoonotic potential. It is important to understand the variability of Echinococcus granulosus, as genotype variations may influence lifecycle patterns, development rate, and transmission. Cystic Echinococcus samples were collected from domestic animals in Eastern Cape Province, South Africa. A molecular study was performed on 14 hydatid cysts obtained from caprine, ovine and bovine livers in order to determine the Echinococcus granulosus strain present in these hosts. The sequencing of the mitochondrial cytochrome C oxidase subunit I (coxI) gene of the hydatid cysts produced sequences of 400 bp for each sample analysed. These sequences were aligned with those present in GenBank and a phylogenetic tree was constructed. Based on coxI genotype the isolates could be grouped into E. granulosus sensu stricto. The findings of the study represent a pilot molecular study on Echinococcus from domestic animals undertaken in South Africa.

Keywords: Echinococcus granulosus, genotypes, livestock, South Africa

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Authors: Mohamed Fawzy Elzarei, Yousef Mohammed Al-Dakheel, Ali Mohamed Alseaf

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Modern molecular techniques, like single marker analysis for linked traits to these markers, can provide us with rapid and accurate genetic results. In the last two decades of the last century, the applications of molecular techniques were reached a faraway point in cattle, sheep, and pig. In goats, especially in our region, the application of molecular techniques is still far from other species. As reported by many researchers, microsatellites marker is one of the suitable markers for lie studies. The single marker linked to traits of interest is one technique allowed us to early select animals without the necessity for mapping the entire genome. Simplicity, applicability, and low cost of this technique gave this technique a wide range of applications in many areas of genetics and molecular biology. Also, this technique provides a useful approach for evaluating genetic differentiation, particularly in populations that are poorly known genetically. The expected breeding value (EBV) and yield deviation (YD) are considered as the most parameters used for studying the linkage between quantitative characteristics and molecular markers, since these values are raw data corrected for the non-genetic factors. A total of 17 microsatellites markers (from chromosomes 6, 14, 18, 20 and 23) were used in this study to search for areas that could be responsible for genetic variability for some milk traits and search of chromosomal regions that explain part of the phenotypic variance. Results of single-marker analyses were used to identify the linkage between microsatellite markers and variation in EBVs of these traits, Milk yield, Protein percentage, Fat percentage, Litter size and weight at birth, and litter size and weight at weaning. The estimates of the parameters from forward and backward solutions using stepwise regression procedure on milk yield trait, only two markers, OARCP9 and AGLA29, showed a highly significant effect (p≤0.01) in backward and forward solutions. The forward solution for different equations conducted that R2 of these equations were highly depending on only two partials regressions coefficient (βi,) for these markers. For the milk protein trait, four marker showed significant effect BMS2361, CSSM66 (p≤0.01), BMS2626, and OARCP9 (p≤0.05). By the other way, four markers (MCM147, BM1225, INRA006, andINRA133) showed highly significant effect (p≤0.01) in both backward and forward solutions in association with milk fat trait. For both litter size at birth and at weaning traits, only one marker (BM143(p≤0.01) and RJH1 (p≤0.05), respectively) showed a significant effect in backward and forward solutions. The estimates of the parameters from forward and backward solution using stepwise regression procedure on litter weight at birth (LWB) trait only one marker (MCM147) showed highly significant effect (p≤0.01) and two marker (ILSTS011, CSSM66) showed a significant effect (p≤0.05) in backward and forward solutions.

Keywords: microsatellites marker, estimated breeding value, stepwise regression, milk traits

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Authors: Chinazo Onyeka Eziuzo

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This work presents the simulation and control of the flywheel system in the rotor of a wind turbine using Simulink and OpenFAST for assessing the effect on the mechanical loads. This concept allows the flywheel system to serve two main tasks: supporting the power system and mitigating the mechanical loads in the wind turbine. These tasks are grouped into four control scenarios; scenario 1 represents steadying the power infeed in the Flywheel, scenario 2 represents steadying power with FW and grid loss, scenario 3 represents mitigating excitations from gravity, and scenario 4 represents damping in-plane blade vibrations. The s-function of the OpenFAST model was used to substitute the given 1st Eigen mode model of the WT. After that, the simulations were run for the above-listed scenarios. Additionally, the effects of the control options on the mechanical loads were assessed, and it was established that the FW system assists in steadying infeed power and mechanical load mitigation.

Keywords: simulation, control, wind turbine, OpenFAST

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Authors: M. Bakhtaoui, L. Merahi

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The reliability of the filtered HVBK model is now investigated via some large eddy simulations of freely decaying isotropic superfluid turbulence. For homogeneous turbulence at very high Reynolds numbers, comparison of the terms in the spectral kinetic energy budget equation indicates, in the energy-containing range, that the production and energy transfer effects become significant except for dissipation. In the inertial range, where the two fluids are perfectly locked, the mutual friction maybe neglected with respect to other terms. Also the LES results for the other terms of the energy balance are presented.

Keywords: superfluid turbulence, HVBK, energy budget, Large Eddy Simulation

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Authors: Anwar H. Jarndal, Ahmed S. Elwakil

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In this paper, a fraction-order model for pad parasitic effect of GaN HEMT on Si substrate is developed and validated. Open de-embedding structure is used to characterize and de-embed substrate loading parasitic effects. Unbiased device measurements are implemented to extract parasitic inductances and resistances. The model shows very good simulation for S-parameter measurements under different bias conditions. It has been found that this approach can improve the simulation of intrinsic part of the transistor, which is very important for small- and large-signal modeling process.

Keywords: fractional-order modeling, GaNHEMT, si-substrate, open de-embedding structure

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Authors: Michael K.O. Ayomoh, Khaled A. Abou-El-Hossein., Sameh F.M. Ghobashy

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This paper proposes a numerical modelling scheme for surface roughness prediction. The approach is premised on the use of 3D difference analysis method enhanced with the use of feedback control loop where a set of adaptive weights are generated. The surface roughness values utilized in this paper were adapted from [1]. Their experiments were carried out using S55C high carbon steel. A comparison was further carried out between the proposed technique and those utilized in [1]. The experimental design has three cutting parameters namely: depth of cut, feed rate and cutting speed with twenty-seven experimental sample-space. The simulation trials conducted using Matlab software is of two sub-classes namely: prediction of the surface roughness readings for the non-boundary cutting combinations (NBCC) with the aid of the known surface roughness readings of the boundary cutting combinations (BCC). The following simulation involved the use of the predicted outputs from the NBCC to recover the surface roughness readings for the boundary cutting combinations (BCC). The simulation trial for the NBCC attained a state of total stability in the 7th iteration i.e. a point where the actual and desired roughness readings are equal such that error is minimized to zero by using a set of dynamic weights generated in every following simulation trial. A comparative study among the three methods showed that the proposed difference analysis technique with adaptive weight from feedback control, produced a much accurate output as against the abductive and regression analysis techniques presented in this.

Keywords: Difference Analysis, Surface Roughness; Mesh- Analysis, Feedback control, Adaptive weight, Boundary Element

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Authors: Jemai Rabeb, Benhmidene Ali, Hidouri Khaoula, Chaouachi Bechir

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The diffusion-absorption refrigeration cycle consists of a generator bubble pump, an absorber, an evaporator and a condenser, and usually operates with ammonia/water/ hydrogen or helium as the working fluid. The aim of this paper is to study the stability problem a bubble pump. In fact instability can caused a reduction of bubble pump efficiency. To achieve this goal, we have simulated the behaviour of two-phase flow in a bubble pump by using a drift flow model. Equations of a drift flow model are formulated in the transitional regime, non-adiabatic condition and thermodynamic equilibrium between the liquid and vapour phases. Equations resolution allowed to define void fraction, and liquid and vapour velocities, as well as pressure and mixing enthalpy. Ammonia-water mixing is used as working fluid, where ammonia mass fraction in the inlet is 0.6. Present simulation is conducted out for a heating flux of 2 kW/m² to 5 kW/m² and bubble pump tube length of 1 m and 2.5 mm of inner diameter. Simulation results reveal oscillations of vapour and liquid velocities along time. Oscillations decrease with time and with heat flux. For sufficient time the steady state is established, it is characterised by constant liquid velocity and void fraction values. However, vapour velocity does not have the same behaviour, it increases for steady state too. On the other hand, pressure drop oscillations are studied.

Keywords: bubble pump, drift flow model, instability, simulation

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Authors: Amar Al-Obaidi, Verena Kräusel, Dirk Landgrebe

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Induction assisted single point incremental forming (IASPIF) is a flexible method and can be simply utilized to form a high strength alloys. Due to the interaction between the mechanical and thermal properties during IASPIF an evaluation for the process is necessary to be performed analytically. Therefore, a numerical simulation was carried out in this paper. The numerical analysis was operated at both room and elevated temperatures then compared with experimental results. Fully coupled dynamic temperature displacement explicit analysis was used to simulated the hot single point incremental forming. The numerical analysis was indicating that during hot single point incremental forming were a combination between complicated compression, tension and shear stresses. As a result, the equivalent plastic strain was increased excessively by rising both the formed part depth and the heating temperature during forming. Whereas, the forming forces were decreased from 5 kN at room temperature to 0.95 kN at elevated temperature. The simulation shows that the maximum true strain was occurred in the stretching zone which was the same as in experiment.

Keywords: induction heating, single point incremental forming, FE modeling, advanced high strength steel

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Authors: Hyeon-Seung Kim, Sang-Mi Park, Min-Seo Kim, Jong-Myeung Shin, Leen-Seok Kang

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Recently, the use of Building Information Modeling (BIM) in public construction works has become mandatory in some countries and it is anticipated that BIM will be applied to the actual field of civil engineering projects. However, the BIM system is still focused on the architectural project and the design phase. Because the civil engineering project is linear type project and is focused on the construction phase comparing with architectural project, 3D simulation is difficult to visualize them. This study suggests a method and a prototype system to solve workspace conflictions among construction activities using BIM simulation tool.

Keywords: BIM, workspace, confliction, visualization

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Authors: Phanindra Prasad Thummala, Umran Tezcan Un

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In this study, hydrodynamics analysis of two batch type electrocoagulation stirred tank reactors, used for the electrocoagulation treatment of Cr(VI) wastewater, was carried using computational fluid dynamics (CFD). The aim of the study was to evaluate the impact of mixing characteristics on overall performance of electrocoagulation reactor. The CFD simulations were performed using ANSYS FLUENT 14.4 software. The mixing performance of each reactor was evaluated by numerically modelling tracer dispersion in each reactor configuration. The uniformity in tracer dispersion was assumed when 90% of the ratio of the maximum to minimum concentration of the tracer was realized. In parallel, experimental evaluation of both the electrocoagulation reactors for removal of Cr(VI) from wastewater was also carried out. The results of CFD and experimental analysis clearly show that the reactor which can give higher uniformity in lesser time, will perform better as an electrocoagulation reactor for removal of Cr(VI) from wastewater.

Keywords: CFD, stirred tank reactors, electrocoagulation, Cr(VI) wastewater

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Authors: Barbara Farinon, Maurizio E. Picarella, Lorenzo Mancini, Andrea Mazzucato

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Italy is notoriously a secondary center of diversification for cultivated tomatoes (Solanum lycopersicum L.). The study of phenotypic and genetic diversity in landrace collections is important for germplasm conservation and biodiversity protection. Here, we set up to study the germplasm collected in the region of Lazio in Central Italy with a focus on the distinctiveness among landraces and the attribution of membership to unnamed accessions. Our regional collection included 30 accessions belonging to six different locally recognized landraces and 21 unnamed accessions. All accessions were gathered in Lazio and belonged to the collection held at the Regional Agency for the Development and Innovation of Agriculture in Lazio (ARSIAL, in the application of the Regional Act n. 15/2000, funded by Lazio Rural Development Plan 2014 – 2020 Agro-environmental Measure, Action 10.2.1) and at the University of Tuscia. We included 13 control genotypes as references. The collection showed wide phenotypic variability for several traits, such as fruit weight (range 14-277 g), locule number (2-12), shape index (0.54-2.65), yield (0.24-3.08 kg/plant), and soluble solids (3.4-7.5 °B). A few landraces showed uncommon phenotypes, such as potato leaf, colorless fruit epidermis, or delayed ripening. Multivariate analysis of 25 cardinal phenotypic variables grouped the named varieties and allowed to assign of some of the unnamed to recognized groups. A case study for distinctiveness is presented for the flattened-ribbed types that presented overlapping distribution according to the phenotypic data. Molecular markers retrieved by previous studies revealed differences compared to the phenotyping clustering, indicating that the named varieties “Scatolone di Bolsena” and “Pantano Romanesco” belong to the Marmande group, together with the reference landrace from Tuscany “Costoluto Fiorentino”. Differently, the landrace “Spagnoletta di Formia e Gaeta” was clearly distinct from the former at the molecular level. Therefore, a genotypic analysis of the analyzed collection appears needed to better define the molecular distinctiveness among the flattened-ribbed accessions, as well as to properly attribute the membership group of the unnamed accessions.

Keywords: distinctiveness, flattened-ribbed fruits, regional landraces, tomato

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Authors: Hammad Majeed, Hanna Knuutila, Magne Hillestad, Hallvard F. Svendsen

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Formation of aerosols can cause serious complications in industrial exhaust gas cleaning processes. Small mist droplets and fog formed can normally not be removed in conventional demisting equipment because their submicron size allows the particles or droplets to follow the gas flow. As a consequence of this, aerosol based emissions in the order of grams per Nm³ have been identified from PCCC plants. The model predicts the droplet size, the droplet internal variable profiles, and the mass transfer fluxes as function of position in the absorber. The Matlab model is based on a subclass method of weighted residuals for boundary value problems named, orthogonal collocation method. This paper presents results describing the basic simulation tool for the characterization of aerosols formed in CO₂ absorption columns and describes how various entering droplets grow or shrink through an absorber and how their composition changes with respect to time. Below are given some preliminary simulation results for an aerosol droplet composition and temperature profiles.

Keywords: absorption columns, aerosol formation, amine emissions, internal droplet profiles, monoethanolamine (MEA), post combustion CO2 capture, simulation

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Authors: Eric York, James Tadio, Silas Owusu Antwi

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Laundry wastewater contains a diverse range of chemical pollutants that can have detrimental effects on human health and the environment. In this study, simulation studies by Spyder Python software v 3.2 to assess the efficacy of biochar in removing PO₄³⁻ from wastewater were conducted. Through modeling and simulation, the mechanisms involved in the adsorption process of phosphate by biochar were studied by altering variables which is specific to the phosphate from common laundry phosphate detergents, such as the aqueous solubility, initial concentration, and temperature using the Dudinin Approach (DA). Results showed that the concentration equilibrate at near the highest concentrations for Sugar beet-120 mgL⁻¹, Tailing-85 mgL⁻¹, CaO- rich-50 mgL⁻¹, Eggshell and rice straw-48 mgL⁻¹, Undaria Pinnatifida Roots-190 mgL⁻¹, Ca-Alginate Granular Beads -240 mgL⁻¹, Laminaria Japonica Powder -900 mgL⁻¹, Pinesaw dust-57 mgL⁻¹, Ricehull-190 mgL⁻¹, sesame straw- 470 mgL⁻¹, Sugar Bagasse-380 mgL⁻¹, Miscanthus Giganteus-240 mgL⁻¹, Wood Bc-130 mgL⁻¹, Pine-25 mgL⁻¹, Sawdust-6.8 mgL⁻¹, Sewage Sludge-, Rice husk-12 mgL⁻¹, Corncob-117 mgL⁻¹, Maize straw- 1800 mgL⁻¹ while Peanut -Eucalyptus polybractea-, Crawfish equilibrated at near concentration. CO₂ activated Thalia, sewage sludge biochar, Broussonetia Papyrifera Leaves equilibrated just at the lower concentration. Only Soyer bean Stover exhibited a sharp rise and fall peak in mid-concentration at 2 mgL⁻¹ volume. The modelling results were consistent with experimental findings from the literature, ensuring the accuracy, repeatability, and reliability of the simulation study. The simulation study provided insights into adsorption for PO₄³⁻ from wastewater by biochar using concentration per volume that can be adsorbed ideally under the given conditions. Studies showed that applying the principle experimentally in real wastewater with all its complexity is warranted and not far-fetched.

Keywords: simulation studies, phosphate removal, biochar, adsorption, wastewater treatment

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Authors: Tamás Hartványi, Ferenc Tóth

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European telecommunication distribution center performance is measured by service lead time and quality. Operation model is CTO (customized to order) namely, a high mix customization of telecommunication network equipment and parts. CTO operation contains material receiving, warehousing, network and server assembly to order and configure based on customer specifications. Variety of the product and orders does not support mass production structure. One of the success factors to satisfy customer is to have a proper aggregated planning method for the operation in order to have optimized human resources and highly efficient asset utilization. Research will investigate several methods and find proper way to have an order book simulation where practical optimization problem may contain thousands of variables and the simulation running times of developed algorithms were taken into account with high importance. There are two operation research models that were developed, customer demand is given in orders, no change over time, customer demands are given for product types, and changeover time is constant.

Keywords: CTO, aggregated planning, demand simulation, changeover time

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Authors: Ria Ghosh, Soumendra Singh, Dipanjan Mukherjee, Susmita Mondal, Monojit Das, Uttam Pal, Aniruddha Adhikari, Aman Bhushan, Surajit Bose, Siddharth Sankar Bhattacharyya, Debasish Pal, Tanusri Saha-Dasgupta, Maitree Bhattacharyya, Debasis Bhattacharyya, Asim Kumar Mallick, Ranjan Das, Samir Kumar Pal

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Drug delivery to a target without adverse effects is one of the major criteria for clinical use. Herein, we have made an attempt to explore the delivery efficacy of SDS surfactant in a monomer and micellar stage during the delivery of the model drug, Toluidine Blue (TB) from the micellar cavity to DNA. Molecular recognition of pre-micellar SDS encapsulated TB with DNA occurs at a rate constant of k1 ~652 s 1. However, no significant release of encapsulated TB at micellar concentration was observed within the experimental time frame. This originated from the higher binding affinity of TB towards the nano-cavity of SDS at micellar concentration which does not allow the delivery of TB from the nano-cavity of SDS micelles to DNA. Thus, molecular recognition controls the extent of DNA recognition by TB which in turn modulates the rate of delivery of TB from SDS in a concentration-dependent manner.

Keywords: DNA, drug delivery, micelle, pre-micelle, SDS, toluidine blue

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Authors: Amna J. Ghith, Khaled Abu Zid, Khairia Youssef, Nasser Saad

Abstract:

Backgrounds: The multikinase and vascular endothelial growth factor (VEGF) receptor inhibitors interrupt the pathway by which angiogenesis becomes established and promulgated, resulting in the inadequate nourishment of metastatic disease. VEGFR-2 has been the principal target of anti-angiogenic therapies. We disclose the new thieno pyrimidines as inhibitors of VEGFR-2 designed by a molecular modeling approach with increased synergistic activity and decreased side effects. Purpose: 2-substituted thieno pyrimidines are designed and synthesized with anticipated anticancer activity based on its in silico molecular docking study that supports the initial pharmacophoric hypothesis with a same binding mode of interaction at the ATP-binding site of VEGFR-2 (PDB 2QU5) with high docking score. Methods: A series of compounds were designed using discovery studio 4.1/CDOCKER with a rational that mimic the pharmacophoric features present in the reported active compounds that targeted VEGFR-2. An in silico ADMET study was also performed to validate the bioavailability of the newly designed compounds. Results: The Compounds to be synthesized showed interaction energy comparable to or within the range of the benzimidazole inhibitor ligand when docked with VEGFR-2. ADMET study showed comparable results most of the compounds showed absorption within (95-99) zone varying according to different substitutions attached to thieno pyrimidine ring system. Conclusions: A series of 2-subsituted thienopyrimidines are to be synthesized with anticipated anticancer activity and according to docking study structure requirement for the design of VEGFR-2 inhibitors which can act as powerful anticancer agents.

Keywords: docking, discovery studio 4.1/CDOCKER, heterocycles based anticancer agents, 2-subsituted thienopyrimidines

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Authors: Sandrine Dourdain, Cesar Lopez, Tamir Sukhbaatar, Guilhem Arrachart, Stephane Pellet-Rostaing

Abstract:

A promising challenge in solvent extraction is to replace the conventional organic solvents, with ionic liquids (IL). Depending on the extraction systems, these new solvents show better efficiency than the conventional ones. Although some assumptions based on ions exchanges have been proposed in the literature, these properties are not predictable because the involved mechanisms are still poorly understood. It is well established that the mechanisms underlying solvent extraction processes are based not only on the molecular chelation of the extractant molecules but also on their ability to form supra-molecular aggregates due to their amphiphilic nature. It is therefore essential to evaluate how IL affects the aggregation properties of the extractant molecules. Our aim is to evaluate the influence of IL structure and polarity on solvent extraction mechanisms, by looking at the aggregation of the extractant molecules in IL. We compare extractant systems that are well characterized in common solvents and show thanks to SAXS and SANS measurements, that in the absence of IL ion exchange mechanisms, extraction properties are related to aggregation.

Keywords: solvent extraction in Ionic liquid, aggregation, Ionic liquids structure, SAXS, SANS

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Authors: Rabia Korkmaz Tan, Şebnem Bora

Abstract:

The major problem encountered when modeling complex systems with agent-based modeling and simulation techniques is the existence of large parameter spaces. A complex system model cannot be expected to reflect the whole of the real system, but by specifying the most appropriate parameters, the actual system can be represented by the model under certain conditions. When the studies conducted in recent years were reviewed, it has been observed that there are few studies for parameter tuning problem in agent based simulations, and these studies have focused on tuning parameters of a single model. In this study, an approach of parameter tuning is proposed by using metaheuristic algorithms such as Genetic Algorithm (GA), Particle Swarm Optimization (PSO), Artificial Bee Colonies (ABC), Firefly (FA) algorithms. With this hybrid structured study, the parameter tuning problems of the models in the different fields were solved. The new approach offered was tested in two different models, and its achievements in different problems were compared. The simulations and the results reveal that this proposed study is better than the existing parameter tuning studies.

Keywords: parameter tuning, agent based modeling and simulation, metaheuristic algorithms, complex systems

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Authors: Jatin Gupta, Bishakh Bhattacharya

Abstract:

With the aging process, many people start suffering from the problem of weak limbs resulting in mobility disorders and loss of sensory and motor function of limbs. Wearable robotic devices are viable solutions to help people suffering from these issues by augmenting their strength. These robotic devices, popularly known as exoskeletons aides user by providing external power and controlling the dynamics so as to achieve desired motion. Present work studies a simplified dynamic model of the human gait. A four link open chain kinematic model is developed to describe the dynamics of Single Support Phase (SSP) of the human gait cycle. The dynamic model is developed integrating mathematical models of the motion of inverted and triple pendulums. Stance leg is modeled as inverted pendulum having single degree of freedom and swing leg as triple pendulum having three degrees of freedom viz. thigh, knee, and ankle joints. The kinematic model is formulated using forward kinematics approach. Lagrangian approach is used to formulate governing dynamic equation of the model. For a system of nonlinear differential equations, numerical method is employed to obtain system response. Reference trajectory is generated using human body simulator, LifeMOD. For optimal mechanical design and controller design of exoskeleton system, it is imperative to study parameter sensitivity of the system. Six different parameters viz. thigh, shank, and foot masses and lengths are varied from 85% to 115% of the original value for the present work. It is observed that hip joint of swing leg is the most sensitive and ankle joint of swing leg is the least sensitive one. Changing link lengths causes more deviation in system response than link masses. Also, shank length and thigh mass are most sensitive parameters. Finally, the present study gives an insight on different factors that should be considered while designing a lower extremity exoskeleton.

Keywords: lower limb exoskeleton, multibody dynamics, energy based formulation, optimal design

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Authors: Mirza Ahsan Baig, Paul Evans

Abstract:

Due to the high demand for automobiles, manufacturers have to run their production lines non-stop for long periods. At such a scale, unplanned downtime could cost up to $50 billion annually. Improper training of new hires could lead to safety issues causing unplanned downtimes. The project developed a virtual reality simulation that could train personnel for key operations on an automobile manufacturing floor, reducing the risk of unplanned downtime while eliminating any disruption (due to training) on the assembly line. An automation firm sponsored it to explore the possibilities the likes of Jaguar and BMW are yet to achieve! The project was inspired by Bentley, the only company that succeeded in simulation training scenarios within virtual space. The project aims to inspire other significant firms to do the same. It was increasing employee safety, eliminating downtimes, and improving efficiency. The developed prototype uncovered various limitations within existing simulation providers and was able to simulate state-of-the-art training scenarios. It also explored the possibility of a multiuser interface and resolved complex issues such as lack of movement space within the training area.

Keywords: virtual reality, scenario training, limited movement, multiuser

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