Search results for: material chemistry modeling

Authors: Fawzi Srairi, Abderrahmane Dib

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Recently, the desire for a self-powered micro and nanodevices has attracted a great interest of using sustainable energy sources. Further, the ultimate goal of nanogenerator is to harvest energy from the ambient environment in which a self-powered device based on these generators is needed. With the development of nanogenerator-based circuits design and optimization, the building of new device simulator is necessary for the study and the synthesis of electromechanical parameters of this type of models. In the present article, both numerical modeling and optimization of piezoelectric nanogenerator based on zinc oxide have been carried out. They aim to improve the electromechanical performances, robustness, and synthesis process for nanogenerator. The proposed model has been developed for a systematic study of the nanowire morphology parameters in stretching mode. In addition, heuristic optimization technique, namely, particle swarm optimization has been implemented for an analytic modeling and an optimization of nanogenerator-based process in stretching mode. Moreover, the obtained results have been tested and compared with conventional model where a good agreement has been obtained for excitation mode. The developed nanogenerator model can be generalized, extended and integrated into simulators devices to study nanogenerator-based circuits.

Keywords: electrical potential, heuristic algorithms, numerical modeling, nanogenerator

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Authors: A. Mezzidi, H. Hamli Benzahar

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The present study evaluates the stress and stress intensity factor during the propagation of a crack at presence of a dislocation near of crack tip. The problem is formulated using a glass material having an equivalent elasticity modulus and a Poisson ratio. In this research work, the proposed material is a plate form with a main crack in one of these ends and a dislocation near this crack, subjected to tensile stresses according to the mode 1 opening. For each distance between the two cracks, we can determine these stresses. This study is treated by finite elements method by using the software (ABAQUS) rate. It is shown here in that obtained results agreed with those determined by other researchers

Keywords: crack, dislocation, finite element, glass

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Authors: Arnab Majumdar, Sanjoy Sadhukhan

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Although gun barrel steels are an important variety from defense view point, available literatures are very limited. In the present work, an IF grade Ni-Cr-Mo-V high strength low alloy steel is produced in Electric Earth Furnace-ESR Route. Ingot was hot forged to desired dimension with a reduction ratio of 70-75% followed by homogenization, hardening and tempering treatment. Sample chemistry, NMIR, macro and micro structural analyses were done. Mechanical properties which include tensile, impact, and fracture toughness were studied. Ultrasonic testing was done to identify internal flaws. The existing high strength low alloy Ni-Cr-Mo-V steel shows improved properties in modified processing route and heat treatment schedule in comparison to properties noted earlier for manufacturing of gun barrels. The improvement in properties seems to withstand higher explosive loads with the same amount of steel in gun barrel application.

Keywords: gun barrel steels, IF grade, chemistry, physical properties, thermal and mechanical processing, mechanical properties, ultrasonic testing

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Authors: Chady El Hachem, Pan Ye, Kamilia Abahri, Rachid Bennacer

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Considered as a building construction material, and regarding its environmental benefits, wood fiber insulation is the material of interest in this work. The definition of adequate elementary representative volume that guarantees reliable understanding of the hygrothermal macroscopic phenomena is very critical. At the microscopic scale, when subjected to hygric solicitations, fibers undergo local dimensionless variations. It is therefore necessary to master this behavior, which affects the global response of the material. This study consists of an experimental procedure using the non-destructive method, X-ray tomography, followed by morphological post-processing analysis using ImageJ software. A refine investigation took place in order to identify the representative elementary volume and the sufficient resolution for accurate structural analysis. The second part of this work was to evaluate the microscopic hygric behavior of the studied material. Many parameters were taken into consideration, like the evolution of the fiber diameters, distribution along the sorption cycle and the porosity, and the water content evolution. In addition, heat transfer simulations based on the energy equation resolution were achieved on the real structure. Further, the problematic of representative elementary volume was elaborated for such heterogeneous material. Moreover, the material’s porosity and its fibers’ thicknesses show very big correlation with the water content. These results provide the literature with very good understanding of wood fiber insulation’s behavior.

Keywords: hygric behavior, morphological characterization, wood fiber insulation material, x-ray tomography

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Authors: Jorge Gonzalez Camus, Valentin Keyantuo, Mahamadi Warma

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In this work, we obtain representation results for solutions of a time-fractional differential equation involving the discrete fractional Laplace operator in terms of generalized Wright functions. Such equations arise in the modeling of many physical systems, for example, chain processes in chemistry and radioactivity. The focus is on the linear problem of the simplified Moore - Gibson - Thompson equation, where the discrete fractional Laplacian and the Caputo fractional derivate of order on (0,2] are involved. As a particular case, we obtain the explicit solution for the discrete heat equation and discrete wave equation. Furthermore, we show the explicit solution for the equation involving the perturbed Laplacian by the identity operator. The main tool for obtaining the explicit solution are the Laplace and discrete Fourier transforms, and Stirling's formula. The methodology mainly is to apply both transforms in the equation, to find the inverse of each transform, and to prove that this solution is well defined, using Stirling´s formula.

Keywords: discrete fractional Laplacian, explicit representation of solutions, fractional heat and wave equations, fundamental

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Authors: Abeer Samy, Oliver C. Saavedra Valeriano, Abdelazim Negm

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The Blue Nile Basin is the most important tributary of the Nile River. Egypt and Sudan are almost dependent on water originated from the Blue Nile. This multi-dependency creates conflicts among the three countries Egypt, Sudan, and Ethiopia making the management of these conflicts as an international issue. Good assessment of the water resources of the Blue Nile is an important to help in managing such conflicts. Hydrological models are good tool for such assessment. This paper presents a critical review of the nature and variability of the climate and hydrology of the Blue Nile Basin as a first step of using hydrological modeling to assess the water resources of the Blue Nile. Many several attempts are done to develop basin-scale hydrological modeling on the Blue Nile. Lumped and semi distributed models used averages of meteorological inputs and watershed characteristics in hydrological simulation, to analyze runoff for flood control and water resource management. Distributed models include the temporal and spatial variability of catchment conditions and meteorological inputs to allow better representation of the hydrological process. The main challenge of all used models was to assess the water resources of the basin is the shortage of the data needed for models calibration and validation. It is recommended to use distributed model for their higher accuracy to cope with the great variability and complexity of the Blue Nile basin and to collect sufficient data to have more sophisticated and accurate hydrological modeling.

Keywords: Blue Nile Basin, climate change, hydrological modeling, watershed

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Authors: D. H. Park, Y. H. Tak, H. H. Kwon, G. J. Kwon, H. G. Kim

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This study focused on developing forging technology of a large-diameter cam ring gear from the small bar. The analyses of temperature variation and deformation behavior of the material are important to obtain the optimal forging products. The hot compression test was carried out to know formability at high temperature. In order to define the optimum forging conditions including material temperature, strain and forging load, the finite element method was used to simulate the forging process of cam ring gear parts. Test results were in good agreement with the simulations. An existing cam ring gear is presented the chips generated by cutting the rod material and the durability issues, but this would be to develop a large-diameter cam ring gear forging parts for truck in order to solve the durability problem and the material waste.

Keywords: forging technology, cam ring, gear, truck, small bar

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Authors: Marina Franulovic, Robert Basan, Bozidar Krizan

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Constitutive modelling of material behaviour is becoming increasingly important in prediction of possible failures in highly loaded engineering components, and consequently, optimization of their design. In order to account for large number of phenomena that occur in the material during operation, such as kinematic hardening effect in low cycle fatigue behaviour of steels, complex nonlinear material models are used ever more frequently, despite of the complexity of determination of their parameters. As a method for the determination of these parameters, genetic algorithm is good choice because of its capability to provide very good approximation of the solution in systems with large number of unknown variables. For the application of genetic algorithm to parameter identification, inverse analysis must be primarily defined. It is used as a tool to fine-tune calculated stress-strain values with experimental ones. In order to choose proper objective function for inverse analysis among already existent and newly developed functions, the research is performed to investigate its influence on material behaviour modelling.

Keywords: genetic algorithm, kinematic hardening, material model, objective function

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Authors: Esther Yemisi Akinjiola

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Mathematics has been regarded as the backbone of science and technological development, without which no nation can achieve any sustainable growth and development. Mathematics is a useful tool to simplify science by quantification of phenomena; hence physics and chemistry cannot be done without Calculus and Statistics. Mathematics is used in physical science to calculate the measurement of objects and their characteristics, as well as to show the relationship between different functions and properties. Mathematics is the building block for everything in our daily lives, including the use of mobile devices, architecture design, ancient arts, engineering sports, and. among others. Therefore the study of Mathematics is made compulsory at primary, basic, and secondary school levels. Thus, this paper discusses the concepts of Mathematics, science, and their relationships. Also, it discusses Mathematics contents needed to study science-oriented courses such as physics education, chemistry education, and biology education in the tertiary institution. The paper concluded that without adequate knowledge of Mathematics, it will be difficult, if not impossible, for science education students to cope in their field of study.

Keywords: mathematical knowledge, prerequisite, science education, tertiary institution

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Authors: M. Fathi, Z. Farhaninejad, M. Shahedi, M. Sadeghi

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Drying is one of the oldest preservation methods for food and agriculture products. Appropriate control of operation can be obtained by modeling. Limitation of continues models for complex boundary condition and non-regular geometries leading to appearance of discrete novel methods such as cellular automata, which provides a platform for obtaining fast predictions by rule-based mathematics. In this research a one D dimensional CA was used for simulating thin layer drying of banana. Banana slices were dried with a convectional air dryer and experimental data were recorded for validating of final model. The model was programmed by MATLAB, run for 70000 iterations and von-Neumann neighborhood. The validation results showed a good accordance between experimental and predicted data (R=0.99). Cellular automata are capable to reproduce the expected pattern of drying and have a powerful potential for solving physical problems with reasonable accuracy and low calculating resources.

Keywords: banana, cellular automata, drying, modeling

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Authors: Michael Sun

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During the height of the COVID-19 pandemic in Canada, protests and blockades erupted following the federal government's mandate on January 15, 2022, which required all Canadian cross-border truckers to be vaccinated against COVID-19. It was a uniquely large social movement, and this paper argues that it was so significant due to its use of material rhetoric, the rhetoric of confrontation and discourse. This paper first analyzed the Freedom Convoy’s different acts and choices as direct examples of the use of each form of rhetoric. It ends by concluding that material rhetoric was used to gain early attention and public interest. The rhetoric of confrontation gave the movement its form, substance and identity while also pressuring the government and generating more attention, making it unignorable. Lastly, discourse played a crucial role in maintaining unity, empowerment, and inspiration among the protesters during a time when differing motives evolved due to external influences.

Keywords: rhetoric, social movement, confrontational rhetoric, material rhetoric, discourse

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Authors: Leal Leonardo, Pires Carlos Augusto de Moraes, Casiraghi Magela

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In this work were realized the modeling and simulation of the catalytic reformer process, of ample form, considering all the equipment that influence the operation performance. Considered it a semi-regenerative reformer, with four reactors in series intercalated with four furnaces, two heat exchanges, one product separator and one recycle compressor. A simplified reactional system was considered, involving only ten chemical compounds related through five reactions. The considered process was the applied to aromatics production (benzene, toluene, and xylene). The models developed to diverse equipment were interconnecting in a simulator that consists of a computer program elaborate in FORTRAN 77. The simulation of the global model representative of reformer unity achieved results that are compatibles with the literature ones. It was then possible to study the effects of operational variables in the products concentration and in the performance of the unity equipment.

Keywords: catalytic reforming, modeling, simulation, petrochemical engineering

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Authors: Vassiliki Drosou, Theoni Oikonomou

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EU-SOLARIS will form a new legal entity to explore and implement improved rules and procedures for Research Infrastructures (RI) for Concentrated Solar Thermal (CST) and solar chemistry technologies, in order to optimize RI development and R&D coordination. It is expected to be the first of its kind, where industrial needs and private funding will play a significant role. The success of EU-SOLARIS initiative will be the establishment of a new governance body, aided by sustainable financial models. EU-SOLARIS is expected to be an important tool, which will provide the most complete, high quality scientific infrastructure portfolio at international level and to facilitate researchers' access to highly specialised research infrastructure through a single access point. This will be accomplished by linking scientific communities, industry and universities involved in the CST sector. The access to be offered by EU-SOLARIS will guarantee the direct contact of experienced scientists with newcomers and interested students. The set of RIs participating in EU-SOLARIS will offer access to state of the art infrastructures, high-quality services, and will enable users to conduct high quality research. Access to these facilities will contribute to the enhancement of the European research area by: -Opening installations to European and non-European scientists, coming from both academia and industry, thus improving co-operation. -Improving scientific critical mass in domains where knowledge is now widely dispersed. -Generating strong Europe-wide R&D project consortia, increasing the competitiveness of each member alone. EU-SOLARIS will be created in the framework of a European project, co-funded by the 7th Framework Programme of the European Union –whose initiative is to foster, contribute and promote the scientific and technological development of the CST and solar chemistry technologies. Primary objective of EU-SOLARIS is to contribute to the improvement of the state of the art of these technologies with the aim of preserving and reinforcing the European leadership in this field, in which EU-SOLARIS is expected to be a valuable instrument. EU-SOLARIS scope, activities, objectives, current status and vision will be given in the article. Moreover, the rules, processes and criteria regulating the access to the research infrastructures included in EU-SOLARIS will be presented.

Keywords: concentrated solar thermal (CST) technology, renewable energy sources, research infrastructures, solar chemistry

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Authors: M. Belhadj Lachachi, Tayeb Benabdallah, M. Hadj Youcef, Jason M. Lynama

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The application of inorganic chemistry to catalysis and environmental chemistry is a rapidly developing field, and novel catalytic metal complexes are now having an impact on the industrial development practice. Advances in organometallic chemistry are crucial for improving the design of compounds to reduce toxic side effects and understand their mechanisms of action. The reaction of platinum(II) organometallic complexes with bidentate Schiff bases derived from 2-Hydroxynaphtalydeneaniline have been carried out. It concerns N,N’-naphtalidene para-nitroaniline (1-a), the, the N,N’-naphtalidene para-ethoxyaniline (1-b), the N,N’-naphtalideneaniline (1-c), the N,N’-naphtalidene para-chloroaniline (1-d) and the N,N’-naphtalidene para-methoxyaniline (1-e). The ligands were fully characterized by I.R., elemental analysis, 1H-NMR, 13C-NMR, ESI Mass Spectrometry and X-Ray Diffraction. The resulting metal complexes were obtained as a cationic species, through a simple substitution reaction, leading to two geometric isomers [1, 2], and characterized by IR, 1H-NMR, 13C-NMR, LIFDI Mass Spectrometry and supported by Elemental Analysis and X-Ray diffraction. Furthermore, a bimetallic platinum complex was prepared from the same ligands and dichloro(1,5-cyclooctadiene)platinum and characterized by X-Ray diffraction [3]The catalytic properties of the prepared platinum complexes in the hydrogenative and dehydrogenative silylation of styrene were investigated, and reaction kinetics conversion to products was determined by 1H-NMR and confirmed by GC-MS. This presentation will detail a comparison of the catalytic activity of five platinum organometallic complexes bearing different Schiff base ligands in the hydrosilylation of styrene, varying the experimental conditions of temperature, nature of the complex and the loading of the catalyst.

Keywords: catalysis, hydrosilylation, organometallic, schiff base

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Authors: Joseph E. Estevez, Mahdi Ghazizadeh, James G. Ryan, Ajit D. Kelkar

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Radiation shielding is an obstacle in long duration space exploration. Boron Nitride Nanotubes (BNNTs) have attracted attention as an additive to radiation shielding material due to B10’s large neutron capture cross section. The B10 has an effective neutron capture cross section suitable for low energy neutrons ranging from 10-5 to 104 eV and hydrogen is effective at slowing down high energy neutrons. Hydrogenated BNNTs are potentially an ideal nanofiller for radiation shielding composites. We use Molecular Dynamics (MD) Simulation via Material Studios Accelrys 6.0 to model the Young’s Modulus of Hydrogenated BNNTs. An extrapolation technique was employed to determine the Young’s Modulus due to the deformation of the nanostructure at its theoretical density. A linear regression was used to extrapolate the data to the theoretical density of 2.62g/cm3. Simulation data shows that the hydrogenated BNNTs will experience a 11% decrease in the Young’s Modulus for (6,6) BNNTs and 8.5% decrease for (8,8) BNNTs compared to non-hydrogenated BNNT’s. Hydrogenated BNNTs are a viable option as a nanofiller for radiation shielding nanocomposite materials for long range and long duration space exploration.

Keywords: boron nitride nanotube, radiation shielding, young modulus, atomistic modeling

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Authors: M. A. Lahmer, K. Guergouri

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The ferromagnetic properties of carbon-doped ZnO (ZnO:CO) and hydrogenated carbon-doped ZnO (ZnO:CO+H) are investigated using the density functional tight binding (DFTB) method. Our results reveal that CO-doped ZnO is a ferromagnetic material with a magnetic moment of 1.3 μB per carbon atom. The presence of hydrogen in the material in the form of CO-H complex decreases the total magnetism of the material without suppressing ferromagnetism. However, the system in this case becomes quickly antiferromagnetic when the C-C separation distance was increased.

Keywords: ZnO, carbon, hydrogen, ferromagnetism, density functional tight binding

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Authors: B. S.Akhmetov, S. T. Akhmetova, D. N. Nadeyev, V. Yu. Yegorov, V. V. Smogoonov

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Estimated probabilities of errors of the first and second kind for nonideal biometrics-neural transducers 256 outputs, the construction of nomograms based error probability of 'own' and 'alien' from the mathematical expectation and standard deviation of the normalized measures Hamming.

Keywords: modeling, errors, probability, biometrics, neural network, authentication

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Authors: Xiaoqin Wang, Li Yin

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Background and purpose: In many practices, one estimates causal effects arising from a complex stochastic process, where a sequence of treatments are assigned to influence a certain outcome of interest, and there exist time-dependent covariates between treatments. When covariates are plentiful and/or continuous, statistical modeling is needed to reduce the huge dimensionality of the problem and allow for the estimation of causal effects. Recently, Wang and Yin (Annals of statistics, 2020) derived a new general formula, which expresses these causal effects in terms of the point effects of treatments in single-point causal inference. As a result, it is possible to conduct the modeling via point effects. The purpose of the work is to study the modeling of these causal effects via point effects. Challenges and solutions: The time-dependent covariates often have influences from earlier treatments as well as on subsequent treatments. Consequently, the standard parameters – i.e., the mean of the outcome given all treatments and covariates-- are essentially all different (null paradox). Furthermore, the dimension of the parameters is huge (curse of dimensionality). Therefore, it can be difficult to conduct the modeling in terms of standard parameters. Instead of standard parameters, we have use point effects of treatments to develop likelihood-based parametric approach to the modeling of these causal effects and are able to model the causal effects of a sequence of treatments by modeling a small number of point effects of individual treatment Achievements: We are able to conduct the modeling of the causal effects from a sequence of treatments in the familiar framework of single-point causal inference. The simulation shows that our method achieves not only an unbiased estimate for the causal effect but also the nominal level of type I error and a low level of type II error for the hypothesis testing. We have applied this method to a longitudinal study of COVID-19 mortality among Scandinavian countries and found that the Swedish approach performed far worse than the other countries' approach for COVID-19 mortality and the poor performance was largely due to its early measure during the initial period of the pandemic.

Keywords: causal effect, point effect, statistical modelling, sequential causal inference

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Authors: S. Akridiss, E. El Tabach, K. Chetehouna, N. Gascoin, M. S. Kadiri

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Transpiration cooling combined to regenerative cooling is a technique that could be used to cool the porous walls of the future ramjet combustion chambers; it consists of using fuel that will flow through the pores of the porous material consisting of the chamber walls, as coolant. However, at high temperature, the fuel is pyrolysed and generates solid coke particles inside the porous materials. This phenomenon can lead to a significant decrease of the material permeability and can affect the efficiency of the cooling system. In order to better understand this phenomenon, an experimental laboratory study was undertaken to determine the transport and deposition of particles in a sintered porous material subjected to steady state flow. The test bench composed of a high-pressure autoclave is used to study the transport of different particle size (35

Keywords: experimental study, permeability, porous material, suspended particles

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Authors: Haslinda Nahazanan, Afshin Asadi, Zainuddin Md. Yusoff, Nik Nor Syahariati Nik Daud

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Mudrocks is considered as a problematic material due to their unexpected behaviour specifically when they are contacting with water or being exposed to the atmosphere. Many instability problems of cutting slopes were found lying on high slaking mudrocks. It has become one of the major concerns to geotechnical engineer as mudrocks cover up to 50% of sedimentary rocks in the geologic records. Mudrocks display properties between soils and rocks which can be very hard to understand. Therefore, this paper aims to review the definition, mineralogy, geo-chemistry, classification and engineering properties of mudrocks. As water has become one of the major factors that will rapidly change the behaviour of mudrocks, a review on the shear strength of mudrocks in Derbyshire has been made using a fully automated hydraulic stress path testing system under three states: dry, short-term inundated and long-term inundated. It can be seen that the strength of mudrocks has deteriorated as it condition changed from dry to short-term inundated and finally to long-term inundated.

Keywords: mudrocks, sedimentary rocks, inundation, shear strength

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Authors: Choo Fatt Foo

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The Five Aggregates is core to Buddhism teaching. According to Buddhism, human beings and all sentient beings are made up of nothing but the Five Aggregates. If that is the case, the Five Aggregates must be found in all natural sciences. So far, there has not been any systematic connection between the Five Aggregates and natural sciences. This study aims at identifying traces of the Five Aggregates in various levels of natural sciences and pointing possible directions for future research. The following areas are briefly explored to identify the connection with the Five Aggregates: physics, chemistry, organic chemistry, DNA, cell, and human body and brain. Traces of the Five Aggregates should be found in each level of this hierarchy of natural sciences for human and sentient beings to be said to be made up of the Five Aggregates. This study proposes a hierarchical structure of nature cutting every level with the Five Aggregates and the Four Great Elements as its basis. The structure proposed by this study would revolutionize how we look at nature. Hopefully, better understanding of sciences in this manner will steer the application of scientific methods and technology towards a brighter future with compassion and tolerance.

Keywords: the five aggregates, Buddhism, four great elements, physics, calabi-yau manifold

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Authors: Maryam Safrai, Tewfik Mahdi

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This article presents the stochastic modeling of the Richelieu River flood in Quebec, Canada, occurred in the spring of 2011. With the aid of the one-dimensional Watershed Modeling System (WMS (v.10.1) and HEC-RAS (v.4.1) as a flood simulator, the delineation of the probabilistic flooded areas was considered. Based on the Monte Carlo method, WMS (v.10.1) delineated the probabilistic flooded areas with corresponding occurrence percentages. Furthermore, results of this one-dimensional model were compared with the results of two-dimensional model (SRH-2D) for the evaluation of efficiency and precision of each applied model. Based on this comparison, computational process in two-dimensional model is longer and more complicated versus brief one-dimensional one. Although, two-dimensional models are more accurate than one-dimensional method, but according to existing modellers, delineation of probabilistic flooded areas based on Monte Carlo method is achievable via one-dimensional modeler. The applied software in this case study greatly responded to verify the research objectives. As a result, flood risk maps of the Richelieu River with the two applied models (1d, 2d) could elucidate the flood risk factors in hydrological, hydraulic, and managerial terms.

Keywords: flood modeling, HEC-RAS, model comparison, Monte Carlo simulation, probabilistic flooded area, SRH-2D, WMS

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Authors: Neslihan Sahin Celik, Ali Eraslan

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As a result of PISA (Program for International Student Assessments) survey that tests how well students can apply the knowledge and skills they have learned at school to real-life challenges, the new and redesigned mathematics education programs in many countries emphasize the necessity for the students to face complex and multifaceted problem situations and gain experience in this sense allowing them to develop new skills and mathematical thinking to prepare them for their future life after school. At this point, mathematical models and modeling approaches can be utilized in the analysis of complex problems which represent real-life situations in which students can actively participate. In particular, model eliciting activities that bring about situations which allow the students to create solutions to problems and which involve mathematical modeling must be used right from primary school years, allowing them to face such complex, real-life situations from early childhood period. A qualitative study was conducted in a university foundation primary school in the city center of a big province in 2013-2014 academic years. The participants were 4th grade students in a primary school. After a four-week preliminary study applied to a fourth-grade classroom, three students included in the focus group were selected using criterion sampling technique. A focus group of three students was videotaped as they worked on the Crime Problem. The conversation of the group was transcribed, examined with students’ written work and then analyzed through the lens of Blum and Ferri’s modeling processing cycle. The results showed that primary fourth-grade students can successfully work with model eliciting problem while they encounter some difficulties in the modeling processes. In particular, they developed new ideas based on different assumptions, identified the patterns among variables and established a variety of models. On the other hand, they had trouble focusing on problems and occasionally had breaks in the process.

Keywords: primary school, modeling, mathematical modeling, crime problem

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Authors: Sara Atibi, Azzeddine Atibi, Salim Ahmed, Khadija El Kababi

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The concept of chemical bonding is fundamental in chemistry education, ubiquitous in school curricula, and essential to numerous topics in the field. Mastery of this concept enables students to predict and explain the physical and chemical properties of substances. However, chemical bonding is often regarded as one of the most complex concepts for secondary and higher education students to comprehend, due to the underlying complex theory and the use of abstract models. Teachers also encounter significant challenges in conveying this concept effectively. This study aims to identify the difficulties and alternative conceptions faced by Moroccan secondary school students in learning about chemical bonding, as well as the pedagogical strategies employed by teachers to overcome these obstacles. A survey was conducted involving 150 Moroccan secondary school physical science teachers, using a structured questionnaire comprising closed, open-ended, and multiple-choice questions. The results reveal frequent student misconceptions, such as the octet rule, molecular geometry, and molecular polarity. Contributing factors to these misconceptions include the abstract nature of the concepts, the use of models, and teachers' difficulties in explaining certain aspects of chemical bonding. The study proposes improvements for teaching chemical bonding, such as integrating information and communication technologies (ICT), diversifying pedagogical tools, and considering students' pre-existing conceptions. These recommendations aim to assist teachers, curriculum developers, and textbook authors in making chemistry more accessible and in addressing students' misconceptions.

Keywords: chemical bonding, alternative conceptions, chemistry education, pedagogical strategies

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Authors: Ujjawal Kumar Bhagat, Kamaluddin, Rama Krishna Peddinti

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The Huisgen’s 1,3-dipolar [3+2] cycloaddition of organic azides and alkynes often give the mixtures of both the regioisomers 1,4- and 1,5- disubstituted 1,2,3-triazoles. Later, in presence of metal salts (click chemistry) such as copper(I)-catalyzed azide-alkyne cycloaddition (CuAAC) was used for the synthesis of 1,4-disubstituted 1,2,3-triazoles as a sole products regioselectively. Also, the ‘click reactions’ of Ruthenium-catalyzed azides-alkynes cycloaddition (RuAAC) is used for the synthesis of 1,5-disubstituted 1,2,3-triazoles as a single isomer. The synthesis of 1,4- and 1.5-disubstituted 1,2,3-triazoles has become the gold standard of ‘click chemistry’ due to its reliability, specificity, and biocompatibility. The 1,4- and 1,5-disubstituted 1,2,3-triazoles have emerged as one of the most powerful entities in the varieties of biological properties like antibacterial, antitubercular, antitumor, antifungal and antiprotozoal activities. Some of the 1,4,5-trisubstituted 1,2,3-triazoles exhibit Hsp90 inhibiting properties. The 1,4-disubstituted 1,2,3-triazoles also play a big role in the area of material sciences. The triazole-derived oligomeric, polymeric structures are the potential materials for the preparation of organic optoelectronics, silicon elastomers and unimolecular block copolymers. By the virtue of hydrogen bonding and dipole interactions, the 1,2,3-triazole moiety readily associates with the biological targets. Since, the 4-aryl-1H-1,2,3-triazoles are stable entities, they are chemically robust and very less reactive. In this regard, the addition of 4-aryl-1H-1,2,3-triazoles as nucleophiles to α,β-unsaturated carbonyls and nucleophilic substitution with the epoxides constitutes a powerful and challenging synthetic approach for the generation of disubstituted 1,2,3-triazoles. Herein, we have developed aza-Michael addition of 4-aryl-1H-1,2,3-triazoles to 2-cycloalken-1-ones in the presence of an organic base (DABCO) in acetonotrile solvent leading to the formation of disubstituted 1,2,3-triazoles. The reaction provides 1,4-disubstituted triazoles, 3-(4-aryl-1H-1,2,3-triazol-1-yl)cycloalkanones in major amount along with 1,5-disubstituted 1,2,3-triazoles, minor regioisomers with excellent combined chemical yields (upto99%). The nucleophilic behavior of 4-aryl-1H-1,2,3-triazoles was also tested in the ring opening of meso-epoxides in the presence of organic bases (DABCO/Et3N) in acetonotrile solvent furnishing the two regioisomers1,4- and 1,5-disubstituted 1,2,3-triazoles. Thus, the novelty of this methodology is synthesis of diversified disubstituted 1,2,3-triazoles under metal free condition.The results will be presented in detail.

Keywords: aza-Michael addition, cycloalkenones, epoxides, triazoles

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Authors: Ihab Elaff

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Simulating the heart’s electrical stimulation is essential in modeling and evaluating the electrophysiology behavior of the heart. For achieving that, there are two structures in concern: the ventricles’ Myocardium, and the ventricles’ Conduction Network. Ventricles’ Myocardium has been modeled as anisotropic material from Diffusion Tensor Imaging (DTI) scan, and the Conduction Network has been extracted from DTI as a case-based structure based on the biological properties of the heart tissues and the working methodology of the Magnetic Resonance Imaging (MRI) scanner. Results of the produced activation were much similar to real measurements of the reference model that was presented in the literature.

Keywords: diffusion tensor, DTI, heart, conduction network, excitation propagation

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Authors: Nicolas Bigot, M'hamed Boutaous, Nahiene Hamila, Shihe Xin

Abstract:

Composite materials with polymer matrices are widely used in most industrial areas, particularly in aeronautical and automotive ones. Thanks to the development of a high-performance thermoplastic semicrystalline polymer matrix, those materials exhibit more and more efficient properties. The polymer matrix in composite materials can manifest a specific crystalline structure characteristic of crystallization in a fibrous medium. In order to guarantee a good mechanical behavior of structures and to optimize their performances, it is necessary to define realistic mechanical constitutive laws of such materials considering their physical structure. The interaction between fibers and matrix is a key factor in the mechanical behavior of composite materials. Transcrystallization phenomena which develops in the matrix around the fibers constitute the interphase which greatly affects and governs the nature of the fiber-matrix interaction. Hence, it becomes fundamental to quantify its impact on the thermo-mechanical behavior of composites material in relationship with processing conditions. In this work, we propose a numerical model coupling the thermal and crystallization kinetics in long fiber-based composite materials, considering both the spherulitic and transcrystalline types of the induced structures. After validation of the model with comparison to results from the literature and noticing a good correlation, a parametric study has been led on the effects of the thermal kinetics, the fibers volume fractions, the deformation, and the pressure on the crystallization rate in the material, under processing conditions. The ratio of the transcrystallinity is highlighted and analyzed with regard to the thermal kinetics and gradients in the material. Experimental results on the process are foreseen and pave the way to establish a mechanical constitutive law describing, with the introduction of the role on the crystallization rates and types on the thermo-mechanical behavior of composites materials.

Keywords: composite materials, crystallization, heat transfer, modeling, transcrystallization

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Authors: Melanie Macgregor-Ramiasa, Isabel Hopp, Patricia Murray, Krasimir Vasilev

Abstract:

Stem cells based therapies are one of the greatest promises of new-age medicine due to their potential to help curing most dreaded conditions such as cancer, diabetes and even auto-immune disease. However, establishing suitable in vitro culture materials allowing to control the fate of stem cells remain a challenge. Amongst the factor influencing stem cell behavior, substrate chemistry and nanotopogaphy are particularly critical. In this work, we used plasma assisted surface modification methods to produce model substrates with tailored nanotopography and controlled chemistry. Three different sizes of gold nanoparticles were bound to amine rich plasma polymer layers to produce homogeneous and gradient surface nanotopographies. The outer chemistry of the substrate was kept constant for all substrates by depositing a thin layer of our patented biocompatible polyoxazoline plasma polymer on top of the nanofeatures. For the first time, protein adsorption and stem cell behaviour (mouse kidney stem cells and mesenchymal stem cells) were evaluated on nanorough plasma deposited polyoxazoline thin films. Compared to other nitrogen rich coatings, polyoxazoline plasma polymer supports the covalent binding of proteins. Moderate surface nanoroughness, in both size and density, triggers cell proliferation. In association with polyoxazoline coating, cell proliferation is further enhanced on nanorough substrates. Results are discussed in term of substrates wetting properties. These findings provide valuable insights on the mechanisms governing the interactions between stem cells and their growth support.

Keywords: nanotopography, stem cells, differentiation, plasma polymer, oxazoline, gold nanoparticles

Procedia PDF Downloads 285

Authors: David F. Nettleton, Christian Wasiak, Jonas Dorissen, David Gillen, Alexandr Tretyak, Elodie Bugnicourt, Alejandro Rosales

Abstract:

In this work, preliminary results are given for the modeling and calibration of two inline processes, pultrusion, and laser ablation, using machine learning techniques. The end product of the processes is the core of a medical guidewire, manufactured to comply with a user specification of diameter and flexibility. An ensemble approach is followed which requires training several models. Two state of the art machine learning algorithms are benchmarked: Kernel Recursive Least Squares (KRLS) and Support Vector Regression (SVR). The final objective is to build a precise digital model of the pultrusion and laser ablation process in order to calibrate the resulting diameter and flexibility of a medical guidewire, which is the end product while taking into account the friction on the forming die. The result is an ensemble of models, whose output is within a strict required tolerance and which covers the required range of diameter and flexibility of the guidewire end product. The modeling and automatic calibration of complex in-line industrial processes is a key aspect of the Industry 4.0 movement for cyber-physical systems.

Keywords: calibration, data modeling, industrial processes, machine learning

Procedia PDF Downloads 306

Authors: Alvaro Jose Cordova, Hsuan Teh Hu

Abstract:

The use of concrete masonry constructions in developing countries has become very frequent, especially for domestic purpose. Most of them with asymmetric wall configurations in plan resulting in significant torsional actions when subjected to seismic loads. The study consisted on the finding of a material model for hollow unreinforced concrete masonry and a validation with experimental data found in literature. Numerical simulations were performed to 20 buildings with variations in wall distributions and heights. Results were analyzed by inspection and with a non-linear static method. The findings revealed that eccentricities as well as structure rigidities have a strong influence on the overall response of concrete masonry buildings. In addition, slab rotations depicted more accurate information about the torsional behavior than maximum versus average displacement ratios. The failure modes in low buildings were characterized by high tensile strains in the first floor. Whereas in tall buildings these strains were lowered significantly by higher compression stresses due to a higher self-weight. These tall buildings developed multiple plastic hinges along the height. Finally, the non-linear static analysis exposed a brittle response for all masonry assemblies. This type of behavior is undesired in any construction and the need for a material model for reinforced masonry is pointed out.

Keywords: concrete damaged plasticity, concrete masonry, macro-modeling, nonlinear static analysis, torsional capacity

Procedia PDF Downloads 300