Search results for: transition metal nitride materials
3835 Catalytic Pyrolysis of Sewage Sludge for Upgrading Bio-Oil Quality Using Sludge-Based Activated Char as an Alternative to HZSM5
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Due to the concerns about the depletion of fossil fuel sources and the deteriorating environment, the attempt to investigate the production of renewable energy will play a crucial role as a potential to alleviate the dependency on mineral fuels. One particular area of interest is the generation of bio-oil through sewage sludge (SS) pyrolysis. SS can be a potential candidate in contrast to other types of biomasses due to its availability and low cost. However, the presence of high molecular weight hydrocarbons and oxygenated compounds in the SS bio-oil hinders some of its fuel applications. In this context, catalytic pyrolysis is another attainable route to upgrade bio-oil quality. Among different catalysts (i.e., zeolites) studied for SS pyrolysis, activated chars (AC) are eco-friendly alternatives. The beneficial features of AC derived from SS comprise the comparatively large surface area, porosity, enriched surface functional groups, and presence of a high amount of metal species that can improve the catalytic activity. Hence, a sludge-based AC catalyst was fabricated in a single-step pyrolysis reaction with NaOH as the activation agent and was compared with HZSM5 zeolite in this study. The thermal decomposition and kinetics were invested via thermogravimetric analysis (TGA) for guidance and control of pyrolysis and catalytic pyrolysis and the design of the pyrolysis setup. The results indicated that the pyrolysis and catalytic pyrolysis contains four obvious stages, and the main decomposition reaction occurred in the range of 200-600°C. The Coats-Redfern method was applied in the 2nd and 3rd devolatilization stages to estimate the reaction order and activation energy (E) from the mass loss data. The average activation energy (Em) values for the reaction orders n = 1, 2, and 3 were in the range of 6.67-20.37 kJ for SS; 1.51-6.87 kJ for HZSM5; and 2.29-9.17 kJ for AC, respectively. According to the results, AC and HZSM5 both were able to improve the reaction rate of SS pyrolysis by abridging the Em value. Moreover, to generate and examine the effect of the catalysts on the quality of bio-oil, a fixed-bed pyrolysis system was designed and implemented. The composition analysis of the produced bio-oil was carried out via gas chromatography/mass spectrometry (GC/MS). The selected SS to catalyst ratios were 1:1, 2:1, and 4:1. The optimum ratio in terms of cracking the long-chain hydrocarbons and removing oxygen-containing compounds was 1:1 for both catalysts. The upgraded bio-oils with AC and HZSM5 were in the total range of C4-C17, with around 72% in the range of C4-C9. The bio-oil from pyrolysis of SS contained 49.27% oxygenated compounds, while with the presence of AC and HZSM5 dropped to 13.02% and 7.3%, respectively. Meanwhile, the generation of benzene, toluene, and xylene (BTX) compounds was significantly improved in the catalytic process. Furthermore, the fabricated AC catalyst was characterized by BET, SEM-EDX, FT-IR, and TGA techniques. Overall, this research demonstrated AC is an efficient catalyst in the pyrolysis of SS and can be used as a cost-competitive catalyst in contrast to HZSM5.Keywords: catalytic pyrolysis, sewage sludge, activated char, HZSM5, bio-oil
Procedia PDF Downloads 1823834 Fatigue Behavior of Dissimilar Welded Monel400 and SS316 by Friction Stir Welding
Authors: Aboozar Aghaei, Kamran Dehghani
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In the present work, the dissimilar Monel400 and SS316 were joined by friction stir welding (FSW). The applied rotating speed was 400 rpm, whereas the traverse speed varied between 50 and 150 mm/min. At a constant rotating speed, the sound welds were obtained at the welding speeds of 50 and 100 mm/min. However, a groove-like defect was formed when the welding speed exceeded 100 mm/min. The mechanical properties of the joints were evaluated using tensile and fatigue tests. The fatigue strength of dissimilar FSWed specimens was higher than that of both Monel400 and SS316. To study the failure behavior of FSWed specimens, the fracture surfaces were analyzed using a scanning electron microscope (SEM). The failure analysis indicates that different mechanisms may contribute to the fracture of welds. This was attributed to the dissimilar characteristics of dissimilar materials exhibiting different failure behaviors.Keywords: frictions stir welding, stainless steel, Monel400, mechanical properties
Procedia PDF Downloads 903833 Influence of Building Orientation and Post Processing Materials on Mechanical Properties of 3D-Printed Parts
Authors: Raf E. Ul Shougat, Ezazul Haque Sabuz, G. M. Najmul Quader, Monon Mahboob
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Since there are lots of ways for building and post processing of parts or models in 3D printing technology, the main objective of this research is to provide an understanding how mechanical characteristics of 3D printed parts get changed for different building orientations and infiltrates. Tensile, compressive, flexure, and hardness test were performed for the analysis of mechanical properties of those models. Specimens were designed in CAD software, printed on Z-printer 450 with five different build orientations and post processed with four different infiltrates. Results show that with the change of infiltrates or orientations each of the above mechanical property changes and for each infiltrate the highest tensile strength, flexural strength, and hardness are found for such orientation where there is the lowest number of layers while printing.Keywords: 3D printing, building orientations, infiltrates, mechanical characteristics, number of layers
Procedia PDF Downloads 2803832 Regularized Euler Equations for Incompressible Two-Phase Flow Simulations
Authors: Teng Li, Kamran Mohseni
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This paper presents an inviscid regularization technique for the incompressible two-phase flow simulations. This technique is known as observable method due to the understanding of observability that any feature smaller than the actual resolution (physical or numerical), i.e., the size of wire in hotwire anemometry or the grid size in numerical simulations, is not able to be captured or observed. Differ from most regularization techniques that applies on the numerical discretization, the observable method is employed at PDE level during the derivation of equations. Difficulties in the simulation and analysis of realistic fluid flow often result from discontinuities (or near-discontinuities) in the calculated fluid properties or state. Accurately capturing these discontinuities is especially crucial when simulating flows involving shocks, turbulence or sharp interfaces. Over the past several years, the properties of this new regularization technique have been investigated that show the capability of simultaneously regularizing shocks and turbulence. The observable method has been performed on the direct numerical simulations of shocks and turbulence where the discontinuities are successfully regularized and flow features are well captured. In the current paper, the observable method will be extended to two-phase interfacial flows. Multiphase flows share the similar features with shocks and turbulence that is the nonlinear irregularity caused by the nonlinear terms in the governing equations, namely, Euler equations. In the direct numerical simulation of two-phase flows, the interfaces are usually treated as the smooth transition of the properties from one fluid phase to the other. However, in high Reynolds number or low viscosity flows, the nonlinear terms will generate smaller scales which will sharpen the interface, causing discontinuities. Many numerical methods for two-phase flows fail at high Reynolds number case while some others depend on the numerical diffusion from spatial discretization. The observable method regularizes this nonlinear mechanism by filtering the convective terms and this process is inviscid. The filtering effect is controlled by an observable scale which is usually about a grid length. Single rising bubble and Rayleigh-Taylor instability are studied, in particular, to examine the performance of the observable method. A pseudo-spectral method is used for spatial discretization which will not introduce numerical diffusion, and a Total Variation Diminishing (TVD) Runge Kutta method is applied for time integration. The observable incompressible Euler equations are solved for these two problems. In rising bubble problem, the terminal velocity and shape of the bubble are particularly examined and compared with experiments and other numerical results. In the Rayleigh-Taylor instability, the shape of the interface are studied for different observable scale and the spike and bubble velocities, as well as positions (under a proper observable scale), are compared with other simulation results. The results indicate that this regularization technique can potentially regularize the sharp interface in the two-phase flow simulationsKeywords: Euler equations, incompressible flow simulation, inviscid regularization technique, two-phase flow
Procedia PDF Downloads 5043831 Lattice Network Model for Calculation of Eddy Current Losses in a Solid Permanent Magnet
Authors: Jan Schmidt, Pierre Köhring
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Permanently excited machines are set up with magnets that are made of highly energetic magnetic materials. Inherently, the permanent magnets warm up while the machine is operating. With an increasing temperature, the electromotive force and hence the degree of efficiency decrease. The reasons for this are slot harmonics and distorted armature currents arising from frequency inverter operation. To prevent or avoid demagnetizing of the permanent magnets it is necessary to ensure that the magnets do not excessively heat up. Demagnetizations of permanent magnets are irreversible and a breakdown of the electrical machine is inevitable. For the design of an electrical machine, the knowledge of the behavior of heating under operating conditions of the permanent magnet is of crucial importance. Therefore, a calculation model is presented with which the machine designer can easily calculate the eddy current losses in the magnetic material.Keywords: analytical model, eddy current, losses, lattice network, permanent magnet
Procedia PDF Downloads 4253830 Numerical Modelling of Laminated Shells Made of Functionally Graded Elastic and Piezoelectric Materials
Authors: Gennady M. Kulikov, Svetlana V. Plotnikova
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This paper focuses on implementation of the sampling surfaces (SaS) method for the three-dimensional (3D) stress analysis of functionally graded (FG) laminated elastic and piezoelectric shells. The SaS formulation is based on choosing inside the nth layer In not equally spaced SaS parallel to the middle surface of the shell in order to introduce the electric potentials and displacements of these surfaces as basic shell variables. Such choice of unknowns permits the presentation of the proposed FG piezoelectric shell formulation in a very compact form. The SaS are located inside each layer at Chebyshev polynomial nodes that improves the convergence of the SaS method significantly. As a result, the SaS formulation can be applied efficiently to 3D solutions for FG piezoelectric laminated shells, which asymptotically approach the exact solutions of piezoelectricity as the number of SaS In goes to infinity.Keywords: electroelasticity, functionally graded material, laminated piezoelectric shell, sampling surfaces method
Procedia PDF Downloads 6933829 Extraction and Electrochemical Behaviors of Au(III) using Phosphonium-Based Ionic Liquids
Authors: Kyohei Yoshino, Masahiko Matsumiya, Yuji Sasaki
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Recently, studies have been conducted on Au(III) extraction using ionic liquids (ILs) as extractants or diluents. ILs such as piperidinium, pyrrolidinium, and pyridinium have been studied as extractants for noble metal extractions. Furthermore, the polarity, hydrophobicity, and solvent miscibility of these ILs can be adjusted depending on their intended use. Therefore, the unique properties of ILs make them functional extraction media. The extraction mechanism of Au(III) using phosphonium-based ILs and relevant thermodynamic studies are yet to be reported. In the present work, we focused on the mechanism of Au(III) extraction and related thermodynamic analyses using phosphonium-based ILs. Triethyl-n-pentyl, triethyl-n-octyl, and triethyl-n-dodecyl phosphonium bis(trifluoromethyl-sulfonyl)amide, [P₂₂₂ₓ][NTf₂], (X = 5, 8, and 12) were investigated for Au(III) extraction. The IL–Au complex was identified as [P₂₂₂₅][AuCl₄] using UV–Vis–NIR and Raman spectroscopic analyses. The extraction behavior of Au(III) was investigated with a change in the [P₂₂₂ₓ][NTf₂]IL concentration from 1.0 × 10–4 to 1.0 × 10–1 mol dm−3. The results indicate that Au(III) can be easily extracted by the anion-exchange reaction in the [P₂₂₂ₓ][NTf₂]IL. The slope range 0.96–1.01 on the plot of log D vs log[P₂₂₂ₓ][NTf2]IL indicates the association of one mole of IL with one mole of [AuCl4−] during extraction. Consequently, [P₂₂₂ₓ][NTf₂] is an anion-exchange extractant for the extraction of Au(III) in the form of anions from chloride media. Thus, this type of phosphonium-based IL proceeds via an anion exchange reaction with Au(III). In order to evaluate the thermodynamic parameters on the Au(III) extraction, the equilibrium constant (logKₑₓ’) was determined from the temperature dependence. The plot of the natural logarithm of Kₑₓ’ vs the inverse of the absolute temperature (T–1) yields a slope proportional to the enthalpy (ΔH). By plotting T–1 vs lnKₑₓ’, a line with a slope range 1.129–1.421 was obtained. Thus, the result indicated that the extraction reaction of Au(III) using the [P₂₂₂ₓ][NTf₂]IL (X=5, 8, and 12) was exothermic (ΔH=-9.39〜-11.81 kJ mol-1). The negative value of TΔS (-4.20〜-5.27 kJ mol-1) indicates that microscopic randomness is preferred in the [P₂₂₂₅][NTf₂]IL extraction system over [P₂₂₂₁₂][NTf₂]IL. The total negative alternation in Gibbs energy (-5.19〜-6.55 kJ mol-1) for the extraction reaction would thus be relatively influenced by the TΔS value on the number of carbon atoms in the alkyl side length, even if the efficiency of ΔH is significantly influenced by the total negative alternations in Gibbs energy. Electrochemical analysis revealed that extracted Au(III) can be reduced in two steps: (i) Au(III)/Au(I) and (ii) Au(I)/Au(0). The diffusion coefficients of the extracted Au(III) species in [P₂₂₂ₓ][NTf₂] (X = 5, 8, and 12) were evaluated from 323 to 373 K using semi-integral and semi-differential analyses. Because of the viscosity of the IL medium, the diffusion coefficient of the extracted Au(III) increases with increasing alkyl chain length. The 4f7/2 spectrum based on X-ray photoelectron spectroscopy revealed that the Au electrodeposits obtained after 10 cycles of continuous extraction and electrodeposition were in the metallic state.Keywords: au(III), electrodeposition, phosphonium-based ionic liquids, solvent extraction
Procedia PDF Downloads 1103828 Influence of Pouring Temperature on the Formation of Spheroidal and Lamellar Graphite in Cast Iron
Authors: Mehmet Ekici
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The objective of this research is to investigate the effect of pouring temperature on the microstructure of the cast iron. The pattern was designed with 300 mm of width, and the thickness variations are 1.25 mm and poured at five different temperatures; 1300, 1325, 1350, 1375 and 1400°C. Several cast irons, prepared with different chemical compositions and microstructures (three lamellar and three spheroidal structures) have been examined by extensive mechanical testing and optical microscopy. The fluidity of spheroidal and lamellar graphite in cast iron increases with the pouring temperature. The numbers of nodules were decreased by increasing pouring temperature for spheroidal structures. Whereas, the numbers of flakes of lamellar structures changed by both pouring temperature and chemical composition. In general, with increasing pouring temperature, the amount of pearlite in the internal structure of both lamellar and spheroidal graphite cast iron materials were increased.Keywords: spheroidal graphite cast iron, lamellar graphite in cast iron, pouring temperature, tensile test and impact test
Procedia PDF Downloads 3373827 Sustainable Transformative Approaches to Reuse the Built Heritage of Erbil Citadel Houses as Part of Restoration
Authors: Wafaa Anwar Sulaiman Goriel, Erzsébet Zoltán, Tamás Molnár
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The historiography of the Revival heritage aims to breathe a wider spirit of historical building back into life. This paper reflects an approach to revitalizing architectural antiquities through unusual methodologies elsewhere unknown in the renovation heritage sphere using the Erbil Citadel houses as an example. The 6000-year-old, continuously occupied site of Erbil Citadel embodies the challenges and mutual opportunities in ensuring that historical context is preserved during modern redevelopment. It shows how these principles can engage traditional construction systems with modern materials and technologies. It is an approach that champions the age and integrity of restored heritage sites, containing within its vernacular style elements which add to a sense of relevance when contextually re-set in modern settings. Some Citadel’s houses will be discussed in the paper and the restoration method has been processed.Keywords: Erbil Citadel houses, preservation, heritage, historical sites
Procedia PDF Downloads 233826 The Home as Memory Palace: Three Case Studies of Artistic Representations of the Relationship between Individual and Collective Memory and the Home
Authors: Laura M. F. Bertens
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The houses we inhabit are important containers of memory. As homes, they take on meaning for those who live inside, and memories of family life become intimately tied up with rooms, windows, and gardens. Each new family creates a new layer of meaning, resulting in a palimpsest of family memory. These houses function quite literally as memory palaces, as a walk through a childhood home will show; each room conjures up images of past events. Over time, these personal memories become woven together with the cultural memory of countries and generations. The importance of the home is a central theme in art, and several contemporary artists have a special interest in the relationship between memory and the home. This paper analyses three case studies in order to get a deeper understanding of the ways in which the home functions and feels like a memory palace, both on an individual and on a collective, cultural level. Close reading of the artworks is performed on the theoretical intersection between Art History and Cultural Memory Studies. The first case study concerns works from the exhibition Mnemosyne by the artist duo Anne and Patrick Poirier. These works combine interests in architecture, archaeology, and psychology. Models of cities and fantastical architectural designs resemble physical structures (such as the brain), architectural metaphors used in representing the concept of memory (such as the memory palace), and archaeological remains, essential to our shared cultural memories. Secondly, works by Do Ho Suh will help us understand the relationship between the home and memory on a far more personal level; outlines of rooms from his former homes, made of colourful, transparent fabric and combined into new structures, provide an insight into the way these spaces retain individual memories. The spaces have been emptied out, and only the husks remain. Although the remnants of walls, light switches, doors, electricity outlets, etc. are standard, mass-produced elements found in many homes and devoid of inherent meaning, together they remind us of the emotional significance attached to the muscle memory of spaces we once inhabited. The third case study concerns an exhibition in a house put up for sale on the Dutch real estate website Funda. The house was built in 1933 by a Jewish family fleeing from Germany, and the father and son were later deported and killed. The artists Anne van As and CA Wertheim have used the history and memories of the house as a starting point for an exhibition called (T)huis, a combination of the Dutch words for home and house. This case study illustrates the way houses become containers of memories; each new family ‘resets’ the meaning of a house, but traces of earlier memories remain. The exhibition allows us to explore the transition of individual memories into shared cultural memory, in this case of WWII. Taken together, the analyses provide a deeper understanding of different facets of the relationship between the home and memory, both individual and collective, and the ways in which art can represent these.Keywords: Anne and Patrick Poirier, cultural memory, Do Ho Suh, home, memory palace
Procedia PDF Downloads 1613825 Generation of Photo-Mosaic Images through Block Matching and Color Adjustment
Authors: Hae-Yeoun Lee
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Mosaic refers to a technique that makes image by gathering lots of small materials in various colours. This paper presents an automatic algorithm that makes the photomosaic image using photos. The algorithm is composed of four steps: Partition and feature extraction, block matching, redundancy removal and colour adjustment. The input image is partitioned in the small block to extract feature. Each block is matched to find similar photo in database by comparing similarity with Euclidean difference between blocks. The intensity of the block is adjusted to enhance the similarity of image by replacing the value of light and darkness with that of relevant block. Further, the quality of image is improved by minimizing the redundancy of tiles in the adjacent blocks. Experimental results support that the proposed algorithm is excellent in quantitative analysis and qualitative analysis.Keywords: photomosaic, Euclidean distance, block matching, intensity adjustment
Procedia PDF Downloads 2813824 Numerical Study on the Heat Transfer Characteristics of Composite Phase Change Materials
Authors: Gui Yewei, Du Yanxia, Xiao Guangming, Liu Lei, Wei Dong, Yang Xiaofeng
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A phase change material (PCM) is a substance which absorbs a large amount of energy when undergoing a change of solid-liquid phase. The good physical and chemical properties of C or SiC foam reveal the possibility of using them as a thermal conductivity enhancer for the PCM. C or SiC foam composite PCM has a high effective conductivity and becomes one of the most interesting thermal storage techniques due to its advantage of simplicity and reliability. The paper developed a numerical method to simulate the heat transfer of SiC and C foam composite PCM, a finite volume technique was used to discretize the heat diffusion equation while the phase change process was modeled using the equivalent specific heat method. The effects of the porosity were investigated based on the numerical method, and the effects of the geometric model of the microstructure on the equivalent thermal conductivity was studies.Keywords: SiC foam, composite, phase change material, heat transfer
Procedia PDF Downloads 5153823 Polymer Dispersed Liquid Crystals Based on Poly Vinyl Alcohol Boric Acid Matrix
Authors: Daniela Ailincai, Bogdan C. Simionescu, Luminita Marin
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Polymer dispersed liquid crystals (PDLC) represent an interesting class of materials which combine the ability of polymers to form films and their mechanical strength with the opto-electronic properties of liquid crystals. The proper choice of the two components - the liquid crystal and the polymeric matrix - leads to materials suitable for a large area of applications, from electronics to biomedical devices. The objective of our work was to obtain PDLC films with potential applications in the biomedical field, using poly vinyl alcohol boric acid (PVAB) as a polymeric matrix for the first time. Presenting all the tremendous properties of poly vinyl alcohol (such as: biocompatibility, biodegradability, water solubility, good chemical stability and film forming ability), PVAB brings the advantage of containing the electron deficient boron atom, and due to this, it should promote the liquid crystal anchoring and a narrow liquid crystal droplets polydispersity. Two different PDLC systems have been obtained, by the use of two liquid crystals, a nematic commercial one: 4-cyano-4’-penthylbiphenyl (5CB) and a new smectic liquid crystal, synthesized by us: buthyl-p-[p’-n-octyloxy benzoyloxy] benzoate (BBO). The PDLC composites have been obtained by the encapsulation method, working with four different ratios between the polymeric matrix and the liquid crystal, from 60:40 to 90:10. In all cases, the composites were able to form free standing, flexible films. Polarized light microscopy, scanning electron microscopy, differential scanning calorimetry, RAMAN- spectroscopy and the contact angle measurements have been performed, in order to characterize the new composites. The new smectic liquid crystal has been characterized using 1H-NMR and single crystal X-ray diffraction and its thermotropic behavior has been established using differential scanning calorimetry and polarized light microscopy. The polarized light microscopy evidenced the formation of round birefringent droplets, anchored homeotropic in the first case and planar in the second, with a narrow dimensional polydispersity, especially for the PDLC containing the largest amount of liquid crystal, fact evidenced by SEM, also. The obtained values for the water to air contact angle showed that the composites have a proper hydrophilic-hydrophobic balance, making them potential candidates for bioapplications. More than this, our studies demonstrated that the water to air contact angle varies as a function of PVAB matrix crystalinity degree, which can be controled as a function of time. This fact allowed us to conclude that the use of PVAB as matrix for PDLCs obtaining offers the possibility to modulate their properties for specific applications.Keywords: 4-cyano-4’-penthylbiphenyl, buthyl-p-[p’-n-octyloxy benzoyloxy] benzoate, contact angle, polymer dispersed liquid crystals, poly vinyl alcohol boric acid
Procedia PDF Downloads 4523822 Investigating Causes of Pavement Deterioration in Khartoum State, Sudan
Authors: Magdi Mohamed Eltayeb Zumrawi
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It is quite essential to investigate the causes of pavement deterioration in order to select the proper maintenance technique. The objective of this study was to identify factors cause deterioration of recently constructed roads in Khartoum state. A comprehensive literature concerning the factors of road deterioration, common road defects and their causes were reviewed. Three major road projects with different deterioration reasons were selected for this study. The investigation involved field survey and laboratory testing on those projects to examine the existing pavement conditions. The results revealed that the roads investigated experienced severe failures in the forms of cracks, potholes and rutting in the wheel path. The causes of those failures were found mainly linked to poor drainage, traffic overloading, expansive subgrade soils and the use of low quality materials in construction. Based on the results, recommendations were provided to help highway engineers in selecting the most effective repair techniques for specific kinds of distresses.Keywords: pavement, deterioration, causes, failures
Procedia PDF Downloads 3573821 Particle Observation in Secondary School Using a Student-Built Instrument: Design-Based Research on a STEM Sequence about Particle Physics
Authors: J.Pozuelo-Muñoz, E. Cascarosa-Salillas, C. Rodríguez-Casals, A. de Echave, E. Terrado-Sieso
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This study focuses on the development, implementation, and evaluation of an instructional sequence aimed at 16–17-year-old students, involving the design and use of a cloud chamber—a device that allows observation of subatomic particles. The research addresses the limited presence of particle physics in Spanish secondary and high school curricula, a gap that restricts students' learning of advanced physics concepts and diminishes engagement with complex scientific topics. The primary goal of this project is to introduce particle physics in the classroom through a practical, interdisciplinary methodology that promotes autonomous learning and critical thinking. The methodology is framed within Design-Based Research (DBR), an approach that enables iterative and pragmatic development of educational resources. The research proceeded in several phases, beginning with the design of an experimental teaching sequence, followed by its implementation in high school classrooms. This sequence was evaluated, redesigned, and reimplemented with the aim of enhancing students’ understanding and skills related to designing and using particle detection instruments. The instructional sequence was divided into four stages: introduction to the activity, research and design of cloud chamber prototypes, observation of particle tracks, and analysis of collected data. In the initial stage, students were introduced to the fundamentals of the activity and provided with bibliographic resources to conduct autonomous research on cloud chamber functioning principles. During the design stage, students sourced materials and constructed their own prototypes, stimulating creativity and understanding of physics concepts like thermodynamics and material properties. The third stage focused on observing subatomic particles, where students recorded and analyzed the tracks generated in their chambers. Finally, critical reflection was encouraged regarding the instrument's operation and the nature of the particles observed. The results show that designing the cloud chamber motivates students and actively engages them in the learning process. Additionally, the use of this device introduces advanced scientific topics beyond particle physics, promoting a broader understanding of science. The study’s conclusions emphasize the need to provide students with ample time and space to thoroughly understand the role of materials and physical conditions in the functioning of their prototypes and to encourage critical analysis of the obtained data. This project not only highlights the importance of interdisciplinarity in science education but also provides a practical framework for teachers to adapt complex concepts for educational contexts where these topics are often absent.Keywords: cloud chamber, particle physics, secondary education, instructional design, design-based research, STEM
Procedia PDF Downloads 163820 Production of Ferroboron by SHS-Metallurgy from Iron-Containing Rolled Production Wastes for Alloying of Cast Iron
Authors: G. Zakharov, Z. Aslamazashvili, M. Chikhradze, D. Kvaskhvadze, N. Khidasheli, S. Gvazava
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Traditional technologies for processing iron-containing industrial waste, including steel-rolling production, are associated with significant energy costs, the long duration of processes, and the need to use complex and expensive equipment. Waste generated during the industrial process negatively affects the environment, but at the same time, it is a valuable raw material and can be used to produce new marketable products. The study of the effectiveness of self-propagating high-temperature synthesis (SHS) methods, which are characterized by the simplicity of the necessary equipment, the purity of the final product, and the high processing speed, is under the wide scientific and practical interest to solve the set problem. The work presents technological aspects of the production of Ferro boron by the method of SHS - metallurgy from iron-containing wastes of rolled production for alloying of cast iron and results of the effect of alloying element on the degree of boron assimilation with liquid cast iron. Features of Fe-B system combustion have been investigated, and the main parameters to control the phase composition of synthesis products have been experimentally established. Effect of overloads on patterns of cast ligatures formation and mechanisms structure formation of SHS products was studied. It has been shown that an increase in the content of hematite Fe₂O₃ in iron-containing waste leads to an increase in the content of phase FeB and, accordingly, the amount of boron in the ligature. Boron content in ligature is within 3-14%, and the phase composition of obtained ligatures consists of Fe₂B and FeB phases. Depending on the initial composition of the wastes, the yield of the end product reaches 91 - 94%, and the extraction of boron is 70 - 88%. Combustion processes of high exothermic mixtures allow to obtain a wide range of boron-containing ligatures from industrial wastes. In view of the relatively low melting point of the obtained SHS-ligature, the positive dynamics of boron absorption by liquid iron is established. According to the obtained data, the degree of absorption of the ligature by alloying gray cast iron at 1450°C is 80-85%. When combined with the treatment of liquid cast iron with magnesium, followed by alloying with the developed ligature, boron losses are reduced by 5-7%. At that, uniform distribution of boron micro-additives in the volume of treated liquid metal is provided. Acknowledgment: This work was supported by Shota Rustaveli Georgian National Science Foundation of Georgia (SRGNSFG) under the GENIE project (grant number № CARYS-19-802).Keywords: self-propagating high-temperature synthesis, cast iron, industrial waste, ductile iron, structure formation
Procedia PDF Downloads 1253819 A Hydrometallurgical Route for the Recovery of Molybdenum from Spent Mo-Co Catalyst
Authors: Bina Gupta, Rashmi Singh, Harshit Mahandra
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Molybdenum is a strategic metal and finds applications in petroleum refining, thermocouples, X-ray tubes and in making of steel alloy owing to its high melting temperature and tensile strength. The growing significance and economic value of molybdenum has increased interest in the development of efficient processes aiming its recovery from secondary sources. Main secondary sources of Mo are molybdenum catalysts which are used for hydrodesulphurisation process in petrochemical refineries. The activity of these catalysts gradually decreases with time during the desulphurisation process as the catalysts get contaminated with toxic material and are dumped as waste which leads to environmental issues. In this scenario, recovery of molybdenum from spent catalyst is significant from both economic and environmental point of view. Recently ionic liquids have gained prominence due to their low vapour pressure, high thermal stability, good extraction efficiency and recycling capacity. The present study reports recovery of molybdenum from Mo-Co spent leach liquor using Cyphos IL 102[trihexyl(tetradecyl)phosphonium bromide] as an extractant. Spent catalyst was leached with 3.0 mol/L HCl, and the leach liquor containing Mo-870 ppm, Co-341 ppm, Al-508 ppm and Fe-42 ppm was subjected to extraction step. The effect of extractant concentration on the leach liquor was investigated and almost 85% extraction of Mo was achieved with 0.05 mol/L Cyphos IL 102. Results of stripping studies revealed that 2.0 mol/L HNO3 can effectively strip 94% of the extracted Mo from the loaded organic phase. McCabe- Thiele diagrams were constructed to determine the number of stages required for quantitative extraction and stripping of molybdenum and were confirmed by countercurrent simulation studies. According to McCabe- Thiele extraction and stripping isotherms, two stages are required for quantitative extraction and stripping of molybdenum at A/O= 1:1. Around 95.4% extraction of molybdenum was achieved in two-stage counter current at A/O= 1:1 with the negligible extraction of Co and Al. However, iron was coextracted and removed from the loaded organic phase by scrubbing with 0.01 mol/L HCl. Quantitative stripping (~99.5 %) of molybdenum was achieved with 2.0 mol/L HNO₃ in two stages at O/A=1:1. Overall ~95.0% molybdenum with 99 % purity was recovered from Mo-Co spent catalyst. From the strip solution, MoO₃ was obtained by crystallization followed by thermal decomposition. The product obtained after thermal decomposition was characterized by XRD, FE-SEM and EDX techniques. XRD peaks of MoO₃ correspond to molybdite Syn-MoO₃ structure. FE-SEM depicts the rod-like morphology of synthesized MoO₃. EDX analysis of MoO₃ shows 1:3 atomic percentage of molybdenum and oxygen. The synthesised MoO₃ can find application in gas sensors, electrodes of batteries, display devices, smart windows, lubricants and as a catalyst.Keywords: cyphos Il 102, extraction, spent mo-co catalyst, recovery
Procedia PDF Downloads 1733818 High Performance Methyl Orange Capture on Magnetic Nanoporous MCM-41 Prepared by Incipient Wetness Impregnation Method
Authors: Talib M. Albayati, Omar S. Mahdy, Ghanim M. Alwan
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This work is aimed to prepare magnetic nanoporous material Fe/MCM-41 and study its Physical characterization in order to enhance the magnetic properties for study the operating conditions on separation efficiency of methyl orange (MO) from wastewater by adsorption process. The experimental results are analysed to select the best operating conditions for different studied parameters which were obtained for both adsorbents mesoporous material samples MCM-41 and magnetic Fe/MCM-41 as follow: constant temperature (20 ºC), pH: (2) adsorbent dosage (0.03 gm), contact time (10 minute) and concentrations (30 mg/L). The results are demonstrated that the adsorption processes can be well fitted by the Langmuir isotherm model for pure MCM-41 with a higher correlation coefficient (0.999) and fitted by the freundlich isotherm model for magnetic Fe/MCM-41 with a higher correlation coefficient of (0.994).Keywords: adsorption, nanoporous materials, mcm-41, magnetic material, wastewater, orange, wastewater
Procedia PDF Downloads 3943817 Combining Nitrocarburisation and Dry Lubrication for Improving Component Lifetime
Authors: Kaushik Vaideeswaran, Jean Gobet, Patrick Margraf, Olha Sereda
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Nitrocarburisation is a surface hardening technique often applied to improve the wear resistance of steel surfaces. It is considered to be a promising solution in comparison with other processes such as flame spraying, owing to the formation of a diffusion layer which provides mechanical integrity, as well as its cost-effectiveness. To improve other tribological properties of the surface such as the coefficient of friction (COF), dry lubricants are utilized. Currently, the lifetime of steel components in many applications using either of these techniques individually are faced with the limitations of the two: high COF for nitrocarburized surfaces and low wear resistance of dry lubricant coatings. To this end, the current study involves the creation of a hybrid surface using the impregnation of a dry lubricant on to a nitrocarburized surface. The mechanical strength and hardness of Gerster SA’s nitrocarburized surfaces accompanied by the impregnation of the porous outermost layer with a solid lubricant will create a hybrid surface possessing both outstanding wear resistance and a low friction coefficient and with high adherence to the substrate. Gerster SA has the state-of-the-art technology for the surface hardening of various steels. Through their expertise in the field, the nitrocarburizing process parameters (atmosphere, temperature, dwelling time) were optimized to obtain samples that have a distinct porous structure (in terms of size, shape, and density) as observed by metallographic and microscopic analyses. The porosity thus obtained is suitable for the impregnation of a dry lubricant. A commercially available dry lubricant with a thermoplastic matrix was employed for the impregnation process, which was optimized to obtain a void-free interface with the surface of the nitrocarburized layer (henceforth called hybrid surface). In parallel, metallic samples without nitrocarburisation were also impregnated with the same dry lubricant as a reference (henceforth called reference surface). The reference and the nitrocarburized surfaces, with and without the dry lubricant were tested for their tribological behavior by sliding against a quenched steel ball using a nanotribometer. Without any lubricant, the nitrocarburized surface showed a wear rate 5x lower than the reference metal. In the presence of a thin film of dry lubricant ( < 2 micrometers) and under the application of high loads (500 mN or ~800 MPa), while the COF for the reference surface increased from ~0.1 to > 0.3 within 120 m, the hybrid surface retained a COF < 0.2 for over 400m of sliding. In addition, while the steel ball sliding against the reference surface showed heavy wear, the corresponding ball sliding against the hybrid surface showed very limited wear. Observations of the sliding tracks in the hybrid surface using Electron Microscopy show the presence of the nitrocarburized nodules as well as the lubricant, whereas no traces of the lubricant were found in the sliding track on the reference surface. In this manner, the clear advantage of combining nitrocarburisation with the impregnation of a dry lubricant towards forming a hybrid surface has been demonstrated.Keywords: dry lubrication, hybrid surfaces, improved wear resistance, nitrocarburisation, steels
Procedia PDF Downloads 1243816 Investigating the Energy Gap and Wavelength of (AlₓGa₁₋ₓAs)ₘ/(GaAs)ₙ Superlattices in Terms of Material Thickness and Al Mole Fraction Using Empirical Tight-Binding Method
Authors: Matineh Sadat Hosseini Gheidari, Vahid Reza Yazdanpanah
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In this paper, we used the empirical tight-binding method (ETBM) with sp3s* approximation and considering the first nearest neighbor with spin-orbit interactions in order to model superlattice structure (SLS) of (AlₓGa₁₋ₓAs)ₘ/(GaAs)ₙ grown on GaAs (100) substrate at 300K. In the next step, we investigated the behavior of the energy gap and wavelength of this superlattice in terms of different thicknesses of core materials and Al mole fractions. As a result of this survey, we found out that as the Al composition increases, the energy gap of this superlattice has an upward trend and ranges from 1.42-1.63 eV. Also, according to the wavelength range that we gained from this superlattice in different Al mole fractions and various thicknesses, we can find a suitable semiconductor for a special light-emitting diode (LED) application.Keywords: energy gap, empirical tight-binding method, light-emitting diode, superlattice, wavelength
Procedia PDF Downloads 2133815 Graphene Metamaterials Supported Tunable Terahertz Fano Resonance
Authors: Xiaoyong He
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The manipulation of THz waves is still a challenging task due to lack of natural materials interacted with it strongly. Designed by tailoring the characters of unit cells (meta-molecules), the advance of metamaterials (MMs) may solve this problem. However, because of Ohmic and radiation losses, the performance of MMs devices is subjected to the dissipation and low quality factor (Q-factor). This dilemma may be circumvented by Fano resonance, which arises from the destructive interference between a bright continuum mode and dark discrete mode (or a narrow resonance). Different from symmetric Lorentz spectral curve, Fano resonance indicates a distinct asymmetric line-shape, ultrahigh quality factor, steep variations in spectrum curves. Fano resonance is usually realized through symmetry breaking. However, if concentric double rings (DR) are placed closely to each other, the near-field coupling between them gives rise to two hybridized modes (bright and narrowband dark modes) because of the local asymmetry, resulting into the characteristic Fano line shape. Furthermore, from the practical viewpoint, it is highly desirable requirement that to achieve the modulation of Fano spectral curves conveniently, which is an important and interesting research topics. For current Fano systems, the tunable spectral curves can be realized by adjusting the geometrical structural parameters or magnetic fields biased the ferrite-based structure. But due to limited dispersion properties of active materials, it is still a tough work to tailor Fano resonance conveniently with the fixed structural parameters. With the favorable properties of extreme confinement and high tunability, graphene is a strong candidate to achieve this goal. The DR-structure possesses the excitation of so-called “trapped modes,” with the merits of simple structure and high quality of resonances in thin structures. By depositing graphene circular DR on the SiO2/Si/ polymer substrate, the tunable Fano resonance has been theoretically investigated in the terahertz regime, including the effects of graphene Fermi level, structural parameters and operation frequency. The results manifest that the obvious Fano peak can be efficiently modulated because of the strong coupling between incident waves and graphene ribbons. As Fermi level increases, the peak amplitude of Fano curve increases, and the resonant peak position shifts to high frequency. The amplitude modulation depth of Fano curves is about 30% if Fermi level changes in the scope of 0.1-1.0 eV. The optimum gap distance between DR is about 8-12 μm, where the value of figure of merit shows a peak. As the graphene ribbon width increases, the Fano spectral curves become broad, and the resonant peak denotes blue shift. The results are very helpful to develop novel graphene plasmonic devices, e.g. sensors and modulators.Keywords: graphene, metamaterials, terahertz, tunable
Procedia PDF Downloads 3463814 CO₂ Capture by Clay and Its Adsorption Mechanism
Authors: Jedli Hedi, Hedfi Hachem, Abdessalem Jbara, Slimi Khalifa
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Natural and modified clay were used as an adsorbent for CO2 capture. Sample of clay was subjected to acid treatments to improve their textural properties, namely, its surface area and pore volume. The modifications were carried out by heating the clays at 120 °C and then by acid treatment with 3M sulphuric acid solution at boiling temperature for 10 h. The CO2 adsorption capacities of the acid-treated clay were performed out in a batch reactor. It was found that the clay sample treated with 3M H2SO4 exhibited the highest Brunauer–Emmett–Teller (BET) surface area (16.29–24.68 m2/g) and pore volume (0.056–0.064 cm3/g). After the acid treatment, the CO2 adsorption capacity of clay increased. The CO2 adsorption capacity of clay increased after the acid treatment. The CO2 adsorption by clay, were characterized by SEM, FTIR, ATD-ATG and BET method. For describing the phenomenon of CO2 adsorption for these materials, the adsorption isotherms were modeled using the Freundlich and Langmuir models. CO2 adsorption isotherm was found attributable to physical adsorption.Keywords: clay, acid treatment, CO2 capture, adsorption mechanism
Procedia PDF Downloads 2153813 Depiction of a Circulated Double Psi-Shaped Microstrip Antenna for Ku-Band Satellite Applications
Authors: M. Naimur Rahman, Mohammad Tariqul Islam, Mandeep Singh Jit Singh, Norbahiah Misran
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This paper presents the architecture and exploration of a compact, circulated double Psi-shaped microstrip patch antenna for Ku-band satellite applications. The antenna is composed of the double Psi-shaped patch in opposite focus which is circulated with a ring. The antenna size is 24 mm × 18 mm and the prototype is imprinted on Rogers RT/duroid 5880 materials with the depth of 1.57 mm. The substrate has a relative permittivity of 2.2 and the dielectric constant of 0.0009. The excitation is supplied through a 50Ω microstrip line. The performance of the presented antenna has been simulated and verified with the High-Frequency Structural Simulator (HFSS). The results depict that the antenna covers the frequency spectrum 14.6 - 17.4 GHz (Ku-band) with 10 dB return loss. The antenna has a 4.40 dBi maximum gain with stable radiation patterns throughout the operating band which makes the proposed antenna compatible for the satellite application in Ku-band.Keywords: Ku-band antenna, microstrip antenna, psi-shaped antenna, satellite applications
Procedia PDF Downloads 3143812 Novel Ferroelectric Properties as Studied by Boson Mean Field Laser Radiation Induced from a Beer Bottle
Authors: Tadeus Atraskevic, Asch Dalbajobas, Mazahistas Pukuotukas
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The novel ferroelectric properties appeared in the recent ten years. Many scientists consider them as non-statement science. Nevertheless, many papers are published. The Mean field theory takes an important place in the theory of ferroelectric materials which can be applied for Boson induced laser systems for ‘Star Track’ soldiers. The novel Laser, which was produced in The Vilnius Bambalio University is a ‘now-how’ among other laser systems. The laser can produce power of 30 kW during 15 seconds. Its size and compatibility distinguishes it among other devices and safety gadgets. Scientists of Bambalio University have already patented the device. The most interesting in this innovations is the process of operation. Merely it may be operated through a bottle a beer what makes the measurement so convenient, that an ordinary scientist can process all stuff without significant effort just by taking pleasure by drinking a bottle of beer. Here we would like to report on the laser system and present our unique developments.Keywords: laser, boson, ferroelectrics, mean field theory
Procedia PDF Downloads 1763811 Optimal Policies in a Two-Level Supply Chain with Defective Product and Price Dependent Demand
Authors: Samira Mohabbatdar, Abbas Ahmadi, Mohsen S. Sajadieh
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This paper deals with a two-level supply chain consisted of one manufacturer and one retailer for single-type product. The demand function of the customers depends on price. We consider an integrated production inventory system where the manufacturer processes raw materials in order to deliver finished product with imperfect quality to the retailer. Then retailer inspects the products and after that delivers perfect products to customers. The proposed model is based on the joint total profit of both the manufacturer and the retailer, and it determines the optimal ordering lot-size, number of shipment and selling price of the retailer. A numerical example is provided to analyse and illustrate the behaviour and application of the model. Finally, sensitivity analysis of the key parameters are presented to test feasibility of the model.Keywords: supply chain, pricing policy, defective quality, joint economic lot sizing
Procedia PDF Downloads 3383810 Mechanical Study Printed Circuit Boards Bonding for Jefferson Laboratory Detector
Authors: F. Noto, F. De Persio, V. Bellini, G. Costa. F. Mammoliti, F. Meddi, C. Sutera, G. M. Urcioli
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One plane X and one plane Y of silicon microstrip detectors will constitute the front part of the Super Bigbite Spectrometer that is under construction and that will be installed in the experimental Hall A of the Thomas Jefferson National Accelerator Facility (Jefferson Laboratory), located in Newport News, Virgina, USA. Each plane will be made up by two nearly identical, 300 μm thick, 10 cm x 10.3 cm wide silicon microstrip detectors with 50 um pitch, whose electronic signals will be transferred to the front-end electronic based on APV25 chips through C-shaped FR4 Printed Circuit Boards (PCB). A total of about 10000 strips are read-out. This paper treats the optimization of the detector support structure, the materials used through a finite element simulation. A very important aspect of the study will also cover the optimization of the bonding parameters between detector and electronics.Keywords: FEM analysis, bonding, SBS tracker, mechanical structure
Procedia PDF Downloads 3413809 Electrochemical Study of Ni and/or Fe Based Mono- And Bi- Hydroxides
Authors: H. Benaldjia, N. Habib, F. Djefaflia, A. Nait-Merzoug, A. Harat, J. El-Haskouri, O. Guellati
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Currently, the technology has attracted knowledge of energy storage sources similar to batteries, capacitors and super-capacitors because of its very different applications in many fields with major social and economic challenges. Moreover, hydroxides have attracted much attention as a promising and active material choice in large-scale applications such as molecular adsorption/storage and separation for the environment, ion exchange, nanotechnology, supercapacitor for energy storage and conversion, electro-biosensing, and catalysts, due to their unique properties which are strongly influenced by their composition, microstructure, and synthesis method. In this context, we report in this study the synthesis of hydroxide-based nanomaterials precisely based on Ni and Fe using a simple hydrothermal method with mono and bi precursors at optimized growth conditions (6h-120°C). The obtained products were characterized using different techniques, such as XRD, FTIR, FESEM and BET, as well as electrochemical measurements.Keywords: energy storage, Supercapacitors, nanocomposites, nanohybride, electro-active materials.
Procedia PDF Downloads 863808 Utilization of Treated Spend Pot Lining by Product from the Primary Aluminum Production in Cement and Concrete
Authors: Hang Tran, Victor Brial, Luca Sorelli, Claudiane Ouellet-Plamondon, David Conciatori, Laurent Birry
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Spend pot lining (SPL) is a by-product generated from primary aluminum production. SPL consists of two parts, the first cut is rich in carbonaceous materials, and the second cut is rich in aluminum and silicon oxides. After treating by the hydrometallurgical Low Caustic Leaching and Liming process, the refractory part of SPL becomes an inert material, called LCLL ash in this project. LCLL ash was calcined at different temperatures (800 and 1000°C) and Calcined LCLL ash ground as fines of cement and replacement a part of cement in concrete production. The effect of LCLL ash on the chemical properties, mechanical properties and fresh behavior of concrete was evaluated by isothermal calorimetry, compressive test, and slump test. These results were compared to the reference mixture.Keywords: spend pot lining, concrete, cement, compressive strength, calorimetry
Procedia PDF Downloads 2223807 Bridging the Educational Gap: A Curriculum Framework for Mass Timber Construction Education and Comparative Analysis of Physical vs. Virtual Prototypes in Construction Management
Authors: Farnaz Jafari
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The surge in mass timber construction represents a pivotal moment in sustainable building practices, yet the lack of comprehensive education in construction management poses a challenge in harnessing this innovation effectively. This research endeavors to bridge this gap by developing a curriculum framework integrating mass timber construction into undergraduate and industry certificate programs. To optimize learning outcomes, the study explores the impact of two prototype formats -Virtual Reality (VR) simulations and physical mock-ups- on students' understanding and skill development. The curriculum framework aims to equip future construction managers with a holistic understanding of mass timber, covering its unique properties, construction methods, building codes, and sustainable advantages. The study adopts a mixed-methods approach, commencing with a systematic literature review and leveraging surveys and interviews with educators and industry professionals to identify existing educational gaps. The iterative development process involves incorporating stakeholder feedback into the curriculum. The evaluation of prototype impact employs pre- and post-tests administered to participants engaged in pilot programs. Through qualitative content analysis and quantitative statistical methods, the study seeks to compare the effectiveness of VR simulations and physical mock-ups in conveying knowledge and skills related to mass timber construction. The anticipated findings will illuminate the strengths and weaknesses of each approach, providing insights for future curriculum development. The curriculum's expected contribution to sustainable construction education lies in its emphasis on practical application, bridging the gap between theoretical knowledge and hands-on skills. The research also seeks to establish a standard for mass timber construction education, contributing to the field through a unique comparative analysis of VR simulations and physical mock-ups. The study's significance extends to the development of best practices and evidence-based recommendations for integrating technology and hands-on experiences in construction education. By addressing current educational gaps and offering a comparative analysis, this research aims to enrich the construction management education experience and pave the way for broader adoption of sustainable practices in the industry. The envisioned curriculum framework is designed for versatile integration, catering to undergraduate programs and industry training modules, thereby enhancing the educational landscape for aspiring construction professionals. Ultimately, this study underscores the importance of proactive educational strategies in preparing industry professionals for the evolving demands of the construction landscape, facilitating a seamless transition towards sustainable building practices.Keywords: curriculum framework, mass timber construction, physical vs. virtual prototypes, sustainable building practices
Procedia PDF Downloads 763806 Molecular Dynamics Simulation of Realistic Biochar Models with Controlled Microporosity
Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova
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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms
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