Search results for: simulations

Authors: D. Kaczorek

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Internal insulation of external walls is often problematic due to increased moisture content in the wall and interstitial or surface condensation risk. In this paper, the hygrothermal performance of prefabricated, concrete, large panel, external wall typical for WK70 system, commonly used in Poland in the 70’s, with inside, additional insulation was investigated. Thermal insulation board made out of hygroscopic, natural materials with moisture buffer capacity and extruded polystyrene (EPS) board was used as interior insulation. Experience with this natural insulation is rare in Poland. The analysis was performed using WUFI software. First of all, the impact of various standard boundary conditions on the behavior of the different wall assemblies was tested. The comparison of results showed that the moisture class according to the EN ISO 13788 leads to too high values of total moisture content in the wall since the boundary condition according to the EN 15026 should be usually applied. Then, hygrothermal 1D-simulations were conducted by WUFI Pro for analysis of internally added insulation, and the weak point like the joint of the wall with the concrete ceiling was verified using 2D simulations. Results showed that, in the Warsaw climate and the indoor conditions adopted in accordance with EN 15026, in the tested wall assemblies, regardless of the type of interior insulation, there would not be any problems with moisture - inside the structure and on the interior surface.

Keywords: concrete large panel wall, hygrothermal simulation, internal insulation, moisture related issues

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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Authors: Abhishek Agarwal, Manoj Sarda, Juhi Kaushik, Vatsal Sanjay, Arup Kumar Das

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Propagation of fire through a non-air conditioned railway compartment is studied by virtue of numerical simulations. Simultaneous computational fire dynamics equations, such as Navier-Stokes, lumped species continuity, overall mass and energy conservation, and heat transfer are solved using finite volume based (for radiation) and finite difference based (for all other equations) solver, Fire Dynamics Simulator (FDS). A single coupe with an eight berth occupancy is used to establish the numerical model, followed by the selection of a three coupe system as the fundamental unit of the locomotive compartment. Heat Release Rate Per Unit Area (HRRPUA) of the initial fire is varied to consider a wide range of compartmental fires. Parameters, such as air inlet velocity relative to the locomotive at the windows, the level of interaction with the ambiance and closure of middle berth are studied through a wide range of numerical simulations. Almost all the loss of lives and properties due to fire breakout can be attributed to the direct or indirect exposure to flames or to the inhalation of toxic gases and resultant suffocation due to smoke and soot. Therefore, the temporal stature of fire and smoke are reported for each of the considered cases which can be used in the present or extended form to develop guidelines to be followed in case of a fire breakout.

Keywords: fire dynamics, flame propagation, locomotive fire, soot flow pattern, non-air-conditioned coaches

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Authors: Maria Pintea, Nigel Mason

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Induced chemistry is one of the newest pathways in the nanotechnology field with applications in the focused electron beam induced processes for deposition of nm scale structures. Si(OPr)₄ and Ti(OEt)₄ are two of the precursors that have not been so extensively researched, though highly sought for semiconductor and medical applications fields, the two compounds make good candidates for FEBIP and are the subject of velocity slice map imaging analysis for deposition purposes, offering information on kinetic energies, fragmentation channels, and angular distributions. The velocity slice map imaging technique is a method used for the characterization of molecular dynamics of the molecule and the fragmentation channels as a result of induced chemistry. To support the gas-phase analysis, Meso-Bio-Nano simulations of irradiation dynamics studies are employed with final results on Fe(CO)₅ deposited on various substrates. The software is capable of running large scale simulations for complex biomolecular, nano- and mesoscopic systems with applications to thermos-mechanical DNA damage, complex materials, gases, nanoparticles for cancer research and deposition applications for nanotechnology, using a large library of classical potentials, many-body force fields, molecular force fields involved in the classical molecular dynamics.

Keywords: focused electron beam induced deposition, FEBID, induced chemistry, molecular dynamics, velocity map slice imaging

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Authors: Marcin Szlachetka, Konrad Pietrykowski

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Modeling of a combustion process in a 9-cylinder aircraft engine is presented. The simulations of the combustion process in the IC engine have provided the information on the spatial and time distributions of selected quantities within the combustion chamber of the engine. The numerical analysis results have been compared with the results of indication process of the engine on the test stand. Modeling of combustion process an auto-ignited IC engine in the AVL Fire was carried out within the study. For the calculations, a ECFM-3Z model was used. Verification of simulation results was carried out by comparison of the pressure in the cylinder. The courses of indicated pressure, obtained from the simulations and during the engine tests mounted on a test stand were compared. The engine was braked by the propeller, which results in an adequate external power characteristics. The test object is a modified ASz-62IR engine with the injection system. The engine was running at take-off power. To check the optimum ignition timing regarding power, calculations, tests were performed for 7 different moments of ignition. The analyses of temperature distribution in the cylinder depending on the moments of ignition were carried out. Additional the course of pressure in the cylinder at different angles of ignition delays of the second spark plug were examined. The swirling of the mixture in the combustion chamber was also analysed. It has been shown that the largest vortexes occur in the middle of the chamber, and gets smaller, closer to the combustion chamber walls. This work has been financed by the Polish National Centre for Research and Development, INNOLOT, under Grant Agreement No. INNOLOT/I/1/NCBR/2013.

Keywords: CFD, combustion, internal combustion engine, aircraft engine

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Authors: Wenya Shu, Ilinca Stanciulescu

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Carbon nanotubes (CNTs) possess attractive properties, such as high stiffness and strength, and high thermal and electrical conductivities, making them promising filler in multifunctional nanocomposites. Although CNTs can be efficient reinforcements, the expected level of mechanical performance of CNT-polymers is not often reached in practice due to the poor mechanical behavior of the CNT-polymer interfaces. It is believed that the interactions of CNT and polymer mainly result from the Van der Waals force. The interface debonding is a fracture and delamination phenomenon. Thus, the cohesive zone modeling (CZM) is deemed to give good capture of the interface behavior. The detailed, cohesive zone modeling provides an option to consider the CNT-matrix interactions, but brings difficulties in mesh generation and also leads to high computational costs. Homogenized models that smear the fibers in the ground matrix and treat the material as homogeneous are studied in many researches to simplify simulations. But based on the perfect interface assumption, the traditional homogenized model obtained by mixing rules severely overestimates the stiffness of the composite, even comparing with the result of the CZM with artificially very strong interface. A mechanical model that can take into account the interface debonding and achieve comparable accuracy to the CZM is thus essential. The present study first investigates the CNT-matrix interactions by employing cohesive zone modeling. Three different coupled CZM laws, i.e., bilinear, exponential and polynomial, are considered. These studies indicate that the shapes of the CZM constitutive laws chosen do not influence significantly the simulations of interface debonding. Assuming a bilinear traction-separation relationship, the debonding process of single CNT in the matrix is divided into three phases and described by differential equations. The analytical solutions corresponding to these phases are derived. A homogenized model is then developed by introducing a parameter characterizing interface sliding into the mixing theory. The proposed mechanical model is implemented in FEAP8.5 as a user material. The accuracy and limitations of the model are discussed through several numerical examples. The CZM simulations in this study reveal important factors in the modeling of CNT-matrix interactions. The analytical solutions and proposed homogenized model provide alternative methods to efficiently investigate the mechanical behaviors of CNT/polymer composites.

Keywords: carbon nanotube, cohesive zone modeling, homogenized model, interface debonding

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Authors: Hamidreza Akbari

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In this paper, for detection of inclined eccentricity in an induction motor, time–frequency analysis of the stator startup current is carried out. For this purpose, the discrete wavelet transform is used. Data are obtained from simulations, using winding function approach. The results show the validity of the approach for detecting the fault and discriminating with respect to other faults.

Keywords: induction machine, fault, DWT, electric

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Authors: Manoj Gupta Charan Pushparaj

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Tourism related activities are getting popular day by day and tourism has become an integral part of everyone’s life. Ecotourism initiatives have grown enormously in the past decade, and the concept of ecotourism has shown to bring great benefits in terms of environment conservation and to improve the livelihood of local people. However, the potential of ecotourism to sustain improving the livelihood of the local population in the remote future is a topic of active debate. A primary challenge that exists in this regard is the enormous costs of limiting the impacts of tourism related activities on the environment. Here we employed systems modeling approach using computer simulations to determine if ecotourism activities in the small hill town of Yercaud (Tamil Nadu, India) can be sustained over years in improving the livelihood of the local population. Increasing damage to the natural environment as a result of tourism-related activities have plagued the pristine hill station of Yercaud. Though ecotourism efforts can help conserve the environment and enrich local population, questions remain if this can be sustained in the distant future. The vital state variables in the model are the existing tourism foundation (labor, services available to tourists, etc.,) in the town of Yercaud and its natural environment (water, flora and fauna). Another state variable is the textile industry that drives the local economy. Our results would help to understand if environment conservation efforts are sustainable in Yercaud and would also offer suggestions to make it sustainable over the course of several years.

Keywords: ecotourism, simulations, modeling, Yercaud

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Authors: ShuJiang Jiang

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The interaction of turbulence with airfoil is an important noise source in many engineering fields, including helicopters, turbofan, and contra-rotating open rotor engines, where turbulence generated in the wake of upstream blades interacts with the leading edge of downstream blades and produces aerodynamic noise. One approach to study turbulence-airfoil interaction noise is to model the oncoming turbulence as harmonic gusts. A compact noise source produces a dipole-like sound directivity pattern. However, when the acoustic wavelength is much smaller than the airfoil chord length, the airfoil needs to be treated as a non-compact source, and the gust-airfoil interaction becomes more complicated and results in multiple lobes generated in the radiated sound directivity. Capturing the short acoustic wavelength is a challenge for numerical simulations. In this work, simulations are performed for gust-airfoil interaction at different Mach numbers, using a high-fidelity direct Computational AeroAcoustic (CAA) approach based on a spectral/hp element method, verified by a CAA benchmark case. It is found that the squared sound pressure varies approximately as the 5th power of Mach number, which changes slightly with the observer location. This scaling law can give a better sound prediction than the flat-plate theory for thicker airfoils. Besides, another prediction method, based on the flat-plate theory and CAA simulation, has been proposed to give better predictions than the scaling law for thicker airfoils.

Keywords: aeroacoustics, gust-airfoil interaction, CFD, CAA

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Authors: B. Umaru Mohammed, Faris A. Al-Maziad, Mohammad Y. Numan

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One of the most important factors affecting the energy performance within a building is a carefully and efficiently designed facade. The primary aim of this research was to identify and present the potentiality of utilising Double-Skin Facade (DSF) construction and critically examine its effect on the energy consumption of an office building located within a maritime desert climate as to the conventional single-skin curtain wall system. A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilised. A computer dynamic modelling was utilised in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin façade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.A comparative analysis of the effect on the overall energy consumption within an office building was investigated in which a combination of various Double-Skin Facade configurations, systems, and cavity depths, glazing types and orientations were utilized. A computer dynamic modelling was utilized in order to ensure accurate calculations and efficient simulations of the various DSF systems due to the complex nature of the various functions within the Facade cavity. Through the use of the dynamic thermal modelling simulations, the best cavity size glazed type and orientation were determined to lead to a detailed analysis of the efficiency of each respective combination of Double-Skin Facade construction. As such the optimal facade combination for use within an office building located in a maritime desert climate was identified. Results demonstrated that a multi-story Facade, depending on its configuration, save up to 5% on annual cooling loads respect to a Corridor Facade and while vented can save unto 12% when compared to the single skin facade, on annual cooling load in the maritime desert climate. The selected configuration of the DSF from SSF saves an overall annual cooling load of 32%.

Keywords: computer dynamics modelling, comparative analysis, energy computation, double skin facade, single skin curtain wall, maritime desert climate

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Authors: Zeeshan Ahmed, Ajinkya Sarode, Pratik Basarkar, Atul Bhargav, Debjyoti Banerjee

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The use of CO₂ in oil recovery and in CO₂ capture and storage is gaining traction in recent years. These applications involve heat transfer between CO₂ and the base fluid, and hence, there arises a need to improve the thermal conductivity of CO₂ to increase the process efficiency and reduce cost. One way to improve the thermal conductivity is through nanoparticle addition in the base fluid. The nanofluid model in this study consisted of copper (Cu) nanoparticles in varying concentrations with CO₂ as a base fluid. No experimental data are available on thermal conductivity of CO₂ based nanofluid. Molecular dynamics (MD) simulations are an increasingly adopted tool to perform preliminary assessments of nanoparticle (NP) fluid interactions. In this study, the effect of the formation of a nanolayer (or molecular layering) at the gas-solid interface on thermal conductivity is investigated using equilibrium MD simulations by varying NP diameter and keeping the volume fraction (1.413%) of nanofluid constant to check the diameter effect of NP on the nanolayer and thermal conductivity. A dense semi-solid fluid layer was seen to be formed at the NP-gas interface, and the thickness increases with increase in particle diameter, which also moves with the NP Brownian motion. Density distribution has been done to see the effect of nanolayer, and its thickness around the NP. These findings are extremely beneficial, especially to industries employed in oil recovery as increased thermal conductivity of CO₂ will lead to enhanced oil recovery and thermal energy storage.

Keywords: copper-CO2 nanofluid, molecular dynamics simulation, molecular interfacial layer, thermal conductivity

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Authors: Raju Murugan, Pankaj S. Kolhe

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The present study is mainly focusing on the numerical simulation of Flow Blurring (FB) twin fluid injection concept was proposed by Ganan-Calvo, which involves back flow atomization based on global bifurcation of liquid and gas streams, thus creating two-phase flow near the injector exit. The interesting feature of FB injector spray is an insignificant effect of variation in atomizing air to liquid ratio (ALR) on a spray cone angle. Besides, FB injectors produce a nearly uniform spatial distribution of mean droplet diameter and are least susceptible to variation in thermo-physical properties of fuels, making it a perfect candidate for fuel flexible combustor development. The FB injector working principle has been realized through experimental flow visualization techniques only. The present study explores potential of ANSYS Fluent based Large Eddy Simulation(LES) with volume of fluid (VOF) method to investigate two-phase flow just upstream of injector dump plane and spray quality immediate downstream of injector dump plane. Note that, water and air represent liquid and gas phase in all simulations and ALR is varied by changing the air mass flow rate alone. Preliminary results capture two phase flow just upstream of injector dump plane and qualitative agreement is observed with the available experimental literature.

Keywords: flow blurring twin fluid atomization, large eddy simulation, volume of fluid, air to liquid ratio

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Authors: Volkan Uygun, H. Birkan Yilmaz, Tuna Tugcu

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This study focuses on the development and use of algorithms that address the issue of resource management in response to emergency and disaster situations. The presented system, named Disaster Management Platform (DMP), takes the data from the data sources of service providers and distributes the incoming requests accordingly both to manage load balancing and minimize service time, which results in improved user satisfaction. Three different resource management algorithms, which give different levels of importance to load balancing and service time, are proposed for the study. The first one is the Minimum Distance algorithm, which assigns the request to the closest resource. The second one is the Minimum Load algorithm, which assigns the request to the resource with the minimum load. Finally, the last one is the Hybrid algorithm, which combines the previous two approaches. The performance of the proposed algorithms is evaluated with respect to waiting time, success ratio, and maximum load ratio. The metrics are monitored from simulations, to find the optimal scheme for different loads. Two different simulations are performed in the study, one is time-based and the other is lambda-based. The results indicate that, the Minimum Load algorithm is generally the best in all metrics whereas the Minimum Distance algorithm is the worst in all cases and in all metrics. The leading position in performance is switched between the Minimum Distance and the Hybrid algorithms, as lambda values change.

Keywords: emergency and disaster response, resource management algorithm, disaster situations, disaster management platform

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Authors: H. E. Ferrari, R. Farengo, C. F. Clauser

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Tungsten (W) will be used in ITER as one of the plasma facing components (PFCs). The W could migrate to the plasma center. This could have a potentially deleterious effect on plasma confinement. Electron cyclotron resonance heating (ECRH) can be used to prevent W accumulation. We simulated a series of H mode discharges in ASDEX U with PFC containing W, where central ECRH was used to prevent W accumulation in the plasma center. The experiments showed that the W density profiles were flat after a sawtooth crash, and become hollow in between sawtooth crashes when ECRH has been applied. It was also observed that a saturated kink mode was active in these conditions. We studied the effect of saturated kink like instabilities on the redistribution of W impurities. The kink was modeled as the sum of a simple analytical equilibrium (large aspect ratio, circular cross section) plus the perturbation produced by the kink. A numerical code that follows the exact trajectories of the impurity ions in the total fields and includes collisions was employed. The code is written in Cuda C and runs in Graphical Processing Units (GPUs), allowing simulations with a large number of particles with modest resources. Our simulations show that when the W ions have a thermal velocity distribution, the kink has no effect on the W density. When we consider the plasma rotation, the kink can affect the W density. When the average passing frequency of the W particles is similar to the frequency of the kink mode, the expulsion of W ions from the plasma core is maximum, and the W density shows a hollow structure. This could have implications for the mitigation of W accumulation.

Keywords: impurity transport, kink instability, tungsten accumulation, tungsten dynamics

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Authors: Lei Zhu, Nan Li

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Cold stamping has been widely applied in the automotive industry for the mass production of a great range of automotive panels. Predicting the springback to ensure the dimensional accuracy of the cold-stamped components is a critical step. The main approaches for the prediction and compensation of springback in cold stamping include running Finite Element (FE) simulations and conducting experiments, which require forming process expertise and can be time-consuming and expensive for the design of cold stamping tools. Machine learning technologies have been proven and successfully applied in learning complex system behaviours using presentative samples. These technologies exhibit the promising potential to be used as supporting design tools for metal forming technologies. This study, for the first time, presents a novel application of a Convolutional Neural Network (CNN) based surrogate model to predict the springback fields for variable U-shape cold bending geometries. A dataset is created based on the U-shape cold bending geometries and the corresponding FE simulations results. The dataset is then applied to train the CNN surrogate model. The result shows that the surrogate model can achieve near indistinguishable full-field predictions in real-time when compared with the FE simulation results. The application of CNN in efficient springback prediction can be adopted in industrial settings to aid both conceptual and final component designs for designers without having manufacturing knowledge.

Keywords: springback, cold stamping, convolutional neural networks, machine learning

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Authors: Maria Fonseca, Ana Branco, Joao Graca, Rui Mendes, Pedro Mimoso

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The present work is focused on the production of a carbon composite element for cycling through different techniques, namely, blow-molding and high-pressure resin transfer injection (HP-RTM). The main objective of this work is to compare both processes to produce carbon composite elements for the cycling industry. It is well known that the carbon composite components for cycling are produced mainly through blow-molding; however, this technique depends strongly on manual labour, resulting in a time-consuming production process. Comparatively, HP-RTM offers a more automated process which should lead to higher production rates. Nevertheless, a comparison of the elements produced through both techniques must be done, in order to assess if the final products comply with the required standards of the industry. The main difference between said techniques lies in the used material. Blow-moulding uses carbon prepreg (carbon fibres pre-impregnated with a resin system), and the material is laid up by hand, piece by piece, on a mould or on a hard male. After that, the material is cured at a high temperature. On the other hand, in the HP-RTM technique, dry carbon fibres are placed on a mould, and then resin is injected at high pressure. After some research regarding the best material systems (prepregs and braids) and suppliers, an element was designed (similar to a handlebar) to be constructed. The next step was to perform FEM simulations in order to determine what the best layup of the composite material was. The simulations were done for the prepreg material, and the obtained layup was transposed to the braids. The selected material was a prepreg with T700 carbon fibre (24K) and an epoxy resin system, for the blow-molding technique. For HP-RTM, carbon fibre elastic UD tubes and ± 45º braids were used, with both 3K and 6K filaments per tow, and the resin system was an epoxy as well. After the simulations for the prepreg material, the optimized layup was: [45°, -45°,45°, -45°,0°,0°]. For HP-RTM, the transposed layup was [ ± 45° (6k); 0° (6k); partial ± 45° (6k); partial ± 45° (6k); ± 45° (3k); ± 45° (3k)]. The mechanical tests showed that both elements can withstand the maximum load (in this case, 1000 N); however, the one produced through blow-molding can support higher loads (≈1300N against 1100N from HP-RTM). In what concerns to the fibre volume fraction (FVF), the HP-RTM element has a slightly higher value ( > 61% compared to 59% of the blow-molding technique). The optical microscopy has shown that both elements have a low void content. In conclusion, the elements produced using HP-RTM can compare to the ones produced through blow-molding, both in mechanical testing and in the visual aspect. Nevertheless, there is still space for improvement in the HP-RTM elements since the layup of the braids, and UD tubes could be optimized.

Keywords: HP-RTM, carbon composites, cycling, FEM

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Authors: Mohammad A. Bani-Khaled

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In this work we use the Discrete Proper Orthogonal Decomposition transform to characterize the properties of coupled dynamics in thin-walled beams by exploiting numerical simulations obtained from finite element simulations. The outcomes of the will improve our understanding of the linear and nonlinear coupled behavior of thin-walled beams structures. Thin-walled beams have widespread usage in modern engineering application in both large scale structures (aeronautical structures), as well as in nano-structures (nano-tubes). Therefore, detailed knowledge in regard to the properties of coupled vibrations and buckling in these structures are of great interest in the research community. Due to the geometric complexity in the overall structure and in particular in the cross-sections it is necessary to involve computational mechanics to numerically simulate the dynamics. In using numerical computational techniques, it is not necessary to over simplify a model in order to solve the equations of motions. Computational dynamics methods produce databases of controlled resolution in time and space. These numerical databases contain information on the properties of the coupled dynamics. In order to extract the system dynamic properties and strength of coupling among the various fields of the motion, processing techniques are required. Time- Proper Orthogonal Decomposition transform is a powerful tool for processing databases for the dynamics. It will be used to study the coupled dynamics of thin-walled basic structures. These structures are ideal to form a basis for a systematic study of coupled dynamics in structures of complex geometry.

Keywords: coupled dynamics, geometric complexity, proper orthogonal decomposition (POD), thin walled beams

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Authors: Benoît Mary, Thibaut Gras, Gaëtan Fagot, Yvon Goth, Ilyes Mnassri-Cetim

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A Gerotor pump is composed of an external and internal gear with conjugate cycloidal profiles. From suction to delivery ports, the fluid is transported inside cavities formed by teeth and driven by the shaft. From a geometric and conceptional side it is worth to note that the internal gear has one tooth less than the external one. Simcenter Amesim v.16 includes a new submodel for modelling the hydraulic Gerotor pumps behavior (THCDGP0). This submodel considers leakages between teeth tips using Poiseuille and Couette flows contributions. From the 3D CAD model of the studied pump, the “CAD import” tool takes out the main geometrical characteristics and the submodel THCDGP0 computes the evolution of each cavity volume and their relative position according to the suction or delivery areas. This module, based on international publications, presents robust results up to 6 000 rpm for pressure greater than atmospheric level. For higher rotational speeds or lower pressures, oil aeration and cavitation effects are significant and highly drop the pump’s performance. The liquid used in hydraulic systems always contains some gas, which is dissolved in the liquid at high pressure and tends to be released in a free form (i.e. undissolved as bubbles) when pressure drops. In addition to gas release and dissolution, the liquid itself may vaporize due to cavitation. To model the relative density of the equivalent fluid, modified Henry’s law is applied in Simcenter Amesim v.16 to predict the fraction of undissolved gas or vapor. Three parietal pressure sensors have been set up upstream from the pump to estimate the sound speed in the oil. Analytical models have been compared with the experimental sound speed to estimate the occluded gas content. Simcenter Amesim v.16 model was supplied by these previous analyses marks which have successfully improved the simulations results up to 14 000 rpm. This work provides a sound foundation for designing the next Gerotor pump generation reaching high rotation range more than 25 000 rpm. This improved module results will be compared to tests on this new pump demonstrator.

Keywords: gerotor pump, high speed, numerical simulations, aeronautic, aeration, cavitation

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Authors: A. Ascenso, C. Silveira, B. Augusto, S. Rafael, S. Coelho, J. Ferreira, A. Monteiro, P. Roebeling, A. I. Miranda

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Innovative nature-based solutions (NBSs) can provide answers to the challenges that urban areas are currently facing due to urban densification and extreme weather conditions. The effects of NBSs are recognized and include improved quality of life, mental and physical health and improvement of air quality, among others. Part of the work developed in the scope of the UNaLab project, which aims to guide cities in developing and implementing their own co-creative NBSs, intends to assess the impacts of NBSs on air quality, using Eindhoven city as a case study. The state-of-the-art online air quality modelling system WRF-CHEM was applied to simulate meteorological and concentration fields over the study area with a spatial resolution of 1 km2 for the year 2015. The baseline simulation (without NBSs) was validated by comparing the model results with monitored data retrieved from the Eindhoven air quality database, showing an adequate model performance. In addition, land use changes were applied in a set of simulations to assess the effects of different types of NBSs. Finally, these simulations were compared with the baseline scenario and the impacts of the NBSs were assessed. Reductions on pollutant concentrations, namely for NOx and PM, were found after the application of the NBSs in the Eindhoven study area. The present work is particularly important to support public planners and decision makers in understanding the effects of their actions and planning more sustainable cities for the future.

Keywords: air quality, modelling approach, nature based solutions, urban area

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Authors: Paweł Strzępek, Małgorzata Zasadzińska, Szymon Kordaszewski, Wojciech Ściężor

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The constant tendency toward the materials properties improvement nowadays creates opportunities for the scientists, and furthermore the manufacturers all over the world to design, form and produce new alloys almost every day. Considering the fact that companies all over the world look for alloys with the highest values of mechanical properties coexisting with a reasonable electrical conductivity made it necessary to develop new materials based on copper, such as copper magnesium alloys with over 2 wt. % of Mg. Though, before such new material may be mass produced it must undergo a series of tests in order to determine the production technology and its parameters. The presented study is based on the numerical simulations calculated with the use of finite element method analysis, where the geometry of the cooling system, the material used to produce the cooling system and the surface quality of the graphite crystallizer at the place of contact with the cooling system and its influence on the temperatures throughout the continuous casting process is being investigated. The calculated simulations made it possible to propose the optimal set of equipment necessary for the continuous casting process to be carried out in laboratory conditions with various casting parameters and to determine basic materials properties of the obtained alloys such as hardness, electrical conductivity and homogeneity of the chemical composition. The authors are grateful for the financial support provided by The National Centre for Research and Development – Research Project No. LIDER/33/0121/L-11/19/NCBR/2020.

Keywords: CuMg alloys, continuous casting, temperature analysis, finite element method

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Authors: S. Boria

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In the last years, the crashworthiness of an automotive body structure can be improved, since the beginning of the design stage, thanks to the development of specific optimization tools. It is well known how the finite element codes can help the designer to investigate the crashing performance of structures under dynamic impact. Therefore, by coupling nonlinear mathematical programming procedure and statistical techniques with FE simulations, it is possible to optimize the design with reduced number of analytical evaluations. In engineering applications, many optimization methods which are based on statistical techniques and utilize estimated models, called meta-models, are quickly spreading. A meta-model is an approximation of a detailed simulation model based on a dataset of input, identified by the design of experiments (DOE); the number of simulations needed to build it depends on the number of variables. Among the various types of meta-modeling techniques, Kriging method seems to be excellent in accuracy, robustness and efficiency compared to other ones when applied to crashworthiness optimization. Therefore the application of such meta-model was used in this work, in order to improve the structural optimization of a bumper for a racing car in composite material subjected to frontal impact. The specific energy absorption represents the objective function to maximize and the geometrical parameters subjected to some design constraints are the design variables. LS-DYNA codes were interfaced with LS-OPT tool in order to find the optimized solution, through the use of a domain reduction strategy. With the use of the Kriging meta-model the crashworthiness characteristic of the composite bumper was improved.

Keywords: composite material, crashworthiness, finite element analysis, optimization

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Authors: Arunima Verma, Padmabati Mondal

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Serotonin-receptor binding plays a key role in several neurological and biological processes, including mood, sleep, hunger, cognition, learning, and memory. In this article, we performed molecular dynamics simulation to examine the key residues that play an essential role in the binding of serotonin to the G-protein-coupled 5-HT₁ᴮ receptor (5-HT₁ᴮ R) via electrostatic interactions. An end-point free energy calculation method (MM-PBSA) determines the stability of the 5-HT1B R due to serotonin binding. The single-point mutation of the polar or charged amino acid residues (Asp129, Thr134) on the binding sites and the calculation of binding free energy validate the importance of these residues in the stability of the serotonin-receptor complex. Principal component analysis indicates the serotonin-bound 5-HT1BR is more stabilized than the apo-receptor in terms of dynamical changes. The difference dynamic cross-correlations map shows the correlation between the transmembrane and mini-Go, which indicates signal transduction happening between mini-Go and the receptor. Allosteric communication reveals the key nodes for signal transduction in 5-HT1BR. These results provide useful insights into the signal transduction pathways and mutagenesis study to regulate the functionality of the complex. The developed protocols can be applied to study local non-covalent interactions and long-range allosteric communications in any protein-ligand system for computer-aided drug design.

Keywords: allostery, CADD, MD simulations, MM-PBSA

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Authors: Nir Wittenberg, Moshe Farhi

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This mixed-methods study examines the integration of artificial intelligence (AI) tools in a first-year social work course to assess their potential for enhancing professional knowledge and skills. The incorporation of digital technologies, such as AI, in social work interventions, training, and research has increased, with the expectation that AI will become as commonplace as email and mobile phones. However, policies and ethical guidelines regarding AI, as well as empirical evaluations of its usefulness, are lacking. As AI is gradually being adopted in the field, it is prudent to explore AI thoughtfully in alignment with pedagogical goals. The outcomes assessed include professional identity, course satisfaction, and motivation. AI offers unique reflective learning opportunities through personalized simulations, feedback, and queries to complement face-to-face lessons. For instance, AI simulations provide low-risk practices for situations such as client interactions, enabling students to build skills with less stress. However, it is essential to recognize that AI alone cannot ensure real-world competence or cultural sensitivity. Outcomes related to student learning, experience, and perceptions will help to elucidate the best practices for AI integration, guiding faculty, and advancing pedagogical innovation. This strategic integration of selected AI technologies is expected to diversify course methodology, improve learning outcomes, and generate new evidence on AI’s educational utility. The findings will inform faculty seeking to thoughtfully incorporate AI into teaching and learning.

Keywords: artificial intelligence (AI), social work education, students, developing a professional identity, ethical considerations

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Authors: Nizamuddin Zainuddin, Adam Mohd Saifudin, Ahmad Yusni Bahaudin, Mohd Hanizan Zalazilah, Roslan Jamaluddin

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Students’ enhanced experience through simulation is a crucial factor that brings reality to the classroom. The enhanced experience is all about developing, enriching and applications of a generic process flow in the field of logistics and transportations. As educational technology has improved, the effective use of simulations has greatly increased to the point where simulations should be considered a valuable, mainstream pedagogical tool. Additionally, in this era of ongoing (some say never-ending) assessment, simulations offer a rich resource for objective measurement and comparisons. Simulation is not just another in the long line of passing fads (or short-term opportunities) in educational technology. It is rather a real key to helping our students understand the world. It is a way for students to acquire experience about how things and systems in the world behave and react, without actually touching them. In short, it is about interactive pretending. Simulation is all about representing the real world which includes grasping the complex issues and solving intricate problems. Therefore, it is crucial before stimulate the real process of inbound and outbound logistics and transportation a generic process flow shall be developed. The paper will be focusing on the validization of the process flow by looking at the inputs gains from the sample. The sampling of the study focuses on multi-national and local manufacturing companies, third party companies (3PL) and government agency, which are selected in Peninsular Malaysia. A simulation flow chart was proposed in the study that will be the generic flow in logistics and transportation. A qualitative approach was mainly conducted to gather data in the study. It was found out from the study that the systems used in the process of outbound and inbound are System Application Products (SAP) and Material Requirement Planning (MRP). Furthermore there were some companies using Enterprises Resources Planning (ERP) and Electronic Data Interchange (EDI) as part of the Suppliers Own Inventories (SOI) networking as a result of globalized business between one countries to another. Computerized documentations and transactions were all mandatory requirement by the Royal Custom and Excise Department. The generic process flow will be the basis of developing a simulation program that shall be used in the classroom with the objective of further enhanced the students’ learning experience. Thus it will contributes to the body of knowledge on the enrichment of the student’s employability and also shall be one of the way to train new workers in the logistics and transportation filed.

Keywords: enhancement, simulation, process flow, logistics, transportation

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Authors: Manuel I. Capel, Antonio Tomeu, Alberto Salguero

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Tumor growth from a transformed cancer-cell up to a clinically apparent mass spans through a range of spatial and temporal magnitudes. Through computer simulations, Cellular Automata (CA) can accurately describe the complexity of the development of tumors. Tumor development prognosis can now be made -without making patients undergo through annoying medical examinations or painful invasive procedures- if we develop appropriate CA-based software tools. In silico testing mainly refers to Computational Biology research studies of application to clinical actions in Medicine. To establish sound computer-based models of cellular behavior, certainly reduces costs and saves precious time with respect to carrying out experiments in vitro at labs or in vivo with living cells and organisms. These aim to produce scientifically relevant results compared to traditional in vitro testing, which is slow, expensive, and does not generally have acceptable reproducibility under the same conditions. For speeding up computer simulations of cellular models, specific literature shows recent proposals based on the CA approach that include advanced techniques, such the clever use of supporting efficient data structures when modeling with deterministic stochastic cellular automata. Multiparadigm and multiscale simulation of tumor dynamics is just beginning to be developed by the concerned research community. The use of stochastic cellular automata (SCA), whose parallel programming implementations are open to yield a high computational performance, are of much interest to be explored up to their computational limits. There have been some approaches based on optimizations to advance in multiparadigm models of tumor growth, which mainly pursuit to improve performance of these models through efficient memory accesses guarantee, or considering the dynamic evolution of the memory space (grids, trees,…) that holds crucial data in simulations. In our opinion, the different optimizations mentioned above are not decisive enough to achieve the high performance computing power that cell-behavior simulation programs actually need. The possibility of using multicore and GPU parallelism as a promising multiplatform and framework to develop new programming techniques to speed-up the computation time of simulations is just starting to be explored in the few last years. This paper presents a model that incorporates parallel processing, identifying the synchronization necessary for speeding up tumor growth simulations implemented in Java and C++ programming environments. The speed up improvement that specific parallel syntactic constructs, such as executors (thread pools) in Java, are studied. The new tumor growth parallel model is proved using implementations with Java and C++ languages on two different platforms: chipset Intel core i-X and a HPC cluster of processors at our university. The parallelization of Polesczuk and Enderling model (normally used by researchers in mathematical oncology) proposed here is analyzed with respect to performance gain. We intend to apply the model and overall parallelization technique presented here to solid tumors of specific affiliation such as prostate, breast, or colon. Our final objective is to set up a multiparadigm model capable of modelling angiogenesis, or the growth inhibition induced by chemotaxis, as well as the effect of therapies based on the presence of cytotoxic/cytostatic drugs.

Keywords: cellular automaton, tumor growth model, simulation, multicore and manycore programming, parallel programming, high performance computing, speed up

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Authors: Divya Vats, Sanjay Mahajani

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The clarification of sugarcane juice plays a pivotal role in the production of non-centrifugal sugar (NCS), profoundly influencing the quality of the final NCS product. In this study, we have investigated the kinetics and mathematical modeling of the batch clarification process. The turbidity of the clarified cane juice (NTU) emerges as the determinant of the end product’s color. Moreover, this parameter underscores the significance of considering other variables as performance indicators for accessing the efficacy of the clarification process. Temperature-controlled experiments were meticulously conducted in a laboratory-scale batch mode. The primary objective was to discern the essential and optimized parameters crucial for augmenting the clarity of cane juice. Additionally, we explored the impact of pH and flocculant loading on the kinetics. Particle Image Velocimetry (PIV) is employed to comprehend the particle-particle and fluid-particle interaction. This technique facilitated a comprehensive understanding, paving the way for the subsequent multiphase computational fluid dynamics (CFD) simulations using the Eulerian-Lagrangian approach in the Ansys fluent. Impressively, these simulations accurately replicated comparable velocity profiles. The final mechanism of this study helps to make a mathematical model and presents a valuable framework for transitioning from the traditional batch process to a continuous process. The ultimate aim is to attain heightened productivity and unwavering consistency in product quality.

Keywords: non-centrifugal sugar, particle image velocimetry, computational fluid dynamics, mathematical modeling, turbidity

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Authors: Narendra Akhadkar, Silvestre Cano, Christophe Gourru

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Injection-molded parts are widely used in power system protection products. One of the biggest challenges in an injection molding process is shrinkage and warpage of the molded parts. All these geometrical variations may have an adverse effect on the quality of the product, functionality, cost, and time-to-market. The situation becomes more challenging in the case of intricate shapes and in mass production using multi-cavity tools. To control the effects of shrinkage and warpage, it is very important to correctly find out the input parameters that could affect the product performance. With the advances in the computer-aided engineering (CAE), different tools are available to simulate the injection molding process. For our case study, we used the MoldFlow insight tool. Our aim is to predict the spread of the functional dimensions and geometrical variations on the part due to variations in the input parameters such as material viscosity, packing pressure, mold temperature, melt temperature, and injection speed. The input parameters may vary during batch production or due to variations in the machine process settings. To perform the accurate product assembly variation simulation, the first step is to perform an individual part variation simulation to render realistic tolerance ranges. In this article, we present a method to simulate part variations coming from the input parameters variation during batch production. The method is based on computer simulations and experimental validation using the full factorial design of experiments (DoE). The robustness of the simulation model is verified through input parameter wise sensitivity analysis study performed using simulations and experiments; all the results show a very good correlation in the material flow direction. There exists a non-linear interaction between material and the input process variables. It is observed that the parameters such as packing pressure, material, and mold temperature play an important role in spread on functional dimensions and geometrical variations. This method will allow us in the future to develop accurate/realistic virtual prototypes based on trusted simulated process variation and, therefore, increase the product quality and potentially decrease the time to market.

Keywords: correlation, molding process, tolerance, sensitivity analysis, variation simulation

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Authors: Hela Ayeb Mrabtini, Ghazi Bellakhal, Jamel Chahed

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The presence of the dispersed phase in gas-liquid bubbly flow considerably alters the liquid turbulence. The bubbles induce turbulent fluctuations that enhance the global liquid turbulence level and alter the mechanisms of turbulence. RANS modeling of uniformly sheared flows on an isolated sphere centered in a control volume is performed using first and second order turbulence closures. The sphere is placed in the production-dissipation equilibrium zone where the liquid velocity is set equal to the relative velocity of the bubbles. The void fraction is determined by the ratio between the sphere volume and the control volume. The analysis of the turbulence statistics on the control volume provides numerical results that are interpreted with regard to the effect of the bubbles wakes on the turbulence structure in uniformly sheared bubbly flow. We assumed for this purpose that at low void fraction where there is no hydrodynamic interaction between the bubbles, the single-phase flow simulation on an isolated sphere is representative on statistical average of a sphere network. The numerical simulations were firstly validated against the experimental data of bubbly homogeneous turbulence with constant shear and then extended to produce numerical results for a wide range of shear rates from 0 to 10 s^-1. These results are compared with our turbulence closure proposed for gas-liquid bubbly flows. In this closure, the turbulent stress tensor in the liquid is split into a turbulent dissipative part produced by the gradient of the mean velocity which also contains the turbulence generated in the bubble wakes and a pseudo-turbulent non-dissipative part induced by the bubbles displacements. Each part is determined by a specific transport equation. The simulations of uniformly sheared flows on an isolated sphere reproduce the mechanisms related to the turbulent part, and the numerical results are in perfect accordance with the modeling of the transport equation of the turbulent part. The reduction of second order turbulence closure provides a description of the modification of turbulence structure by the bubbles presence using a dimensionless number expressed in terms of two-time scales characterizing the turbulence induced by the shear and that induced by bubbles displacements. The numerical simulations carried out in the framework of a comprehensive analysis reproduce particularly the attenuation of the turbulent friction showed in the experimental results of bubbly homogeneous turbulence subjected to a constant shear.

Keywords: gas-liquid bubbly flows, homogeneous turbulence, turbulence closure, uniform shear

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Authors: Julia Cristina Bonaldo, Christophe L. Martin, Severine Romero Baivier, Stephane Mazerat

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Alumina refractories are commonly used in steel and foundry industries. These refractories are prepared through a powder metallurgy route. They are a mixture of hard alumina particles and graphite platelets embedded into a soft carbonic matrix (binder). The powder can be cold pressed isostatically or uniaxially, depending on the application. The compact is then fired to obtain the final product. The quality of the product is governed by the microstructure of the composite and by the process parameters. The compaction behavior and the mechanical properties of the fired product depend greatly on the amount of each phase, on their morphology and on the initial microstructure. In order to better understand the link between these parameters and the macroscopic behavior, we use the Discrete Element Method (DEM) to simulate the compaction process and the fracture behavior of the fired composite. These simulations are coupled with well-designed experiments. Four mixes with various amounts of Al₂O₃ and binder were tested both experimentally and numerically. In DEM, each particle is modelled and the interactions between particles are taken into account through appropriate contact or bonding laws. Here, we model a bimodal mixture of large Al₂O₃ and small Al₂O₃ covered with a soft binder. This composite is itself mixed with graphite platelets. X-ray tomography images are used to analyze the morphologies of the different components. Large Al₂O₃ particles and graphite platelets are modelled in DEM as sets of particles bonded together. The binder is modelled as a soft shell that covers both large and small Al₂O₃ particles. When two particles with binder indent each other, they first interact through this soft shell. Once a critical indentation is reached (towards the end of compaction), hard Al₂O₃ - Al₂O₃ contacts appear. In accordance with experimental data, DEM simulations show that the amount of Al₂O₃ and the amount of binder play a major role for the compaction behavior. The graphite platelets bend and break during the compaction, also contributing to the macroscopic stress. Firing step is modeled in DEM by ascribing bonds to particles which contact each other after compaction. The fracture behavior of the compacted mixture is also simulated and compared with experimental data. Both diametrical tests (Brazilian tests) and triaxial tests are carried out. Again, the link between the amount of Al₂O₃ particles and the fracture behavior is investigated. The methodology described here can be generalized to other particulate materials that are used in the ceramic industry.

Keywords: cold compaction, composites, discrete element method, refractory materials, x-ray tomography

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Authors: Han Gul Lee

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When water treatments utilities are designed, an initial construction site risk assessment is conducted. This helps us to understand general safety risks that each utility needs to be complemented in the designing stage. Once it’s built, an additional risk reassessment process secures and supplements its disaster management and response plan. Because of its constantly changing surroundings with city renovation and developments, the degree of various risks that each facility has to face changes. Therefore, to improve the preparedness for spill incidents or disasters, emergency managers should run spill simulations with the available scientific technologies. This research used a two-dimensional flow routing model to simulate its spill disaster scenario based on its digital elevation model (DEM) collected with drone technologies. The results of the simulations can help emergency managers to supplement their response plan with concrete situational awareness in advance. Planning based on this simulation model minimizes its potential loss and damage when an incident like earthquakes man-made disaster happens, which could eventually be a threat in a public health context. This pilot research provides an additional paradigm to increase the preparedness to spill disasters. Acknowledgment: This work was supported by Korea Environmental Industry & Technology Institute (KEITI) through Environmental R&D Project on the Disaster Prevention of Environmental Facilities Program funded by Korea Ministry of Environment (MOE) (No.202002860001).

Keywords: risk assessment, disaster management, water treatment utilities, situational awareness, drone technologies

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