Search results for: computational simulations

Authors: Pooja Verma, Sumana Ghosh

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There is a growing need for alternative way of power generation worldwide. The reason can be attributed to limited resources of fossil fuels, environmental pollution, increasing cost of conventional fuels, and lower efficiency of conversion of energy in existing systems. In this context, one of the potential alternatives for power generation is wave energy. However, it is difficult to estimate the amount of electrical energy generation in an irregular sea condition by experiment and or analytical methods. Therefore in this work, a numerical wave tank is developed using the computational fluid dynamics software Open FOAM. In this software a specific utility known as waves2Foam utility is being used to carry out the simulation work. The computational domain is a tank of dimension: 5m*1.5m*1m with a floating object of dimension: 0.5m*0.2m*0.2m. Regular waves are generated at the inlet of the wave tank according to Stokes second order theory. The main objective of the present study is to validate the numerical model against existing experimental data. It shows a good matching with the existing experimental data of floater displacement. Later the model is exploited to estimate energy extraction due to the movement of such a point absorber in real sea conditions. Scale down the wave properties like wave height, wave length, etc. are used as input parameters. Seasonal variations are also considered.

Keywords: OpenFOAM, numerical wave tank, regular waves, floating object, point absorber

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Authors: Chiu-Neng Su, Santhanamoorthi Nachimuthu, Jyh-Chiang Jiang

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In lithium-ion batteries (LIBs) the solid–electrolyte interphase (SEI) layer, which forms on the anode surface, plays a crucial role in stabilizing battery performance. Over the past two decades, efforts to enhance LIB electrolytes have primarily focused on refining the quality of SEI components. Despite these endeavors, several observed phenomena remain inadequately improved the SEI layer. Consequently, there has been a significant surge in research interest regarding the behavior of electrolyte solvation structures to elucidate improvements in battery performance. Thus, in this study, we aimed to explore the solvation structures of LiPF₆ in a mixture of organic solvents, tetrahydrofuran (THF) and 2-methyl-tetrahydrofuran (MTHF) using ab-initio molecular dynamics (AIMD) simulations. Our work investigated the solvation structure of electrolytes with different salt concentrations: low-concentration electrolyte (1.0M LiPF6 in 1:1v/v mixture of THF and MTHF), and high-concentration electrolyte (2.0M LiPF₆ in 1:1v/v mixture of THF and MTHF) and compared them with that of conventional electrolyte (1.0M LiPF₆ in 1:1v/v mixture of ethylene carbonate (EC) and dimethyl carbonate (DMC)). Furthermore, the reduction stability of Li+ solvation structures in these electrolyte systems are investigated. It is found that the first solvation shell of Li+ primary consists of THF. We also analyzed the molecular orbital energy levels to understand the reducing stability of these solvents. Compared with the solvation sheath of commercial electrolyte, the THF/MTHF-containing electrolytes have a higher lowest unoccupied molecular orbital (LUMO) energy level, resulting in improved reduction and interface stability. It has been shown that Li-Al alloy can significantly improve cycle life and promote the formation of a dense SEI layer. Therefore, this study aims to construct the solvation structures obtained from calculations of the pure electrolyte system on the surface of Al-Li alloy. Additionally, AIMD simulations will be conducted to investigate chemical reactions at the interface. This investigation aims to elucidate the composition of the SEI layer formed. Furthermore, Bader charges are used to determine the origin and flow of electrons, thereby revealing the sequence of reduction reactions for generating SEI layers.

Keywords: lithium, aluminum, alloy, battery, solvation structure

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Authors: Nitin Dewangan, Nitin Kattula, Megha Anawat

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Hydraulic reservoir is the key component in the mobile construction vehicles; most of the off-road earth moving construction machinery requires bigger side hydraulic reservoirs. Their reservoir construction is very much non-uniform and designers used such design to utilize the space available under the vehicle. There is no way to find out the space utilization of the reservoir by oil and validity of design except virtual simulation. Computational fluid dynamics (CFD) helps to predict the reservoir space utilization by vortex mapping, path line plots and dwell time prediction to make sure the design is valid and efficient for the vehicle. The dwell time acceptance criteria for effective reservoir design is 15 seconds. The paper will describe the hydraulic reservoir simulation which is carried out using CFD tool acuSolve using automated mesh strategy. The free surface flow and moving reference mesh is used to define the oil flow level inside the reservoir. The first baseline design is not able to meet the acceptance criteria, i.e., dwell time below 15 seconds because the oil entry and exit ports were very close. CFD is used to redefine the port locations for the reservoir so that oil dwell time increases in the reservoir. CFD also proposed baffle design the effective space utilization. The final design proposed through CFD analysis is used for physical validation on the machine.

Keywords: reservoir, turbulence model, transient model, level set, free-surface flow, moving frame of reference

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Authors: Mateen A Khan, Taj Mohammad, Md. Imtaiyaz Hassan

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Alzheimer’s disease is characterized by the accumulation of the processing products of the amyloid beta peptide cleaved by amyloid precursor protein (APP). Iron increases the synthesis of amyloid beta peptides, which is why iron is present in Alzheimer's disease patients' amyloid plaques. Iron misregulation in the brain is linked to the overexpression of APP protein, which is directly related to amyloid-β aggregation in Alzheimer’s disease. The APP 5'-UTR region encodes a functional iron-responsive element (IRE) stem-loop that represents a potential target for modulating amyloid production. Targeted regulation of APP gene expression through the modulation of 5’-UTR sequence function represents a novel approach for the potential treatment of AD because altering APP translation can be used to improve both the protective brain iron balance and provide anti-amyloid efficacy. The molecular docking analysis of APP IRE RNA with eukaryotic translation initiation factors yields several models exhibiting substantial binding affinity. The finding revealed that the interaction involved a set of functionally active residues within the binding sites of eIF4F. Notably, APP IRE RNA and eIF4F interaction were stabilized by multiple hydrogen bonds with residues of APP IRE RNA and eIF4F. It was evident that APP IRE RNA exhibited a structural complementarity that tightly fit within binding pockets of eIF4F. The simulation studies further revealed the stability of the complexes formed between RNA and eIF4F, which is crucial for assessing the strength of these interactions and subsequent roles in the pathophysiology of Alzheimer’s disease. In addition, MD simulations would capture conformational changes in the IRE RNA and protein molecules during their interactions, illustrating the mechanism of interaction, conformational change, and unbinding events and how it may affect aggregation propensity and subsequent therapeutic implications. Our binding studies correlated well with the translation efficiency of APP mRNA. Overall, the outcome of this study suggests that the genomic modification and/or inhibiting the expression of amyloid protein by targeting APP IRE RNA can be a viable strategy to identify potential therapeutic targets for AD and subsequently be exploited for developing novel therapeutic approaches.

Keywords: Alzheimer's disease, Protein-RNA interaction analysis, molecular docking simulations, conformational dynamics, binding stability, binding kinetics, protein synthesis.

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Authors: Neda Azimi, Masoud Rahimi, Faezeh Mohammadi

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Computational fluid dynamics (CFD) simulation was performed to investigate the effect of ferrofluid stimulation on hydrodynamic and mass transfer characteristics of two immiscible liquid phases in a Y-micromixer. The main purpose of this work was to develop a numerical model that is able to simulate hydrodynamic of the ferrofluid flow under magnetic field and determine its effect on mass transfer characteristics. A uniform external magnetic field was applied perpendicular to the flow direction. The volume of fluid (VOF) approach was used for simulating the multiphase flow of ferrofluid and two-immiscible liquid flows. The geometric reconstruction scheme (Geo-Reconstruct) based on piecewise linear interpolation (PLIC) was used for reconstruction of the interface in the VOF approach. The mass transfer rate was defined via an equation as a function of mass concentration gradient of the transported species and added into the phase interaction panel using the user-defined function (UDF). The magnetic field was solved numerically by Fluent MHD module based on solving the magnetic induction equation method. CFD results were validated by experimental data and good agreements have been achieved, which maximum relative error for extraction efficiency was about 7.52 %. It was showed that ferrofluid actuation by a magnetic field can be considered as an efficient mixing agent for liquid-liquid two-phase mass transfer in microdevices.

Keywords: CFD modeling, hydrodynamic, micromixer, ferrofluid, mixing

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Authors: Jugoslav Jokovic, Tijana Dimitrijevic, Nebojsa Doncov

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The goal of this paper is to investigate the possibilities and effectiveness of the TLM (Transmission Line Matrix) method for modelling of up-to-date microstrip antennas with circular geometry that have significant application in modern wireless communication systems. The coaxially fed microstrip antenna configurations with circular patch are analyzed by using the in-house 3DTLMcyl_cw solver based on computational electromagnetic TLM method adapted to the cylindrical grid and enhanced with the compact wire model. Opposed to the widely used rectangular TLM mesh, where a staircase approximation has to be used to describe curved boundaries, precise modelling of circular boundaries can be accomplished in the cylindrical grid irrespective of the mesh resolution. Using the compact wire model incorporated in cylindrical mesh, it is possible to model coaxial feed and include the influence of the real excitation in the antenna model. The conventional and inverted configuration of a coaxially fed circular patch antenna are considered, comparing the resonances obtained using TLM cylindrical model with results reached by the corresponding model in a rectangular grid as well as with experimental ones. Bearing in mind that accuracy of simulated results depends on a relevantly created model, besides structure geometry and dimensions, it is important to consider additional modelling issues, regarding appropriate mesh resolution and a relevant extension of a mesh around the considered structure that would provide convergence of the results.

Keywords: computational electromagnetic, coaxial feed, microstrip antenna, TLM modelling

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Authors: R. Horchani

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Optical pumping technique with laser fields combined with photo-association of ultra-cold atoms leads to control on demand the vibrational and/or the rotational population of molecules. Here, we review the basic concepts and main steps should be followed, including the excitation schemes and detection techniques we use to achieve the ro-vibrational cooling of Cs2 molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments since they allow the optimization of several important experimental parameters.

Keywords: cold molecule, photo-association, optical pumping, vibrational and rotational cooling

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Authors: Djamila Nebbali, Rezki Nebbali, Ahmed Ouibrahim

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This study focuses on the cooling of a photovoltaic panel (PV). Indeed, the cooling improves the conversion capacity of this one and maintains, under extreme conditions of air temperature, the panel temperature at an appreciable level which avoids the altering. To do this, a fan provides forced circulation of air. Because the fan is supplied by the panel, it is necessary to determine the optimum operating point that unites efficiency of the PV with the consumption of the fan. For this matter, numerical simulations are performed at varying mass flow rates of air, under two extreme air temperatures (50°C, 25°C) and a fixed solar radiation (1000 W.m2) in a case of no wind.

Keywords: energy conversion, efficiency, balance energy, solar cell

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Authors: M. Sharifi, M. Mirzaii, F. Bolourinovin, H. Yousefnia, M. Akbari, K. Yousefi-Mojir

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A multilayer passive shield composed of low-activity lead (Pb), copper (Cu), tin (Sn) and iron (Fe) was designed and manufactured for a coaxial HPGe detector placed at a surface laboratory for reducing background radiation and radiation dose to the personnel. The performance of the shield was evaluated and efficiency curves of the detector were plotted by using of the various standard sources in different distances. Monte Carlo simulations and a set of TLD chips were used for dose estimation in two distances of 20 and 40 cm. The results show that the shield reduced background spectrum and the personnel dose more than 95%.

Keywords: HPGe shield, background count, personnel dose, efficiency curve

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Authors: Soumya Bhattacharjya, Avinandan Sahoo, Gaurav Datta

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Wind fragility analysis of chimney is often carried out disregarding temperature effect. However, the combined effect of wind and temperature is the most critical limit state for chimney design. Hence, in the present paper, an efficient fragility analysis for concrete chimney is explored under combined wind and temperature effect. Wind time histories are generated by Davenports Power Spectral Density Function and using Weighed Amplitude Wave Superposition Technique. Fragility analysis is often carried out in full Monte Carlo Simulation framework, which requires extensive computational time. Thus, in the present paper, an efficient adaptive metamodelling technique is adopted to judiciously approximate limit state function, which will be subsequently used in the simulation framework. This will save substantial computational time and make the approach computationally efficient. Uncertainty in wind speed, wind load related parameters, and resistance-related parameters is considered. The results by the full simulation approach, conventional metamodelling approach and proposed adaptive metamodelling approach will be compared. Effect of disregarding temperature in wind fragility analysis will be highlighted.

Keywords: adaptive metamodelling technique, concrete chimney, fragility analysis, stochastic extreme wind load, temperature effect

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Authors: Alok Khaware, Vinay Kumar Gupta, Jean Noel Pederzani

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Lifeboat launching from marine vessel or offshore platform is one of the important areas of research in offshore applications. With the advancement of computational fluid dynamic simulation (CFD) technology to solve fluid induced motions coupled with Six Degree of Freedom (6DOF), rigid body dynamics solver, it is now possible to predict the motion of the lifeboat precisely in different challenging conditions. Traditionally dynamic remeshing approach is used to solve this kind of problems, but remeshing approach has some bottlenecks to control good quality mesh in transient moving mesh cases. In the present study, an overset method with higher-order interpolation is used to simulate a lifeboat launched from an offshore platform into calm water, and volume of fluid (VOF) method is used to track free surface. Overset mesh consists of a set of overlapping component meshes, which allows complex geometries to be meshed with lesser effort. Good quality mesh with local refinement is generated at the beginning of the simulation and stay unchanged throughout the simulation. Overset mesh accuracy depends on the precise interpolation technique; the present study includes a robust and accurate least square interpolation method and results obtained with overset mesh shows good agreement with experiment.

Keywords: computational fluid dynamics, free surface flow, lifeboat launching, overset mesh, volume of fluid

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Authors: Bashar Mahmoud, Lee Mortimer, Michael Fairweather

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New methods have recently been introduced to improve the thermal property values of molten nitrate salts (a binary mixture of NaNO3:KNO3in 60:40 wt. %), by doping them with minute concentration of nanoparticles in the range of 0.5 to 1.5 wt. % to form the so-called: Nano-heat-transfer-fluid, apt for thermal energy transfer and storage applications. The present study aims to assess the stability of these nanofluids using the advanced computational modelling technique, Lagrangian particle tracking. A multi-phase solid-liquid model is used, where the motion of embedded nanoparticles in the suspended fluid is treated by an Euler-Lagrange hybrid scheme with fixed time stepping. This technique enables measurements of various multi-scale forces whose characteristic (length and timescales) are quite different. Two systems are considered, both consisting of 50 nm Al2O3 ceramic nanoparticles suspended in fluids of different density ratios. This includes both water (5 to 95 °C) and molten nitrate salt (220 to 500 °C) at various volume fractions ranging between 1% to 5%. Dynamic properties of both phases are coupled to the ambient temperature of the fluid suspension. The three-dimensional computational region consists of a 1μm cube and particles are homogeneously distributed across the domain. Periodic boundary conditions are enforced. The particle equations of motion are integrated using the fourth order Runge-Kutta algorithm with a very small time-step, Δts, set at 10-11 s. The implemented technique demonstrates the key dynamics of aggregated nanoparticles and this involves: Brownian motion, soft-sphere particle-particle collisions, and Derjaguin, Landau, Vervey, and Overbeek (DLVO) forces. These mechanisms are responsible for the predictive model of aggregation of nano-suspensions. An energy transport-based method of predicting the thermal conductivity of the nanofluids is also used to determine thermal properties of the suspension. The simulation results confirms the effectiveness of the technique. The values are in excellent agreement with the theoretical and experimental data obtained from similar studies. The predictions indicates the role of Brownian motion and DLVO force (represented by both the repulsive electric double layer and an attractive Van der Waals) and its influence in the level of nanoparticles agglomeration. As to the nano-aggregates formed that was found to play a key role in governing the thermal behavior of nanofluids at various particle concentration. The presentation will include a quantitative assessment of these forces and mechanisms, which would lead to conclusions about nanofluids, heat transfer performance and thermal characteristics and its potential application in solar thermal energy plants.

Keywords: thermal energy storage, molten salt, nano-fluids, multi-scale computational modelling

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Authors: L. Grinis, N. Lubashevsky, Y. Ostrovski

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A jet pump is a type of pump that accelerates the flow of a secondary fluid (driven fluid) by introducing a motive fluid with high velocity into a converging-diverging nozzle. Jet pumps are also known as adductors or ejectors depending on the motivator phase. The ejector's motivator is of a gaseous nature, usually steam or air, while the educator's motivator is a liquid, usually water. Jet pumps are devices that use air bubbles and are widely used in wastewater treatment processes. In this work, we will discuss about the characteristics of the jet pump and the computational simulation of this device. To find the optimal angle and depth for the air pipe, so as to achieve the maximal air volumetric flow rate, an experimental apparatus was constructed to ascertain the best geometrical configuration for this new type of jet pump. By using 3D printing technology, a series of jet pumps was printed and tested whilst aspiring to maximize air flow rate dependent on angle and depth of the air pipe insertion. The experimental results show a major difference of up to 300% in performance between the different pumps (ratio of air flow rate to supplied power) where the optimal geometric model has an insertion angle of 60⁰ and air pipe insertion depth ending at the center of the mixing chamber. The differences between the pumps were further explained by using CFD for better understanding the reasons that affect the airflow rate. The validity of the computational simulation and the corresponding assumptions have been proved experimentally. The present research showed high degree of congruence with the results of the laboratory tests. This study demonstrates the potential of using of the jet pump in many practical applications.

Keywords: air bubbles, CFD simulation, jet pump, applications

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Authors: Wayde Veldman, Ozlem T. Bishop, Igor Polikarpov

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In bacteria, mono and disaccharides are phosphorylated during uptake into the cell via the widely used phosphoenolpyruvate (PEP)-dependent phosphotransferase transport system. As an initial step in the phosphorylated disaccharide metabolism pathway, certain glycoside hydrolase family 1 (GH1) enzymes play a crucial role in releasing phosphorylated and non-phosphorylated monosaccharides. However, structural determinants for the specificity of these enzymes still need to be clarified. GH1 enzymes are known to have a wide array of functions. According to the CAZy database, there are twenty-one different enzymatic activities in the GH1 family. Here, the structure and substrate specificity of a GH1 enzyme from Bacillus licheniformis, hereafter known as BlBglH, was investigated. The sequence of the enzyme BlBglH was compared to the sequences of other characterized GH1 enzymes using sequence alignment, sequence identity calculations, phylogenetic analysis, and motif discovery. Through these various analyses, BlBglH was found to have sequence features characteristic of the 6-phospho-β-glucosidase activity enzymes. Additionally, motif and structure comparisons of the three most commonly studied GH1 enzyme-activities revealed a shared loop amongst the different structures that consist of different sequence motifs – this loop is thought to guide specific substrates (depending on activity) towards the active-site. To further affirm BlBglH enzyme activity, molecular docking and molecular dynamics simulations were performed. Docking was carried out using 6-phospho-β-glucosidase enzyme-activity positive (p-Nitrophenyl-beta-D-glucoside-6-phosphate) and negative (p-Nitrophenyl-beta-D-galactoside-6-phosphate) control ligands, followed by 400 ns molecular dynamics simulations. The positive-control ligand maintained favourable interactions within the active site until the end of the simulation. The negative-control ligand was observed exiting the enzyme at 287 ns. Binding free energy calculations showed that the positive-control complex had a substantially more favourable binding energy compared to the negative-control complex. Jointly, the findings of this study suggest that the BlBglH enzyme possesses 6-phospho-β-glucosidase enzymatic activity.

Keywords: 6-P-β-glucosidase, glycoside hydrolase 1, molecular dynamics, sequence analysis, substrate specificity

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Authors: Vasujeet Singh, Pruthiviraj Nemalipuri, Vivek Vitankar, Harish Chandra Das

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For the correct prediction of thermal and hydraulic performance (bed voidage, suspension density, pressure drop, heat transfer, and combustion kinetics), one should incorporate the correct parameters in the computational fluid dynamics simulation of a fluidized bed gasifier. Scarcity of fossil fuels, and to fulfill the energy demand of the increasing population, researchers need to shift their attention to the alternative to fossil fuels. The current research work focuses on hydrodynamics behavior and gasification of sawdust inside a 2D industrial scale FBG using the Eulerian-Eulerian multifluid model. The present numerical model is validated with experimental data. Further, this model extended for the prediction of gasification characteristics of sawdust by incorporating eight heterogeneous moisture release, volatile cracking, tar cracking, tar oxidation, char combustion, CO₂ gasification, steam gasification, methanation reaction, and five homogeneous oxidation of CO, CH₄, H₂, forward and backward water gas shift (WGS) reactions. In the result section, composition of gasification products is analyzed, along with the hydrodynamics of sawdust and sand phase, heat transfer between the gas, sand and sawdust, reaction rates of different homogeneous and heterogeneous reactions is being analyzed along the height of the domain.

Keywords: devolatilization, Eulerian-Eulerian, fluidized bed gasifier, mathematical modelling, sawdust gasification

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Authors: Amit Gill, Lalith Wijerathne, Sebastian Poledna

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This research presents the details of the implementation of high performance computing (HPC) extension of agent-based economic models (ABEMs) to simulate hundreds of millions of heterogeneous agents. ABEMs offer an alternative approach to study the economy as a dynamic system of interacting heterogeneous agents, and are gaining popularity as an alternative to standard economic models. Over the last decade, ABEMs have been increasingly applied to study various problems related to monetary policy, bank regulations, etc. When it comes to predicting the effects of local economic disruptions, like major disasters, changes in policies, exogenous shocks, etc., on the economy of the country or the region, it is pertinent to study how the disruptions cascade through every single economic entity affecting its decisions and interactions, and eventually affect the economic macro parameters. However, such simulations with hundreds of millions of agents are hindered by the lack of HPC enhanced ABEMs. In order to address this, a scalable Distributed Memory Parallel (DMP) implementation of ABEMs has been developed using message passing interface (MPI). A balanced distribution of computational load among MPI-processes (i.e. CPU cores) of computer clusters while taking all the interactions among agents into account is a major challenge for scalable DMP implementations. Economic agents interact on several random graphs, some of which are centralized (e.g. credit networks, etc.) whereas others are dense with random links (e.g. consumption markets, etc.). The agents are partitioned into mutually-exclusive subsets based on a representative employer-employee interaction graph, while the remaining graphs are made available at a minimum communication cost. To minimize the number of communications among MPI processes, real-life solutions like the introduction of recruitment agencies, sales outlets, local banks, and local branches of government in each MPI-process, are adopted. Efficient communication among MPI-processes is achieved by combining MPI derived data types with the new features of the latest MPI functions. Most of the communications are overlapped with computations, thereby significantly reducing the communication overhead. The current implementation is capable of simulating a small open economy. As an example, a single time step of a 1:1 scale model of Austria (i.e. about 9 million inhabitants and 600,000 businesses) can be simulated in 15 seconds. The implementation is further being enhanced to simulate 1:1 model of Euro-zone (i.e. 322 million agents).

Keywords: agent-based economic model, high performance computing, MPI-communication, MPI-process

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Authors: Ana Julia C. Kfouri

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A prerequisite of any building design is to provide security to the users, taking the climate and its physical and physical-geometrical variables into account. It is also important to highlight the relevance of the right material elements, which arise between the person and the agent, and must provide improved thermal comfort conditions and low environmental impact. Furthermore, technology is constantly advancing, as well as computational simulations for projects, and they should be used to develop sustainable building and to provide higher quality of life for its users. In relation to comfort, the more satisfied the building users are, the better their intellectual performance will be. Based on that, the study of thermal comfort in educational buildings is of relative relevance, since the thermal characteristics in these environments are of vital importance to all users. Moreover, educational buildings are large constructions and when they are poorly planned and executed they have negative impacts to the surrounding environment, as well as to the user satisfaction, throughout its whole life cycle. In this line of thought, to evaluate university classroom conditions, it was accomplished a detailed case study on the thermal comfort situation at Federal University of Parana (UFPR). The main goal of the study is to perform a thermal analysis in three classrooms at UFPR, in order to address the subjective and physical variables that influence thermal comfort inside the classroom. For the assessment of the subjective components, a questionnaire was applied in order to evaluate the reference for the local thermal conditions. Regarding the physical variables, it was carried out on-site measurements, which consist of performing measurements of air temperature and air humidity, both inside and outside the building, as well as meteorological variables, such as wind speed and direction, solar radiation and rainfall, collected from a weather station. Then, a computer simulation based on results from the EnergyPlus software to reproduce air temperature and air humidity values of the three classrooms studied was conducted. The EnergyPlus outputs were analyzed and compared with the on-site measurement results to be possible to come out with a conclusion related to the local thermal conditions. The methodological approach included in the study allowed a distinct perspective in an educational building to better understand the classroom thermal performance, as well as the reason of such behavior. Finally, the study induces a reflection about the importance of thermal comfort for educational buildings and propose thermal alternatives for future projects, as well as a discussion about the significant impact of using computer simulation on engineering solutions, in order to improve the thermal performance of UFPR’s buildings.

Keywords: computer simulation, educational buildings, EnergyPlus, humidity, temperature, thermal comfort

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Authors: Liliana Rusu

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The goal of the proposed work is to provide a more comprehensive picture of the wind and wave climate in the Romanian nearshore, using the results provided by numerical models. The Romanian coastal environment is located in the western side of the Black Sea, the more energetic part of the sea, an area with heavy maritime traffic and various offshore operations. Information about the wind and wave climate in the Romanian waters is mainly based on observations at Gloria drilling platform (70 km from the coast). As regards the waves, the measurements of the wave characteristics are not so accurate due to the method used, being also available for a limited period. For this reason, the wave simulations that cover large temporal and spatial scales represent an option to describe better the wave climate. To assess the wind climate in the target area spanning 1992–2016, data provided by the NCEP-CFSR (U.S. National Centers for Environmental Prediction - Climate Forecast System Reanalysis) and consisting in wind fields at 10m above the sea level are used. The high spatial and temporal resolution of the wind fields is good enough to represent the wind variability over the area. For the same 25-year period, as considered for the wind climate, this study characterizes the wave climate from a wave hindcast data set that uses NCEP-CFSR winds as input for a model system SWAN (Simulating WAves Nearshore) based. The wave simulation results with a two-level modelling scale have been validated against both in situ measurements and remotely sensed data. The second level of the system, with a higher resolution in the geographical space (0.02°×0.02°), is focused on the Romanian coastal environment. The main wave parameters simulated at this level are used to analyse the wave climate. The spatial distributions of the wind speed, wind direction and the mean significant wave height have been computed as the average of the total data. As resulted from the amount of data, the target area presents a generally moderate wave climate that is affected by the storm events developed in the Black Sea basin. Both wind and wave climate presents high seasonal variability. All the results are computed as maps that help to find the more dangerous areas. A local analysis has been also employed in some key locations corresponding to highly sensitive areas, as for example the main Romanian harbors.

Keywords: numerical simulations, Romanian nearshore, waves, wind

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Authors: B. Moueddene, B. Labbaci, L. Missoum, R. Abdeldjebar

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Quality estimation of the experimental simulation of boundary conditions is one of the problems encountered while performing an experimental program. In fact, it is not easy to estimate directly the effective influence of these simulations on the results of experimental investigation. The aim of this is article to evaluate the effect of boundary conditions uncertainties on structure response, using the change of the dynamics characteristics. The experimental models used and the correlation by the Frequency Domain Assurance Criterion (FDAC) allowed an interpretation of the change in the dynamic characteristics. The application of this strategy to stratified composite structures (glass/ polyester) has given satisfactory results.

Keywords: vibration, composite, endommagement, correlation

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Authors: Saman Mostafazadeh-Fard, Zohrab Samani, Kenneth Suazo

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Agricultural ditch liners are used to prevent soil erosion and reduce seepage losses. This paper introduced an approach to validate a computational fluid dynamics (CFD) platform FLOW-3D code and its use to design a flow-regulating corrugated agricultural ditch liner system (Smart Ditch (SM)). Hydrodynamic and sediment transport analyses were performed on the proposed liner flow using the CFD platform FLOW-3D code. The code's hydrodynamic and scour and sediment transport models were calibrated and validated using lab data with an accuracy of 94 % and 95%, respectively. The code was then used to measure hydrodynamic parameters of sublayer turbulent intensity, kinetic energy, dissipation, and packed sediment mass normalized with respect to sublayer flow velocity. Sublayer turbulent intensity, kinetic energy, and dissipation in the SM flow were significantly higher than CR flow. An alternative corrugated liner was also designed, and sediment transport was measured and compared to SM and CR flows. Normalized packed sediment mass with respect to average sublayer flow velocity was 27.8 % lower in alternative flow compared to SM flow. CFD platform FLOW-3D code could effectively be used to design corrugated ditch liner systems and perform hydrodynamic and sediment transport analysis under various corrugation designs.

Keywords: CFD, hydrodynamic, sediment transport, ditch, liner design

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Authors: Palingba Aimé Marie Doilkom, Mahamadou Koïta, Jean-michel Vouillamoz, Angelbert Biaou

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Most African populations rely on groundwater in rural areas for their consumption. Indeed, in the face of climate change and strong demographic growth, groundwater, particularly in the basement, is increasingly in demand. The question of the sustainability of water resources in this type of environment is therefore becoming a major issue. Groundwater recharge can be natural or artificial. Unlike natural recharge, which often results from the natural infiltration of surface water (e.g. a share of rainfall), artificial recharge consists of causing water infiltration through appropriate developments to artificially replenish the water stock of an aquifer. Artificial recharge is, therefore, one of the measures that can be implemented to secure water supply, combat the effects of climate change, and, more generally, contribute to improving the quantitative status of groundwater bodies. It is in this context that the present research is conducted with the aim of developing artificial recharge in order to contribute to the sustainability of basement aquifers in a context of climatic variability and constantly increasing water needs of populations. In order to achieve the expected results, it is therefore important to determine the characteristics of the infiltration basins and to identify the areas suitable for their implementation. The geometry of the aquifer was reproduced, and the hydraulic properties of the aquifer were collected and characterized, including boundary conditions, hydraulic conductivity, effective porosity, recharge, Van Genuchten parameters, and saturation indices. The aquifer of the Sanon experimental site is made up of three layers, namely the saprolite, the fissured horizon, and the healthy basement. Indeed, the saprolite and the fissured medium were considered for the simulations. The first results with FEFLOW model show that the water table reacts continuously for the first 100 days before stabilizing. The hydraulic charge increases by an average of 1 m. The further away from the basin, the less the water table reacts. However, if a variable hydraulic head is imposed on the basins, it can be seen that the response of the water table is not uniform over time. The lower the basin hydraulic head, the less it affects the water table. These simulations must be continued by improving the characteristics of the basins in order to obtain the appropriate characteristics for a good recharge.

Keywords: basement area, FEFLOW, infiltration basin, MAR

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Authors: Aprajeeta Jha, Punyadarshini P. Tripathy

Abstract:

Drying technologies for various food processing operations shares an inevitable linkage with energy, cost and environmental sustainability. Hence, solar drying of food grains has become imperative choice to combat duo challenges of meeting high energy demand for drying and to address climate change scenario. But performance and reliability of solar dryers depend hugely on sunshine period, climatic conditions, therefore, offer a limited control over drying conditions and have lower efficiencies. Solar drying technology, supported by Photovoltaic (PV) power plant and hybrid type solar air collector can potentially overpower the disadvantages of solar dryers. For development of such robust hybrid dryers; to ensure quality and shelf-life of paddy grains the optimization of process parameter becomes extremely critical. Investigation of the moisture distribution profile within the grains becomes necessary in order to avoid over drying or under drying of food grains in hybrid solar dryer. Computational simulations based on finite element modeling can serve as potential tool in providing a better insight of moisture migration during drying process. Hence, present work aims at optimizing the process parameters and to develop a 3-dimensional (3D) finite element model (FEM) for predicting moisture profile in paddy during solar drying. COMSOL Multiphysics was employed to develop a 3D finite element model for predicting moisture profile. Furthermore, optimization of process parameters (power level, air velocity and moisture content) was done using response surface methodology in design expert software. 3D finite element model (FEM) for predicting moisture migration in single kernel for every time step has been developed and validated with experimental data. The mean absolute error (MAE), mean relative error (MRE) and standard error (SE) were found to be 0.003, 0.0531 and 0.0007, respectively, indicating close agreement of model with experimental results. Furthermore, optimized process parameters for drying paddy were found to be 700 W, 2.75 m/s at 13% (wb) with optimum temperature, milling yield and drying time of 42˚C, 62%, 86 min respectively, having desirability of 0.905. Above optimized conditions can be successfully used to dry paddy in PV integrated solar dryer in order to attain maximum uniformity, quality and yield of product. PV-integrated hybrid solar dryers can be employed as potential and cutting edge drying technology alternative for sustainable energy and food security.

Keywords: finite element modeling, moisture migration, paddy grain, process optimization, PV integrated hybrid solar dryer

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Authors: A. Archibong-Eso, J. Shi, Y Baba, S. Alagbe, W. Yan, H. Yeung

Abstract:

This study presents over 100 experiments conducted in a 25.4 mm internal diameter (ID) horizontal pipeline. Oil viscosity ranging from 3.5 Pa.s–5.0 Pa.s are used with superficial velocities of oil and water ranging from 0.06 to 0.55 m/s and 0.01 m/s to 1.0 m/s, respectively. Pressure gradient measurements and flow pattern observations are discussed. Numerical simulation of some flow conditions is performed using the commercial CFD code ANSYS Fluent® and the simulation results are compared with experimental results. Results indicate that CFD numerical simulation performed moderately well in predicting the flow configurations observed in this study while discrepancies were observed in the pressure gradient predictions.

Keywords: flow patterns, plug, pressure gradient, rivulet

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Authors: Majid Farsadrooh, Mehran Feizi-Dehnayebi

Abstract:

Serum albumin is the most abundant protein that is present in the circulatory system of a wide variety of organisms. Although it is a significant macromolecule, it can contribute to osmotic blood pressure and also, plays a superior role in drug disposition and efficiency. Molecular docking simulation can improve in silico drug design and discovery procedures to propound a lead compound and develop it from the discovery step to the clinic. In this study, the molecular docking simulation was applied to select a lead molecule through an investigation of the interaction of the two anticancer drugs (Alitretinoin and Abemaciclib) with Human Serum Albumin (HSA). Then, a series of new compounds (a-e) were suggested using lead molecule modification. Density functional theory (DFT) including MEP map and HOMO-LUMO analysis were used for the newly proposed compounds to predict the reactivity zones on the molecules, stability, and chemical reactivity. DFT calculation illustrated that these new compounds were stable. The estimated binding free energy (ΔG) values for a-e compounds were obtained as -5.78, -5.81, -5.95, -5,98, and -6.11 kcal/mol, respectively. Finally, the pharmaceutical properties and toxicity of these new compounds were estimated through OSIRIS DataWarrior software. The results indicated no risk of tumorigenic, irritant, or reproductive effects and mutagenicity for compounds d and e. As a result, compounds d and e, could be selected for further study as potential therapeutic candidates. Moreover, employing molecular docking simulation with the prediction of pharmaceutical properties helps to discover new potential drug compounds.

Keywords: drug design, anticancer, computational studies, DFT analysis

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Authors: Moncayo Donoso Miguelangel, Guevara Morales Johana, Kalenia Flores Kalenia, Barrera Avellaneda Luis Alejandro, Garzon Alvarado Diego Alexander

Abstract:

In mammals, long bones are formed by ossification of a cartilage mold during early embryonic development, forming structures called secondary ossification centers (SOCs), a primary ossification center (POC) and growth plates. This last structure is responsible for long bone growth. During the femur growth, the morphology of the growth plate and the SOCs may vary during different developmental stages. So far there are no detailed morphological studies of the development process from embryonic to adult stages. In this work, we carried out a morphological characterization of femur development from embryonic period to adulthood in mice. 15, 17 and 19 days old embryos and 1, 7, 14, 35, 46 and 52 days old mice were used. Samples were analyzed by a computational approach, using 3D images obtained by micro-CT imaging. Results obtained in this study showed that femur, its growth plates and SOCs undergo morphological changes during different stages of development, including changes in shape, position and thickness. These variations may be related with a response to mechanical loads imposed for muscle development surrounding the femur and a high activity during early stages necessary to support the high growth rates during first weeks and years of development. This study is important to improve our knowledge about the ossification patterns on every stage of bone development and characterize the morphological changes of important structures in bone growth like SOCs and growth plates.

Keywords: development, femur, growth plate, mice

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Authors: M. Saeedi, R. Wuchner, K.-U. Bletzinger

Abstract:

In order to study the aerodynamic performance of a semi-flexible membrane wing, Fluid-Structure Interaction simulations have been performed. The fluid problem has been modeled using two different approaches which are the numerical solution of the Navier-Stokes equations and the vortex panel method. Nonlinear analysis of the structural problem is performed using the Finite Element Method. Comparison between the two fluid solvers has been made. Aerodynamic performance of the wing is discussed regarding its lift and drag coefficients and they are compared with those of the equivalent rigid wing.

Keywords: CFD, FSI, Membrane wing, Vortex panel method

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Authors: M. Bakhtaoui, L. Merahi

Abstract:

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

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

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Authors: Mateusz Paszko, Ksenia Siadkowska

Abstract:

Due to the low-altitude and relatively low-speed flight, helicopters are easy targets for actual combat assets e.g. infrared-guided missiles. Current techniques aim to increase the combat effectiveness of the military helicopters. Protection of the helicopter in flight from early detection, tracking and finally destruction can be realized in many ways. One of them is cooling hot exhaust gasses, emitting from the engines to the atmosphere in special heat exchangers. Nowadays, this process is realized in ejective coolers, where strong heat and momentum exchange between hot exhaust gases and cold air ejected from atmosphere takes place. Flow effects of air, exhaust gases; mixture of those two and the heat transfer between cold air and hot exhaust gases are given by differential equations of: Mass transportation–flow continuity, ejection of cold air through expanding exhaust gasses, conservation of momentum, energy and physical relationship equations. Calculation of those processes in ejective cooler by means of classic mathematical analysis is extremely hard or even impossible. Because of this, it is necessary to apply the numeric approach with modern, numeric computer programs. The paper discussed the general usability of the Computational Fluid Dynamics (CFD) in a process of projecting the ejective exhaust gases cooler cooperating with helicopter turbine engine. In this work, the CFD calculations have been performed for ejective-based cooler cooperating with the PA W3 helicopter’s engines.

Keywords: aviation, CFD analysis, ejective-cooler, helicopter techniques

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Authors: Jack R. McKenzie, Peter A. Appleby, Thomas House, Neil Walton

Abstract:

Cold-start is a notoriously difficult problem which can occur in recommendation systems, and arises when there is insufficient information to draw inferences for users or items. To address this challenge, a contextual bandit algorithm – the Fast Approximate Bayesian Contextual Cold Start Learning algorithm (FAB-COST) – is proposed, which is designed to provide improved accuracy compared to the traditionally used Laplace approximation in the logistic contextual bandit, while controlling both algorithmic complexity and computational cost. To this end, FAB-COST uses a combination of two moment projection variational methods: Expectation Propagation (EP), which performs well at the cold start, but becomes slow as the amount of data increases; and Assumed Density Filtering (ADF), which has slower growth of computational cost with data size but requires more data to obtain an acceptable level of accuracy. By switching from EP to ADF when the dataset becomes large, it is able to exploit their complementary strengths. The empirical justification for FAB-COST is presented, and systematically compared to other approaches on simulated data. In a benchmark against the Laplace approximation on real data consisting of over 670, 000 impressions from autotrader.co.uk, FAB-COST demonstrates at one point increase of over 16% in user clicks. On the basis of these results, it is argued that FAB-COST is likely to be an attractive approach to cold-start recommendation systems in a variety of contexts.

Keywords: cold-start learning, expectation propagation, multi-armed bandits, Thompson Sampling, variational inference

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Authors: Elisabetta Cianfanelli, Paolo Pupparo, Maria Claudia Coppola

Abstract:

The recent evolutions in the innovation processes and in the intrinsic tendencies of the product development process, lead to new considerations on the design flow. The instability and complexity that contemporary life describes, defines new problems in the production of products, stimulating at the same time the adoption of new solutions across the entire design process. The advent of Additive Manufacturing, but also of IOT and AI technologies, continuously puts us in front of new paradigms regarding design as a social activity. The totality of these technologies from the point of view of application describes a whole series of problems and considerations immanent to design thinking. Addressing these problems may require some initial intuition and the use of some provisional set of rules or plausible strategies, i.e., heuristic reasoning. At the same time, however, the evolution of digital technology and the computational speed of new design tools describe a new and contrary design framework in which to operate. It is therefore interesting to understand the opportunities and boundaries of the new man-algorithm relationship. The contribution investigates the man-algorithm relationship starting from the state of the art of the Made in Italy model, the most known fields of application are described and then focus on specific cases in which the mutual relationship between man and AI becomes a new driving force of innovation for entire production chains. On the other hand, the use of algorithms could engulf many design phases, such as the definition of shape, dimensions, proportions, materials, static verifications, and simulations. Operating in this context, therefore, becomes a strategic action, capable of defining fundamental choices for the design of product systems in the near future. If there is a human-algorithm combination within a new integrated system, quantitative values can be controlled in relation to qualitative and material values. The trajectory that is described therefore becomes a new design horizon in which to operate, where it is interesting to highlight the good practices that already exist. In this context, the designer developing new forms can experiment with ways still unexpressed in the project and can define a new synthesis and simplification of algorithms, so that each artifact has a signature in order to define in all its parts, emotional and structural. This signature of the designer, a combination of values and design culture, will be internal to the algorithms and able to relate to digital technologies, creating a generative dialogue for design purposes. The result that is envisaged indicates a new vision of digital technologies, no longer understood only as of the custodians of vast quantities of information, but also as a valid integrated tool in close relationship with the design culture.

Keywords: decision making, design euristics, product design, product design process, design paradigms

Procedia PDF Downloads 119