Search results for: MonteCarlo simulations

Authors: Majid Amidpour, Parisa Karimi, Marzieh Joda

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For the last few years, release of burned undesirable by-products has become a challenging issue in oil industries. Flaring, as one of the main sources of air contamination, involves detrimental and long-lasting effects on human health and is considered a substantial reason for energy losses worldwide. This research involves studying the implications of two main flare gas recovery methods at three oil refineries, all in Iran as the case I, case II, and case III in which the production capacities are increasing respectively. In the proposed methods, flare gases are converted into more valuable products, before combustion by the flare networks. The first approach involves collecting, compressing and converting the flare gas to smokeless fuel which can be used in the fuel gas system of the refineries. The other scenario includes utilizing the flare gas as a feed into liquefied petroleum gas (LPG) production unit already established in the refineries. The processes of these scenarios are simulated, and the capital investment is calculated for each procedure. The cumulative profits of the scenarios are evaluated using Net Present Value method. Furthermore, the sensitivity analysis based on total propane and butane mole fraction is carried out to make a rational comparison for LPG production approach, and the results are illustrated for different mole fractions of propane and butane. As the mole fraction of propane and butane contained in LPG differs in summer and winter seasons, the results corresponding to LPG scenario are demonstrated for each season. The results of the simulations show that cumulative profit in fuel gas production scenario and LPG production rate increase with the capacity of the refineries. Moreover, the investment return time in LPG production method experiences a decline, followed by a rising trend with an increase in C₃ and C₄ content. The minimum value of time return occurs at propane and butane sum concentration values of 0.7, 0.6, and 0.7 in case I, II, and III, respectively. Based on comparison of the time of investment return and cumulative profit, fuel gas production is the superior scenario for three case studies.

Keywords: flare gas reduction, liquefied petroleum gas, fuel gas, net present value method, sensitivity analysis

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Authors: U. Ali Rahoma, Nabil Esawy, Fawzia Ibrahim Moursy, A. H. Hassan, Samy A. Khalil, Ashraf S. Khamees

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The design of any solar energy conversion system requires the knowledge of solar radiation data obtained over a long period. Satellite data has been widely used to estimate solar energy where no ground observation of solar radiation is available, yet there are limitations on the temporal coverage of satellite data. Reanalysis is a “retrospective analysis” of the atmosphere parameters generated by assimilating observation data from various sources, including ground observation, satellites, ships, and aircraft observation with the output of NWP (Numerical Weather Prediction) models, to develop an exhaustive record of weather and climate parameters. The evaluation of the performance of reanalysis datasets (ERA-5) for North Africa against high-quality surface measured data was performed using statistical analysis. The estimation of global solar radiation (GSR) distribution over six different selected locations in North Africa during ten years from the period time 2011 to 2020. The root means square error (RMSE), mean bias error (MBE) and mean absolute error (MAE) of reanalysis data of solar radiation range from 0.079 to 0.222, 0.0145 to 0.198, and 0.055 to 0.178, respectively. The seasonal statistical analysis was performed to study seasonal variation of performance of datasets, which reveals the significant variation of errors in different seasons—the performance of the dataset changes by changing the temporal resolution of the data used for comparison. The monthly mean values of data show better performance, but the accuracy of data is compromised. The solar radiation data of ERA-5 is used for preliminary solar resource assessment and power estimation. The correlation coefficient (R2) varies from 0.93 to 99% for the different selected sites in North Africa in the present research. The goal of this research is to give a good representation for global solar radiation to help in solar energy application in all fields, and this can be done by using gridded data from European Centre for Medium-Range Weather Forecasts ECMWF and producing a new model to give a good result.

Keywords: solar energy, solar radiation, ERA-5, potential energy

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Authors: Yasemin Akar, Jan G. Wissink, Herlina Herlina

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The effect of various levels of contamination on the interfacial air–water gas transfer velocity is studied by Direct Numerical Simulation (DNS). The interfacial gas transfer is driven by isotropic turbulence, introduced at the bottom of the computational domain, diffusing upwards. The isotropic turbulence is generated in a separate, concurrently running the large-eddy simulation (LES). The flow fields in the main DNS and the LES are solved using fourth-order discretisations of convection and diffusion. To solve the transport of dissolved gases in water, a fifth-order-accurate WENO scheme is used for scalar convection combined with a fourth-order central discretisation for scalar diffusion. The damping effect of the surfactant contamination on the near surface (horizontal) velocities in the DNS is modelled using horizontal gradients of the surfactant concentration. An important parameter in this model, which corresponds to the level of contamination, is ReMa⁄We, where Re is the Reynolds number, Ma is the Marangoni number, and We is the Weber number. It was previously found that even small levels of contamination (ReMa⁄We small) lead to a significant drop in the interfacial gas transfer velocity KL. It is known that KL depends on both the Schmidt number Sc (ratio of the kinematic viscosity and the gas diffusivity in water) and the surface divergence β, i.e. K_L∝√(β⁄Sc). Previously it has been shown that this relation works well for surfaces with low to moderate contamination. However, it will break down for β close to zero. To study the validity of this dependence in the presence of surface contamination, simulations were carried out for ReMa⁄We=0,0.12,0.6,1.2,6,30 and Sc = 2, 4, 8, 16, 32. First, it will be shown that the scaling of KL with Sc remains valid also for larger ReMa⁄We. This is an important result that indicates that - for various levels of contamination - the numerical results obtained at low Schmidt numbers are also valid for significantly higher and more realistic Sc. Subsequently, it will be shown that - with increasing levels of ReMa⁄We - the dependency of KL on β begins to break down as the increased damping of near surface fluctuations results in an increased damping of β. Especially for large levels of contamination, this damping is so severe that KL is found to be underestimated significantly.

Keywords: contamination, gas transfer, surfactants, turbulence

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Authors: Helnaz Soltani, J. N. Reddy

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Presence of fluid medium interacting with a structure can lead to failure of the structure. Since developing efficient computational model for fluid-structure interaction (FSI) problems has broader impact to realistic problems encountered in aerospace industry, ship industry, oil and gas industry, and so on, one can find an increasing need to find a method in order to investigate the effect of fluid domain on structural response. A coupled finite element formulation of problems involving FSI issue is an accurate method to predict the response of structures in contact with a fluid medium. This study proposes a finite element approach in order to study the transient response of the structures interacting with a fluid medium. Since beam and plate are considered to be the fundamental elements of almost any structure, the developed method is applied to beams and plates benchmark problems in order to demonstrate its efficiency. The formulation is a combination of the various structure theories and the solid-fluid interface boundary condition, which is used to represent the interaction between the solid and fluid regimes. Here, three different beam theories as well as three different plate theories are considered to model the solid medium, and the Navier-Stokes equation is used as the theoretical equation governed the fluid domain. For each theory, a coupled set of equations is derived where the element matrices of both regimes are calculated by Gaussian quadrature integration. The main feature of the proposed methodology is to model the fluid domain as an added mass; the external distributed force due to the presence of the fluid. We validate the accuracy of such formulation by means of some numerical examples. Since the formulation presented in this study covers several theories in literature, the applicability of our proposed approach is independent of any structure geometry. The effect of varying parameters such as structure thickness ratio, fluid density and immersion depth, are studied using numerical simulations. The results indicate that maximum vertical deflection of the structure is affected considerably in the presence of a fluid medium.

Keywords: beam and plate, finite element analysis, fluid-structure interaction, transient response

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Authors: Julius M. Ndambuki, Gislar E. Kifanyi, Samuel N. Odai, Charles Gyamfi

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Conjunctive management of surface and groundwater resources is a challenging task due to the spatial and temporal variability nature of hydrology as well as hydrogeology of the water storage systems. Surface water-groundwater hydrogeology is highly uncertain; thus it is imperative that this uncertainty is explicitly accounted for, when managing water resources. Various methodologies have been developed and applied by researchers in an attempt to account for the uncertainty. For example, simulation-optimization models are often used for conjunctive water resources management. However, direct application of such an approach in which all realizations are considered at each iteration of the optimization process leads to a very expensive optimization in terms of computational time, particularly when the number of realizations is large. The aim of this paper, therefore, is to introduce and apply an efficient approach referred to as Retrospective Optimization Approximation (ROA) that can be used for optimizing conjunctive use of surface water and groundwater over a multiple hydrogeological model simulations. This work is based on stochastic simulation-optimization framework using a recently emerged technique of sample average approximation (SAA) which is a sampling based method implemented within the Retrospective Optimization Approximation (ROA) approach. The ROA approach solves and evaluates a sequence of generated optimization sub-problems in an increasing number of realizations (sample size). Response matrix technique was used for linking simulation model with optimization procedure. The k-means clustering sampling technique was used to map the realizations. The methodology is demonstrated through the application to a hypothetical example. In the example, the optimization sub-problems generated were solved and analysed using “Active-Set” core optimizer implemented under MATLAB 2014a environment. Through k-means clustering sampling technique, the ROA – Active Set procedure was able to arrive at a (nearly) converged maximum expected total optimal conjunctive water use withdrawal rate within a relatively few number of iterations (6 to 7 iterations). Results indicate that the ROA approach is a promising technique for optimizing conjunctive water use of surface water and groundwater withdrawal rates under hydrogeological uncertainty.

Keywords: conjunctive water management, retrospective optimization approximation approach, sample average approximation, uncertainty

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Authors: Domenico Carmelo Mongelli, Laura Carnieletto, Michele De Carli, Filippo Busato

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Starting from the current context in which the Russian invasion in Ukraine has highlighted Europe's dependence on natural gas imports for heating buildings, this study proposes solutions to resolve this dependency and evaluates related scenarios in the near future. In the first part of this work the methodologies and results of the economic impact are indicated by simulating a massive replacement of boilers powered by fossil fuels with electrically powered hightemperature air-water heat pumps for heating residential buildings in different European climates, without changing the current energy mix. For each individual European region, the costs for the purchase and installation of heat pumps for all residential buildings have been determined. Again for each individual European region, the economic savings during the operation phase that would be obtained in this future scenario of energy transition from fossil fuels to the electrification of domestic heating were calculated. For the European regions for which the economic savings were identified as positive, the payback times of the economic investments were analysed. In the second part of the work, hypothesizing different scenarios for a possible greater use of renewable energy sources and therefore with different possible future scenarios of the energy mix, the methodologies and results of the simulations on the economic analysis and on the environmental analysis are reported which have allowed us to evaluate the future effects of the energy transition from boilers to heat pumps for each European region. In the third part, assuming a rapid short-term diffusion of cooling for European residential buildings, the penetration shares in the cooling market and future projections of energy needs for cooling for each European region have been identified. A database was created where the results of this research relating to 38 European Nations divided into 179 regions were reported. Other previous works on the topics covered were limited to analyzing individual European nations, without ever going into detail about the individual regions within each nation, while the original contribution of the present work lies in the fact that the results achieved allow a specific numerical analysis and punctual for every single European region.

Keywords: buildings, energy, Europe, future

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Authors: Marcelo T. Okano, Jaqueline C. Bueno, Oduvaldo Vendrametto, Osmildo S. Santos, Marcelo E. Fernandes, Heide Landi

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Developing countries are increasingly finding that entrepreneurship and innovation are the ways to speed up their developments and initiate or encourage technological development. The educational institutions such as universities, colleges and colleges of technology, has two main roles in this process, to guide and train entrepreneurs and provide technological knowledge and encourage innovation. Thus there was completing the triple helix model of innovation with universities, government and industry. But the teaching of entrepreneurship and innovation can not be only the traditional model, with blackboard, chalk and classroom. The new methods and methodologies such as Canvas, elevator pitching, design thinking, etc. require students to get involved and to experience the simulations of business, expressing their ideas and discussing them. The objective of this research project is to identify the main methods and methodologies used for the teaching of entrepreneurship and innovation, to propose a framework, test it and make a case study. To achieve the objective of this research, firstly was a survey of the literature on the entrepreneurship and innovation, business modeling, business planning, Canvas business model, design thinking and other subjects about the themes. Secondly, we developed the framework for teaching entrepreneurship and innovation based on bibliographic research. Thirdly, we tested the framework in a higher education class IT management for a semester. Finally, we detail the results in the case study in a course of IT management. As important results we improve the level of understanding and business administration students, allowing them to manage own affairs. Methods such as canvas and business plan helped students to plan and shape the ideas and business. Pitching for entrepreneurs and investors in the market brought a reality for students. The prototype allowed the company groups develop their projects. The proposed framework allows entrepreneurship education and innovation can leave the classroom, bring the reality of business roundtables to university relying on investors and real entrepreneurs.

Keywords: entrepreneurship, innovation, Canvas, traditional model

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Authors: Martin Mensinger, Marjolaine Pfaffinger, Matthias Haslbeck

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The maintenance and expansion of the railway network represents a central task for transport planning in the future. In addition to the ultimate limit states, the aspects of resource conservation and sustainability are increasingly more necessary to include in the basic engineering. Therefore, as part of the AiF research project, ‘Integrated assessment of steel and composite railway bridges in accordance with sustainability criteria’, the entire lifecycle of engineering structures is involved in planning and evaluation, offering a way to optimize the design of steel bridges. In order to reduce the life cycle costs and increase the profitability of steel structures, it is particularly necessary to consider the demands on hanger connections resulting from fatigue. In order for accurate analysis, a number simulations were conducted as part of the research project on a finite element model of a reference bridge, which gives an indication of the internal forces of the individual structural components of a tied arch bridge, depending on the stress incurred by various types of trains. The calculations were carried out on a detailed FE-model, which allows an extraordinarily accurate modeling of the stiffness of all parts of the constructions as it is made up surface elements. The results point to a large impact of the formation of details on fatigue-related changes in stress, on the one hand, and on the other, they could depict construction-specific specifics over the course of adding stress. Comparative calculations with varied axle-stress distribution also provide information about the sensitivity of the results compared to the imposition of stress and axel distribution on the stress-resultant development. The calculated diagrams help to achieve an optimized hanger connection design through improved durability, which helps to reduce the maintenance costs of rail networks and to give practical application notes for the formation of details.

Keywords: fatigue, influence line, life cycle, tied arch bridge

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Authors: Rami Faraj, Cezary Graczykowski, Błażej Popławski, Grzegorz Mikułowski, Rafał Wiszowaty

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Progress in the field of sensors, electronics and computing results in more and more often applications of adaptive techniques for dynamic response mitigation. When it comes to systems excited with mechanical impacts, the control system has to take into account the significant limitations of actuators responsible for system adaptation. The paper provides a comprehensive discussion of the problem of appropriate design and implementation of adaptation techniques and mechanisms. Two case studies are presented in order to compare completely different adaptation schemes. The first example concerns a double-chamber pneumatic shock absorber with a fast piezo-electric valve and parameters corresponding to the suspension of a small unmanned aerial vehicle, whereas the second considered system is a safety air cushion applied for evacuation of people from heights during a fire. For both systems, it is possible to ensure adaptive performance, but a realization of the system’s adaptation is completely different. The reason for this is technical limitations corresponding to specific types of shock-absorbing devices and their parameters. Impact mitigation using a pneumatic shock absorber corresponds to much higher pressures and small mass flow rates, which can be achieved with minimal change of valve opening. In turn, mass flow rates in safety air cushions relate to gas release areas counted in thousands of sq. cm. Because of these facts, both shock-absorbing systems are controlled based on completely different approaches. Pneumatic shock-absorber takes advantage of real-time control with valve opening recalculated at least every millisecond. In contrast, safety air cushion is controlled using the semi-passive technique, where adaptation is provided using prediction of the entire impact mitigation process. Similarities of both approaches, including applied models, algorithms and equipment, are discussed. The entire study is supported by numerical simulations and experimental tests, which prove the effectiveness of both adaptive impact mitigation techniques.

Keywords: adaptive control, adaptive system, impact mitigation, pneumatic system, shock-absorber

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Authors: Anargha A. Dhorde, Deshpande Gauri, Amit G. Dhorde

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Mula-Mutha basin is one of the speedily urbanizing watersheds, wherein two major urban centers, Pune and Pimpri-Chinchwad, have developed at a shocking rate in the last two decades. Such changing land use/land cover (LULC) is prone to hydrological problems and flash floods are a frequent, eventuality in the lower reaches of the basin. The present research brings out the impact of varying LULC, impervious surfaces on urban surface hydrology and generates storm-runoff scenarios for the hydrological units. The two multi-temporal satellite images were processed and supervised classification is performed with > 75% accuracy. The built-up has increased from 14.4% to 34.37% in the 28 years span, which is concentrated in and around the Pune-PCMC region. Impervious surfaces that were obtained by population calibrated multiple regression models. Almost 50% area of the watershed is impervious, which attribute to increase surface runoff and flash floods. The SCS-CN method was employed to calculate surface runoff of the watershed. The comparison between calculated and measured values of runoff was performed in a statistically precise way which shows no significant difference. Increasing built-up areas, as well as impervious surface areas due to rapid urbanization and industrialization, may lead to generating high runoff volumes in the basin especially in the urbanized areas of the watershed and along the major transportation arteries. Simulations generated with 50 mm and 100 mm rainstorm depth conspicuously noted that most of the changes in terms of increased runoff are constricted to the highly urbanized areas. Considering whole watershed area, the runoff values 39 m³ generated with 1'' rainfall whereas only urbanized areas of the basin (Pune and Pimpari-Chinchwad) were generated 11154 m³ runoff. Such analysis is crucial in providing information regarding their intensity and location, which proves instrumental in their analysis in order to formulate proper mitigation measures and rehabilitation strategies.

Keywords: land use/land cover, LULC, impervious surfaces, surface hydrology, storm-runoff scenarios

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Authors: Chengfeng Fang, Mohamed Ali Sadakkathulla, Abdul Sheikh

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Ultra-high-performance fiber reinforced concrete (UHPFRC) is a specially formulated cement-based composite characterized with an ultra-high compressive strength (f_c^’ = 240 MPa) and a low water-cement ratio (W/B= 0.2). With such material characteristics, UHPFRC is favored for the design and constructions of structures required high structural performance and slender geometries. Unlike conventional concrete, the structural performance of members manufactured with UHPFRC has not yet been fully studied, particularly, for UHPFRC columns with high slenderness. In this study, the behaviors of slender UHPFRC columns under concentric or eccentric load will be investigated both experimentally and numerically. Four slender UHPFRC columns were tested under eccentric loads with eccentricities, of 0 mm, 35 mm, 50 mm, and 85 mm, respectively, and one UHPFRC beam was tested under four-point bending. Finite element (FE) analysis was conducted with concrete damage plasticity (CDP) modulus to simulating the load-middle height or middle span deflection relationships and damage patterns of all UHPFRC members. Simulated results were compared against the experimental results and observation to gain the confidence of FE model, and this model was further extended to conduct parametric studies, which aim to investigate the effects of slenderness regarding failure modes and load-moment interaction relationships. Experimental results showed that the load bearing capacities of the slender columns reduced with an increase in eccentricity. Comparisons between load-middle height and middle span deflection relationships as well as damage patterns of all UHPFRC members obtained both experimentally and numerically demonstrated high accuracy of the FE simulations. Based on the available FE model, the following parametric study indicated that a further increase in the slenderness of column resulted in significant decreases in the load-bearing capacities, ductility index, and flexural bending capacities.

Keywords: eccentric loads, ductility index, RC column, slenderness, UHPFRC

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Authors: Subrata Sarkar

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The aerospace industry is experiencing a profound product development transformation driven by the powerful integration of digitalization and 3D printing technologies. This paper delves into the significant impact of this convergence on aerospace innovation, specifically focusing on developing jet pumps for fuel systems. This case study is a compelling example of the immense potential of these technologies. In response to the industry's increasing demand for lighter, more efficient, and customized components, the combined capabilities of digitalization and 3D printing are reshaping how we envision, design, and manufacture critical aircraft parts, offering a distinct paradigm in aerospace engineering. Consider the development of a jet pump for a fuel system, a task that presents unique and complex challenges. Despite its seemingly simple design, the jet pump's development is hindered by many demanding operating conditions. The qualification process for these pumps involves many analyses and tests, leading to substantial delays and increased costs in fuel system development. However, by harnessing the power of automated simulations and integrating legacy design, manufacturing, and test data through digitalization, we can optimize the jet pump's design and performance, thereby revolutionizing product development. Furthermore, 3D printing's ability to create intricate structures using various materials, from lightweight polymers to high-strength alloys, holds the promise of highly efficient and durable jet pumps. The combined impact of digitalization and 3D printing extends beyond design, as it also reduces material waste and advances sustainability goals, aligning with the industry's increasing commitment to environmental responsibility. In conclusion, the convergence of digitalization and 3D printing is not just a technological advancement but a gateway to a new era in aerospace product development, particularly in the design of jet pumps. This revolution promises to redefine how we create aerospace components, making them safer, more efficient, and environmentally responsible. As we stand at the forefront of this technological revolution, aerospace companies must embrace these technologies as a choice and a strategic imperative for those striving to lead in innovation and sustainability in the 21st century.

Keywords: jet pump, digitalization, 3D printing, aircraft fuel system.

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Authors: Hossam Ali-Hassan, Michael Bliemel

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This poster reflects upon our experiences using INNOV8, IBM’s Business Process Management (BPM) simulation game, in online MBA and undergraduate MIS classes over a period of 2 years. The game is designed to gives both business and information technology players a better understanding of how effective BPM impacts an entire business ecosystem. The game includes three different scenarios: Smarter Traffic, which is used to evaluate existing traffic patterns and re-route traffic based on incoming metrics; Smarter Customer Service where players develop more efficient ways to respond to customers in a call centre environment; and Smarter Supply Chains where players balance supply and demand and reduce environmental impact in a traditional supply chain model. We use the game as an experiential learning tool, where students have to act as managers making real time changes to business processes to meet changing business demands and environments. The students learn how information technology (IT) and information systems (IS) can be used to intelligently solve different problems and how computer simulations can be used to test different scenarios or models based on business decisions without having to actually make the potentially costly and/or disruptive changes to business processes. Moreover, when students play the three different scenarios, they quickly see how practical process improvements can help meet profitability, customer satisfaction and environmental goals while addressing real problems faced by municipalities and businesses today. After spending approximately two hours in the game, students reflect on their experience from it to apply several BPM principles that were presented in their textbook through the use of a structured set of assignment questions. For each final scenario students submit a screenshot of their solution followed by one paragraph explaining what criteria you were trying to optimize, and why they picked their input variables. In this poster we outline the course and the module’s learning objectives where we used the game to place this into context. We illustrate key features of the INNOV8 Simulation Game, and describe how we used them to reinforce theoretical concepts. The poster will also illustrate examples from the simulation, assignment, and learning outcomes.

Keywords: experiential learning, business process management, BPM, INNOV8, simulation, game

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Authors: Frederico Fialho Teixeira, Islam Mashaly, Maryam Shafiei, Jurij Karlovsek

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The ubiquity of data gathering and smart technologies, advancements in virtual technologies, and the development of the internet of things (IoT) have created urgent demands for the development of frameworks and efficient workflows for data collection, visualisation, and analysis. Digital twin, in different scales of the city into the building, allows for bringing together data from different sources to generate fundamental and illuminating insights for the management of current facilities and the lifecycle of amenities as well as improvement of the performance of current and future designs. Over the past two decades, there has been growing interest in the topic of digital twin and their applications in city and building scales. Most such studies look at the urban environment through a homogeneous or generalist lens and lack specificity in particular characteristics or identities, which define an urban university campus. Bridging this knowledge gap, this paper offers a framework for developing a digital twin for a university campus that, with some modifications, could provide insights for any large-scale digital twin settings like towns and cities. It showcases how currently unused data could be purposefully combined, interpolated and visualised for producing analysis-ready data (such as flood or energy simulations or functional and occupancy maps), highlighting the potential applications of such a framework for campus planning and policymaking. The research integrates campus-level data layers into one spatial information repository and casts light on critical data clusters for the digital twin at the campus level. The paper also seeks to raise insightful and directive questions on how digital twin for campus can be extrapolated to city-scale digital twin. The outcomes of the paper, thus, inform future projects for the development of large-scale digital twin as well as urban and architectural researchers on potential applications of digital twin in future design, management, and sustainable planning, to predict problems, calculate risks, decrease management costs, and improve performance.

Keywords: digital twin, smart campus, framework, data collection, point cloud

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Authors: G. St-Pierre-Lemieux, E. Askari Mahvelati, D. Groleau, P. Proulx

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Mathematical modeling has become an important tool for the study of foam behavior. Computational Fluid Dynamic (CFD) can be used to investigate the behavior of foam around foam breakers to better understand the mechanisms leading to the ‘destruction’ of foam. The focus of this investigation was the simple cone foam breaker, whose performance has been identified in numerous studies. While the optimal pumping angle is known from the literature, the contribution of pressure drop, shearing, and centrifugal forces to the foam syneresis are subject to speculation. This work provides a screening of those factors against changes in the cone angle and foam rheology. The CFD simulation was made with the open source OpenFOAM toolkits on a full three-dimensional model discretized using hexahedral cells. The geometry was generated using a python script then meshed with blockMesh. The OpenFOAM Volume Of Fluid (VOF) method was used (interFOAM) to obtain a detailed description of the interfacial forces, and the model k-omega SST was used to calculate the turbulence fields. The cone configuration allows the use of a rotating wall boundary condition. In each case, a pair of immiscible fluids, foam/air or water/air was used. The foam was modeled as a shear thinning (Herschel-Buckley) fluid. The results were compared to our measurements and to results found in the literature, first by computing the pumping rate of the cone, and second by the liquid break-up at the exit of the cone. A 3D printed version of the cones submerged in foam (shaving cream or soap solution) and water, at speeds varying between 400 RPM and 1500 RPM, was also used to validate the modeling results by calculating the torque exerted on the shaft. While most of the literature is focusing on cone behavior using Newtonian fluids, this works explore its behavior in shear thinning fluid which better reflects foam apparent rheology. Those simulations bring new light on the cone behavior within the foam and allow the computation of shearing, pressure, and velocity of the fluid, enabling to better evaluate the efficiency of the cones as foam breakers. This study contributes to clarify the mechanisms behind foam breaker performances, at least in part, using modern CFD techniques.

Keywords: bioreactor, CFD, foam breaker, foam mitigation, OpenFOAM

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Authors: Mustapha Ouardouz, Mina Amharref, Abdessamed Bernoussi

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The future energy, for limited energy resources countries, goes through renewable energies (solar, wind etc.). The renewable energies constitute a major component of the energy strategy to cover a substantial part of the growing needs and contribute to environmental protection by replacing fossil fuels. Indeed, sustainable development involves the promotion of renewable energy and the preservation of the environment by the use of clean energy technologies to limit emissions of greenhouse gases and reducing the pressure exerted on the forest cover. So the impact studies, of the energy use on the environment and farm-related risks are necessary. For that, a global approach integrating all the various sectors involved in such project seems to be the best approach. In this paper we present an approach based on the multi criteria analysis and the realization of one pilot to achieve the development of an innovative geo-intelligent environmental platform. An implementation of this platform will collect, process, analyze and manage environmental data in connection with the nature of used energy in the studied region. As an application we consider a region in the north of Morocco characterized by intense agricultural and industrials activities and using diverse renewable energy. The strategic goals of this platform are; the decision support for better governance, improving the responsiveness of public and private companies connected by providing them in real time with reliable data, modeling and simulation possibilities of energy scenarios, the identification of socio-technical solutions to introduce renewable energies and estimate technical and implantable potential by socio-economic analyzes and the assessment of infrastructure for the region and the communities, the preservation and enhancement of natural resources for better citizenship governance through democratization of access to environmental information, the tool will also perform simulations integrating environmental impacts of natural disasters, particularly those linked to climate change. Indeed extreme cases such as floods, droughts and storms will be no longer rare and therefore should be integrated into such projects.

Keywords: renewable energies, decision aided tool, environment, simulation

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Authors: Saikat Datta

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Incompressible laminar time-varying flow is investigated over a rounded backward-facing step for a triangular piston motion at the inlet of a straight channel with very high acceleration, followed by a slow deceleration experimentally and through numerical simulation. The backward-facing step is an important test-case as it embodies important flow characteristics such as separation point, reattachment length, and recirculation of flow. A sliding piston imparts two successive triangular velocities at the inlet, constant acceleration from rest, 0≤t≤t0, and constant deceleration to rest, t0≤tKeywords: laminar boundary layer separation, rounded backward facing step, separation bubble, unsteady separation, unsteady vortex flows

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Authors: Walid A. M. Ghoneim, Hamdy A. Ashour, Asmaa E. Abdo

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In this paper, linear analysis of a Switched Reluctance Generator (SRG) model is applied on the most common configurations (4/2, 6/4 and 8/6) for both conventional short-pitched and fully-pitched designs, in order to determine the optimum stator/rotor pole angles at which the maximum output voltage is generated per unit excitation current. This study is focused on SRG analysis and design as a proposed solution for renewable energy applications, such as wind energy conversion systems. The world’s potential to develop the renewable energy technologies through dedicated scientific researches was the motive behind this study due to its positive impact on economy and environment. In addition, the problem of rare earth metals (Permanent magnet) caused by mining limitations, banned export by top producers and environment restrictions leads to the unavailability of materials used for rotating machines manufacturing. This challenge gave authors the opportunity to study, analyze and determine the optimum design of the SRG that has the benefit to be free from permanent magnets, rotor windings, with flexible control system and compatible with any application that requires variable-speed operation. In addition, SRG has been proved to be very efficient and reliable in both low-speed or high-speed applications. Linear analysis was performed using MATLAB simulations based on the (Modified generalized matrix approach) of Switched Reluctance Machine (SRM). About 90 different pole angles combinations and excitation patterns were simulated through this study, and the optimum output results for each case were recorded and presented in detail. This procedure has been proved to be applicable for any SRG configuration, dimension and excitation pattern. The delivered results of this study provide evidence for using the 4-phase 8/6 fully pitched SRG as the main optimum configuration for the same machine dimensions at the same angular speed.

Keywords: generalized matrix approach, linear analysis, renewable applications, switched reluctance generator

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Authors: Benbiao Song, Yan Gao, Zhuo Liu

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Geostatistical modeling is the key technic for reservoir characterization, the quality of geological models will influence the prediction of reservoir performance greatly, but few studies have been done to quantify the factors impacting geostatistical reservoir modeling accuracy. In this study, 16 fluvial prototype models have been established to represent different geological complexity, 6 cases range from 16 to 361 wells were defined to reproduce all those 16 prototype models by different methodologies including SIS, object-based and MPFS algorithms accompany with different constraint parameters. Modeling accuracy ratio was defined to quantify the influence of each factor, and ten realizations were averaged to represent each accuracy ratio under the same modeling condition and parameters association. Totally 5760 simulations were done to quantify the relative contribution of each factor to the simulation accuracy, and the results can be used as strategy guide for facies modeling in the similar condition. It is founded that data density, geological trend and geological complexity have great impact on modeling accuracy. Modeling accuracy may up to 90% when channel sand width reaches up to 1.5 times of well space under whatever condition by SIS and MPFS methods. When well density is low, the contribution of geological trend may increase the modeling accuracy from 40% to 70%, while the use of proper variogram may have very limited contribution for SIS method. It can be implied that when well data are dense enough to cover simple geobodies, few efforts were needed to construct an acceptable model, when geobodies are complex with insufficient data group, it is better to construct a set of robust geological trend than rely on a reliable variogram function. For object-based method, the modeling accuracy does not increase obviously as SIS method by the increase of data density, but kept rational appearance when data density is low. MPFS methods have the similar trend with SIS method, but the use of proper geological trend accompany with rational variogram may have better modeling accuracy than MPFS method. It implies that the geological modeling strategy for a real reservoir case needs to be optimized by evaluation of dataset, geological complexity, geological constraint information and the modeling objective.

Keywords: fluvial facies, geostatistics, geological trend, modeling strategy, modeling accuracy, variogram

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Authors: Xi Wang, Yoshio Bando

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Lithium-ion batteries (LIBs) can deliver high levels of energy storage density and offer long operating lifetimes, but their power density is too low for many important applications. Therefore, we developed some new strategies and fabricated novel electrodes for fast Li transport and its facile synthesis including N-doped graphene-SnO2 sandwich papers, bicontinuous nanoporous Cu/Li4Ti5O12 electrode, and binder-free N-doped graphene papers. In addition, by using advanced in-TEM, STEM techniques and the theoretical simulations, we systematically studied and understood their storage mechanisms at the atomic scale, which shed a new light on the reasons of the ultrafast lithium storage property and high capacity for these advanced anodes. For example, by using advanced in-situ TEM, we directly investigated these processes using an individual CuO nanowire anode and constructed a LIB prototype within a TEM. Being promising candidates for anodes in lithium-ion batteries (LIBs), transition metal oxide anodes utilizing the so-called conversion mechanism principle typically suffer from the severe capacity fading during the 1st cycle of lithiation–delithiation. Also we report on the atomistic insights of the GN energy storage as revealed by in situ TEM. The lithiation process on edges and basal planes is directly visualized, the pyrrolic N "hole" defect and the perturbed solid-electrolyte-interface (SEI) configurations are observed, and charge transfer states for three N-existing forms are also investigated. In situ HRTEM experiments together with theoretical calculations provide a solid evidence that enlarged edge {0001} spacings and surface "hole" defects result in improved surface capacitive effects and thus high rate capability and the high capacity is owing to short-distance orderings at the edges during discharging and numerous surface defects; the phenomena cannot be understood previously by standard electron or X-ray diffraction analyses.

Keywords: in-situ TEM, STEM, advanced anode, lithium-ion batteries, storage mechanism

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Authors: Kayode Oshinubi, Brice Kammegne, Jacques Demongeot

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The use of mathematical tools like Partial Differential Equations and Ordinary Differential Equations have become very important to predict the evolution of a viral disease in a population in order to take preventive and curative measures. In December 2019, a novel variety of Coronavirus (SARS-CoV-2) was identified in Wuhan, Hubei Province, China causing a severe and potentially fatal respiratory syndrome, i.e., COVID-19. Since then, it has become a pandemic declared by World Health Organization (WHO) on March 11, 2020 which has spread around the globe. A reaction-diffusion system is a mathematical model that describes the evolution of a phenomenon subjected to two processes: a reaction process in which different substances are transformed, and a diffusion process that causes a distribution in space. This article provides a mathematical study of the Susceptible, Exposed, Infected, Recovered, and Vaccinated population model of the COVID-19 pandemic by the bias of reaction-diffusion equations. Both local and global asymptotic stability conditions for disease-free and endemic equilibria are determined using the Lyapunov function are considered and the endemic equilibrium point exists and is stable if it satisfies Routh–Hurwitz criteria. Also, adequate conditions for the existence and uniqueness of the solution of the model have been proved. We showed the spatial distribution of the model compartments when the basic reproduction rate $\mathcal{R}_0 < 1$ and $\mathcal{R}_0 > 1$ and sensitivity analysis is performed in order to determine the most sensitive parameters in the proposed model. We demonstrate the model's effectiveness by performing numerical simulations. We investigate the impact of vaccination and the significance of spatial distribution parameters in the spread of COVID-19. The findings indicate that reducing contact with an infected person and increasing the proportion of susceptible people who receive high-efficacy vaccination will lessen the burden of COVID-19 in the population. To the public health policymakers, we offered a better understanding of the COVID-19 management.

Keywords: COVID-19, SEIRV epidemic model, reaction-diffusion equation, basic reproduction number, vaccination, spatial distribution

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Authors: Maor Farid, Oleg Gendelman

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Equivalent mechanical model of liquid sloshing in partially-filled cylindrical vessel is treated in the cases of free oscillations and of horizontal base excitation. The model is designed to cover both the linear and essentially nonlinear sloshing regimes. The latter fluid behaviour might involve hydraulic impacts interacting with the inner walls of the tank. These impulsive interactions are often modeled by high-power potential and dissipation functions. For the sake of analytical description, we use the traditional approach by modeling the impacts with velocity-dependent restitution coefficient. This modelling is similar to vibro-impact nonlinear energy sink (VI NES) which was recently explored for its vibration mitigation performances and nonlinear response regimes. Steady-state periodic regimes and chaotic strongly modulated responses (CSMR) are detected. Those dynamical regimes were described by the system's slow motion on the slow invariant manifold (SIM). There is a good agreement between the analytical results and numerical simulations. Subsequently, Finite-Element (FE) method is used to determine and verify the model parameters and to identify dominant dynamical regimes, natural modes and frequencies. The tank failure modes are identified and critical locations are identified. Mathematical relation is found between degrees-of-freedom (DOFs) motion and the mechanical stress applied in the tank critical section. This is the prior attempt to take under consideration large-amplitude nonlinear sloshing and tank structure elasticity effects for design, regulation definition and resistance analysis purposes. Both linear (tuned mass damper, TMD) and nonlinear (nonlinear energy sink, NES) passive energy absorbers contribution to the overall system mitigation is firstly examined, in terms of both stress reduction and time for vibration decay.

Keywords: nonlinear energy sink (NES), reduced-order modelling, liquid sloshing, vibration mitigation, vibro-impact dynamics

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Authors: Ali Rahnamoun, Adri van Duin

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The concept of high velocity particle impact on the spacecraft surface materials has been one of the important issues in the design of such materials. Among these particles, water clusters might be the most abundant and the most important particles to be studied. The importance of water clusters is that upon impact on the surface of the materials, they can cause damage to the material and also if they are sub-cooled water clusters, they can attach to the surface of the materials and cause ice accumulation on the surface which is very problematic in spacecraft and also aircraft operations. The dynamics of the collisions between amorphous silica structures and water clusters with impact velocities of 1 km/s to 10 km/s are studied using the ReaxFF reactive molecular dynamics simulation method. The initial water clusters include 150 water molecules and the water clusters are collided on the surface of amorphous fully oxidized and suboxide silica structures. These simulations show that the most abundant molecules observed on the silica surfaces, other than reflecting water molecules, are H3O+ and OH- for the water cluster impacts on suboxide and fully oxidized silica structures, respectively. The effect of impact velocity on the change of silica mass is studied. At high impact velocities the water molecules attach to the silica surface through a chemisorption process meaning that water molecule dissociates through the interaction with silica surface. However, at low impact velocities, physisorbed water molecules are also observed, which means water molecule attaches and accumulates on the silica surface. The amount of physisorbed waters molecules at low velocities is higher on the suboxide silica surfaces. The evolution of the temperatures of the water clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting water clusters increase to about 2000K, with individual molecules oocasionally reaching temperatures of over 8000K and thus will be prudent to consider the concept of electron excitation at these higher impact velocities which goes beyond the current ReaxFF ability.

Keywords: spacecraft materials, hypervelocity impact, reactive molecular dynamics simulation, amorphous silica

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Authors: Shreyas Srinivas Rangan, Jurgis Porins

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The internet traffic has increased exponentially due to the high demand for data rates by the users, and the constantly increasing metro networks and access networks are focused on improving the maximum transmit distance of the long-reach optical networks. One of the common methods to improve the maximum transmit distance of the long-reach optical networks at the component level is to use broadband optical amplifiers. The Erbium Doped Fiber Amplifier (EDFA) provides high amplification with low noise figure but due to the characteristics of EDFA, its operation is limited to C-band and L-band. In contrast, the Raman amplifier exhibits a wide amplification spectrum, and negative noise figure values can be achieved. To obtain such results, high powered pumping sources are required. Operating Raman amplifiers with such high-powered optical sources may cause fire hazards and it may damage the optical system. In this paper, we implement a hybrid optical amplifier configuration. EDFA and Raman amplifiers are used in this hybrid setup to combine the advantages of both EDFA and Raman amplifiers to improve the reach of the system. Using this setup, we analyze the maximum transmit distance of the network by obtaining a correlation diagram between the length of the single-mode fiber (SMF) and the Bit Error Rate (BER). This hybrid amplifier configuration is implemented in a Wavelength Division Multiplexing (WDM) system with a BER of 10⁻⁹ by using NRZ modulation format, and the gain uniformity noise ratio (signal-to-noise ratio (SNR)), the efficiency of the pumping source, and the optical signal gain efficiency of the amplifier are studied experimentally in a mathematical modelling environment. Numerical simulations were implemented in RSoft OptSim simulation software based on the nonlinear Schrödinger equation using the Split-Step method, the Fourier transform, and the Monte Carlo method for estimating BER.

Keywords: Raman amplifier, erbium doped fibre amplifier, bit error rate, hybrid optical amplifiers

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Authors: Geeta Goyal

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Teaching-learning of English as a second language is a challenge for the learner as well as the teacher. Whereas a student may find it hard and get demotivated while communicating in a language other than mother tongue, a teacher, too, finds it difficult to integrate necessary teaching material in lesson plans to maximize the outcome. Studies reveal that task-based teaching can be useful in diverse contexts in a second language classroom as it helps in creating opportunities for language exposure as per learners' interest and capability levels, which boosts their confidence and learning efficiency. The present study has analysed the impact of various activities carried out in a heterogenous group of second language learners at tertiary level in a semi-urban area in Haryana state of India. Language tasks were specifically planned with a focus on engaging groups of twenty-five students for a period of three weeks. These included language games such as spell-well, cross-naught besides other communicative and interactive tasks like mock-interviews, role plays, sharing experiences, storytelling, simulations, scene-enact, video-clipping, etc. Tools in form of handouts and cue cards were also used as per requirement. This experiment was conducted for ten groups of students taking bachelor’s courses in different streams of humanities, commerce, and sciences. Participants were continuously supervised, monitored, and guided by the respective teacher. Feedback was collected from the students through classroom observations, interviews, and questionnaires. Students' responses revealed that they felt comfortable and got plenty of opportunities to communicate freely without being afraid of making mistakes. It was observed that even slow/timid/shy learners got involved by getting an experience of English language usage in friendly environment. Moreover, it helped the teacher in establishing a trusting relationship with students and encouraged them to do the same with their classmates. The analysis of the data revealed that majority of students demonstrated improvement in their interest and enthusiasm in the class. The study revealed that task-based teaching was an effective method to improve the teaching-learning process under the given conditions.

Keywords: communication skills, English, second language, task-based teaching

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Authors: Parimalah Velo, Ahmad Zakaria

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Introduction: Monte Carlo simulations of preclinical imaging systems allow opportunity to enable new research that could range from designing hardware up to discovery of new imaging application. The simulation system which could accurately model an imaging modality provides a platform for imaging developments that might be inconvenient in physical experiment systems due to the expense, unnecessary radiation exposures and technological difficulties. The aim of present study is to validate the Monte Carlo simulation of thyroid phantom imaging using Geant4-GATE for Siemen’s e-cam single head gamma camera. Upon the validation of the gamma camera simulation model by comparing physical characteristic such as energy resolution, spatial resolution, sensitivity, and dead time, the GATE simulation of thyroid phantom imaging is carried out. Methods: A thyroid phantom is defined geometrically which comprises of 2 lobes with 80mm in diameter, 1 hot spot, and 3 cold spots. This geometry accurately resembling the actual dimensions of thyroid phantom. A planar image of 500k counts with 128x128 matrix size was acquired using simulation model and in actual experimental setup. Upon image acquisition, quantitative image analysis was performed by investigating the total number of counts in image, the contrast of the image, radioactivity distributions on image and the dimension of hot spot. Algorithm for each quantification is described in detail. The difference in estimated and actual values for both simulation and experimental setup is analyzed for radioactivity distribution and dimension of hot spot. Results: The results show that the difference between contrast level of simulation image and experimental image is within 2%. The difference in the total count between simulation and actual study is 0.4%. The results of activity estimation show that the relative difference between estimated and actual activity for experimental and simulation is 4.62% and 3.03% respectively. The deviation in estimated diameter of hot spot for both simulation and experimental study are similar which is 0.5 pixel. In conclusion, the comparisons show good agreement between the simulation and experimental data.

Keywords: gamma camera, Geant4 application of tomographic emission (GATE), Monte Carlo, thyroid imaging

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Authors: Mohd Sabri Minhat, Nurul Adilla Mohd Subha

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The PUSPATI TRIGA Reactor (RTP), Malaysia reached its first criticality on June 28, 1982, with power capacity 1MW thermal. The Feedback Control Algorithm (FCA) which is conventional Proportional-Integral (PI) controller, was used for present power control method to control fission process in RTP. It is important to ensure the core power always stable and follows load tracking within acceptable steady-state error and minimum settling time to reach steady-state power. At this time, the system could be considered not well-posed with power tracking performance. However, there is still potential to improve current performance by developing next generation of a novel design nuclear core power control. In this paper, the dual-mode predictions which are proposed in modelling Optimal Model Predictive Control (OMPC), is presented in a state-space model to control the core power. The model for core power control was based on mathematical models of the reactor core, OMPC, and control rods selection algorithm. The mathematical models of the reactor core were based on neutronic models, thermal hydraulic models, and reactivity models. The dual-mode prediction in OMPC for transient and terminal modes was based on the implementation of a Linear Quadratic Regulator (LQR) in designing the core power control. The combination of dual-mode prediction and Lyapunov which deal with summations in cost function over an infinite horizon is intended to eliminate some of the fundamental weaknesses related to MPC. This paper shows the behaviour of OMPC to deal with tracking, regulation problem, disturbance rejection and caters for parameter uncertainty. The comparison of both tracking and regulating performance is analysed between the conventional controller and OMPC by numerical simulations. In conclusion, the proposed OMPC has shown significant performance in load tracking and regulating core power for nuclear reactor with guarantee stabilising in the closed-loop.

Keywords: core power control, dual-mode prediction, load tracking, optimal model predictive control

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Authors: Dhouibi Mohamed, Stirbu Bogdan, Chabotier André, Pirlot Marc

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Effects of erosion and wear on the performance of small caliber guns have been analyzed throughout numerical and experimental studies. Mainly, qualitative observations were performed. Correlations between the volume change of the chamber and the maximum pressure are limited. This paper focuses on the development of a numerical model to predict the maximum pressure evolution when the interior shape of the chamber changes in the different weapon’s life phases. To fulfill this goal, an experimental campaign, followed by a numerical simulation study, is carried out. Two test barrels, « 5.56x45mm NATO » and « 7.62x51mm NATO,» are considered. First, a Coordinate Measuring Machine (CMM) with a contact scanning probe is used to measure the interior profile of the barrels after each 300-shots cycle until their worn out. Simultaneously, the EPVAT (Electronic Pressure Velocity and Action Time) method with a special WEIBEL radar are used to measure: (i) the chamber pressure, (ii) the action time, (iii) and the bullet velocity in each barrel. Second, a numerical simulation study is carried out. Thus, a coupled interior ballistic model is developed using the dynamic finite element program LS-DYNA. In this work, two different models are elaborated: (i) coupled Eularien Lagrangian method using fluid-structure interaction (FSI) techniques and a coupled thermo-mechanical finite element using a lumped parameter model (LPM) as a subroutine. Those numerical models are validated and checked through three experimental results, such as (i) the muzzle velocity, (ii) the chamber pressure, and (iii) the surface morphology of fired projectiles. Results show a good agreement between experiments and numerical simulations. Next, a comparison between the two models is conducted. The projectile motions, the dynamic engraving resistances and the maximum pressures are compared and analyzed. Finally, using this obtained database, a statistical correlation between the muzzle velocity, the maximum pressure and the chamber volume is established.

Keywords: engraving process, finite element analysis, gun barrel erosion, interior ballistics, statistical correlation

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Authors: Zehra Aybike Kılıç, Alpin Köknel Yener

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Daylight is a powerful driver in terms of improving human health, enhancing productivity and creating sustainable solutions by minimizing energy demand. A proper daylighting system allows not only a pleasant and attractive visual and thermal environment, but also reduces lighting energy consumption and heating/cooling energy load with the optimization of aperture size, glazing type and solar control strategy, which are the major design parameters of daylighting system design. Particularly, in high-rise buildings where large openings that allow maximum daylight and view out are preferred, evaluation of daylight performance by considering the major parameters of the building envelope design becomes crucial in terms of ensuring occupants’ comfort and improving energy efficiency. Moreover, it is increasingly necessary to examine the daylighting design of high-rise residential buildings, considering the share of residential buildings in the construction sector, the duration of occupation and the changing space requirements. This study aims to identify a proper daylighting design solution considering window area, glazing type and solar control strategy for a high-residential building in terms of visual comfort and lighting energy efficiency. The dynamic simulations are carried out/conducted by DIVA for Rhino version 4.1.0.12. The results are evaluated with Daylight Autonomy (DA) to demonstrate daylight availability in the space and Daylight Glare Probability (DGP) to describe the visual comfort conditions related to glare. Furthermore, it is also analyzed that the lighting energy consumption occurred in each scenario to determine the optimum solution reducing lighting energy consumption by optimizing daylight performance. The results revealed that it is only possible that reduction in lighting energy consumption as well as providing visual comfort conditions in buildings with the proper daylighting design decision regarding glazing type, transparency ratio and solar control device.

Keywords: daylighting , glazing type, lighting energy efficiency, residential building, solar control strategy, visual comfort

Procedia PDF Downloads 155

Authors: Shreya Sara Ittycheria, K. C. Sivakumar, Shijulal Nelson Sathi, Priya Srinivas

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hCG, a heterodimer composed of α and β subunits, is a peptide hormone having numerous biological functions. Although hCG is expressed by placenta during pregnancy, ectopic β-hCG secretion is observed in many non-trophoblastic tumors including that of breast. In-vitro and in-vivo studies done in the lab, have proved that BRCA1 defective cancers express β-hCG and when β-hCG is expressed or supplemented, it promotes tumor progression and exhibits resistance to carboplatin and ABT888, in such cancers but not in BRCA1 wild type cancers. In cancer cells, instead of binding to its regular receptor, LH-CGR, β-hCG binds with Transforming Growth Factor Receptor 2 (TGFβRII) and phosphorylates it resulting in faster tumor progression through the Smad signaling pathway. Targeting β-hCG could be a potential therapeutic strategy for managing BRCA1 defective cancers. Here, molecular docking and dynamic simulation studies were done to identify potential small molecule inhibitors against β-hCG as there are currently no such inhibitors reported. The binding sites of TGFβRII on β-hCG were identified from the top 10 predicted complexes from Z Dock. Virtual screening of selected commercially available small molecules from various libraries such as ZINC, NCI and Life Chemicals amounting to a total of 50,025 molecules were done. Four potential small molecule inhibitors were identified, RgcbPs-1, RgcbPs-2, RgcbPs-3 and RgcbPs-4 with binding affinities -60.778 kcal/mol, -45.447 kcal/mol, -65.2268 kcal/mol and -82.040 kcal/mol respectively. Further, 100ns Molecular Dynamics (MD) simulation showed that these molecules form stable complexes with β-hCG. RgcbPs-1 maintains hydrogen bonds with Q54, L52, Q46, C100, G36, C57, C38 residues, RgcbPs-2 maintains hydrogen bonds with A83 residue, RgcbPs-3 maintains hydrogen bonds with C57, Y58, R94, G101 residues and RgcbPs-4 maintains hydrogen bonds with G36, C38, T40, C57, D99, C100, G101 and L104 residues of β-hCG all of which coincide with the TGFβRII binding site on β-hCG. These results show that these two inhibitors could be used either singly or in combination for inhibiting β-hCG from binding to TGFβRII and thereby directly inhibiting the tumorigenesis pathway.

Keywords: β-hCG, breast cancer, dynamic simulations, molecular docking, small molecule inhibitors, virtual screening.

Procedia PDF Downloads 75