Search results for: computational musicology

Authors: Sisay Wondmagegn Molla, Mulugeta Admasu Delele, Tadelle Nigusu Mekonen

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It is common to observe quality deterioration and mechanical injury of horticulture products as a result of suboptimal design and handling of the packaging systems. Society uses the old and primitive way of handling horticulture products, which is produced through trial and error This method is known to have many limitations on quality, environmental pollution, labor and cost. Ethiopia stands first in bamboo resources in Africa, which is 67 % of the African and 7 % of the world's bamboo resources. The purpose of this project was to design and develop bamboo-based ventilated horticultural produce crates using validated computational fluid dynamics (CFD). The model was used to predict the airflow and temperature distribution inside the loaded crate. The study included: sizing, collection of the thermo-physical properties, and designing and developing a CFD model of the bamboo-based ventilated horticultural crate. The designed crate (40×30×25cm) had a capacity of about 18 kg, and cold air temperature (130C) was used for cooling the fruit. Airflow in the loaded crate is far from uniform. There is a relatively high-velocity flow at the top, near inlet and near outlet sections, and a relatively low airflow near the center of the loaded crate. The predicted velocity variation within the bulk of the produce was relatively large, it was in the range of 0.04-7m/s. The vented produce package contributed the highest cooling airflow resistance. Similar to the airflow, the cooling characteristics of the product were not uniform. There was a difference in the cooling rate of the produce in the airflow direction and from the top to the bottom section of the loaded crate. The products that were located near the inlet side and top of the bulk showed a faster cooling rate than the rest of the bulk. The result showed that the produced volume average temperature was 17.9°C after a cooling period of 3 hr. It was reduced by 12.05°C. The result showed the potential of the CFD modeling approach in developing the bamboo-based design of horticultural produce crates in terms of airflow and heat transfer characteristics.

Keywords: bamboo, modeling, cooling, horticultural, packaging

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Authors: Talal Alsulaiman, Khaldoun Khashanah

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In this paper, we provided a literature survey on the artificial stock problem (ASM). The paper began by exploring the complexity of the stock market and the needs for ASM. ASM aims to investigate the link between individual behaviors (micro level) and financial market dynamics (macro level). The variety of patterns at the macro level is a function of the AFM complexity. The financial market system is a complex system where the relationship between the micro and macro level cannot be captured analytically. Computational approaches, such as simulation, are expected to comprehend this connection. Agent-based simulation is a simulation technique commonly used to build AFMs. The paper proceeds by discussing the components of the ASM. We consider the roles of behavioral finance (BF) alongside the traditionally risk-averse assumption in the construction of agent's attributes. Also, the influence of social networks in the developing of agents’ interactions is addressed. Network topologies such as a small world, distance-based, and scale-free networks may be utilized to outline economic collaborations. In addition, the primary methods for developing agents learning and adaptive abilities have been summarized. These incorporated approach such as Genetic Algorithm, Genetic Programming, Artificial neural network and Reinforcement Learning. In addition, the most common statistical properties (the stylized facts) of stock that are used for calibration and validation of ASM are discussed. Besides, we have reviewed the major related previous studies and categorize the utilized approaches as a part of these studies. Finally, research directions and potential research questions are argued. The research directions of ASM may focus on the macro level by analyzing the market dynamic or on the micro level by investigating the wealth distributions of the agents.

Keywords: artificial stock markets, market dynamics, bounded rationality, agent based simulation, learning, interaction, social networks

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Authors: Zahid Ullah, Atlas Khan

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The rapid advancements in data collection, storage, and processing capabilities have led to an explosion of data in various domains. In this era of big data, mathematical sciences play a crucial role in uncovering valuable insights and driving informed decision-making through data analytics. The purpose of this abstract is to present the latest advances in mathematical sciences and their application in harnessing the power of data analytics. This abstract highlights the interdisciplinary nature of data analytics, showcasing how mathematics intersects with statistics, computer science, and other related fields to develop cutting-edge methodologies. It explores key mathematical techniques such as optimization, mathematical modeling, network analysis, and computational algorithms that underpin effective data analysis and interpretation. The abstract emphasizes the role of mathematical sciences in addressing real-world challenges across different sectors, including finance, healthcare, engineering, social sciences, and beyond. It showcases how mathematical models and statistical methods extract meaningful insights from complex datasets, facilitating evidence-based decision-making and driving innovation. Furthermore, the abstract emphasizes the importance of collaboration and knowledge exchange among researchers, practitioners, and industry professionals. It recognizes the value of interdisciplinary collaborations and the need to bridge the gap between academia and industry to ensure the practical application of mathematical advancements in data analytics. The abstract highlights the significance of ongoing research in mathematical sciences and its impact on data analytics. It emphasizes the need for continued exploration and innovation in mathematical methodologies to tackle emerging challenges in the era of big data and digital transformation. In summary, this abstract sheds light on the advances in mathematical sciences and their pivotal role in unveiling the power of data analytics. It calls for interdisciplinary collaboration, knowledge exchange, and ongoing research to further unlock the potential of mathematical methodologies in addressing complex problems and driving data-driven decision-making in various domains.

Keywords: mathematical sciences, data analytics, advances, unveiling

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Authors: Florina Dutt, Subhajit Das, Matthew Swartz

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Lighting design and its impact on indoor comfort conditions are an integral part of good interior design. Impact of lighting in an interior space is manifold and it involves many sub components like glare, color, tone, luminance, control, energy efficiency, flexibility etc. While other components have been researched and discussed multiple times, this paper discusses the research done to understand the glare component from an artificial lighting source in an indoor space. Consequently, the paper discusses a parametric model to convey real time glare level in an interior space to the designer/ architect. Our end users are architects and likewise for them it is of utmost importance to know what impression the proposed lighting arrangement and proposed furniture layout will have on indoor comfort quality. This involves specially those furniture elements (or surfaces) which strongly reflect light around the space. Essentially, the designer needs to know the ramification of the ‘discomfortable glare’ at the early stage of design cycle, when he still can afford to make changes to his proposed design and consider different routes of solution for his client. Unfortunately, most of the lighting analysis tools that are present, offer rigorous computation and analysis on the back end eventually making it challenging for the designer to analyze and know the glare from interior light quickly. Moreover, many of them do not focus on glare aspect of the artificial light. That is why, in this paper, we explain a novel approach to approximate interior glare data. Adding to that we visualize this data in a color coded format, expressing the implications of their proposed interior design layout. We focus on making this analysis process very fluid and fast computationally, enabling complete user interaction with the capability to vary different ranges of user inputs adding more degrees of freedom for the user. We test our proposed parametric model on a case study, a Computer Lab space in our college facility.

Keywords: computational geometry, glare impact in interior space, info visualization, parametric lighting analysis

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Authors: Armando A. Rodríguez, Emilio Salceda, Anoland Garateix, André J. Zaharenko, Steve Peigneur, Omar López, Tirso Pons, Michael Richardson, Maylín Díaz, Yasnay Hernández, Ludger Ständker, Jan Tytgat, Enrique Soto

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Acid-sensing ion channels are cation (Na+) channels activated by a pH drop. These proteins belong to the ENaC/degenerin superfamily of sodium channels. ASICs are involved in sensory perception, synaptic plasticity, learning, memory formation, cell migration and proliferation, nociception, and neurodegenerative disorders, among other processes; therefore those molecules that specifically target these channels are of growing pharmacological and biomedical interest. Sea anemones produce a large variety of ion channels peptide toxins; however, those acting on ligand-gated ion channels, such as Glu-gated, Ach-gated ion channels, and acid-sensing ion channels (ASICs), remain barely explored. The peptide PhcrTx1 is the first compound characterized from the sea anemone Phymanthus crucifer, and it constitutes a novel ASIC inhibitor. This peptide was purified by chromatographic techniques and pharmacologically characterized on acid-sensing ion channels of mammalian neurons using patch-clamp techniques. PhcrTx1 inhibited ASIC currents with an IC50 of 100 nM. Edman degradation yielded a sequence of 32 amino acids residues, with a molecular mass of 3477 Da by MALDI-TOF. No similarity to known sea anemone peptides was found in protein databases. The computational analysis of Cys-pattern and secondary structure arrangement suggested that this is a structurally ICK (Inhibitor Cystine Knot)-type peptide, a scaffold that had not been found in sea anemones but in other venomous organisms. These results show that PhcrTx1 represents the first member of a new structural group of sea anemones toxins acting on ASICs. Also, this peptide constitutes a novel template for the development of drugs against pathologies related to ASICs function.

Keywords: animal toxin, inhibitor cystine knot, ion channel, sea anemone

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Authors: Chen Xiatong

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The study aims to explore the interrelationship between corporate governance factors and firm performance in Mainland China using a mixed-method approach. To clarify the current effectiveness of corporate governance, uncover the complex interrelationships between governance factors and firm performance, and enhance understanding of corporate governance strategies in Mainland China. The research involves quantitative methods like statistical analysis of governance factors and firm performance data, as well as qualitative approaches including policy research, case studies, and interviews with staff members. The study aims to reveal the current effectiveness of corporate governance in Mainland China, identify complex interrelationships between governance factors and firm performance, and provide suggestions for companies to enhance their governance practices. The research contributes to enriching the literature on corporate governance by providing insights into the effectiveness of governance practices in Mainland China and offering suggestions for improvement. Quantitative data will be gathered through surveys and sampling methods, focusing on governance factors and firm performance indicators. Qualitative data will be collected through policy research, case studies, and interviews with staff members. Quantitative data will be analyzed using statistical, mathematical, and computational techniques. Qualitative data will be analyzed through thematic analysis and interpretation of policy documents, case study findings, and interview responses. The study addresses the effectiveness of corporate governance in Mainland China, the interrelationship between governance factors and firm performance, and staff members' perceptions of corporate governance strategies. The research aims to enhance understanding of corporate governance effectiveness, enrich the literature on governance practices, and contribute to the field of business management and human resources management in Mainland China.

Keywords: corporate governance, business management, human resources management, board of directors

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Authors: Nicholas Pearce, Eun-jin Kim

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Pathologies of the cardiovascular (CV) system remain a serious and deadly health problem for human society. Computational modelling provides a relatively accessible tool for diagnosis, treatment, and research into CV disorders. However, numerical models of the CV system have largely focused on the function of the ventricles, frequently overlooking the behaviour of the atria. Furthermore, in the study of the pressure-volume relationship of the heart, which is a key diagnosis of cardiac vascular pathologies, previous works often evoke popular yet questionable time-varying elastance (TVE) method that imposes the pressure-volume relationship instead of calculating it consistently. Despite the convenience of the TVE method, there have been various indications of its limitations and the need for checking its validity in different scenarios. A model of the combined left ventricle (LV) and left atrium (LA) is presented, which consistently considers various feedback mechanisms in the heart without having to use the TVE method. Specifically, a synergistic model of the left ventricle is extended and modified to include the function of the LA. The synergy of the original model is preserved by modelling the electro-mechanical and chemical functions of the micro-scale myofiber for the LA and integrating it with the microscale and macro-organ-scale heart dynamics of the left ventricle and CV circulation. The atrioventricular node function is included and forms the conduction pathway for electrical signals between the atria and ventricle. The model reproduces the essential features of LA behaviour, such as the two-phase pressure-volume relationship and the classic figure of eight pressure-volume loops. Using this model, disorders in the internal cardiac electrical signalling are investigated by recreating the mechano-electric feedback (MEF), which is impossible where the time-varying elastance method is used. The effects of AV node block and slow conduction are then investigated in the presence of an atrial arrhythmia. It is found that electrical disorders and arrhythmia in the LA degrade the CV system by reducing the cardiac output, power, and heart rate.

Keywords: cardiovascular system, left atrium, numerical model, MEF

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Authors: Teng Li, Kamran Mohseni

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This paper presents an inviscid regularization technique that is capable of regularizing the shocks and sharp interfaces simultaneously in the shock-interface interaction simulations. The direct numerical simulation of flows involving shocks has been investigated for many years and a lot of numerical methods were developed to capture the shocks. However, most of these methods rely on the numerical dissipation to regularize the shocks. Moreover, in high Reynolds number flows, the nonlinear terms in hyperbolic Partial Differential Equations (PDE) dominates, constantly generating small scale features. This makes direct numerical simulation of shocks even harder. The same difficulty happens in two-phase flow with sharp interfaces where the nonlinear terms in the governing equations keep sharpening the interfaces to discontinuities. The main idea of the proposed technique is to average out the small scales that is below the resolution (observable scale) of the computational grid by filtering the convective velocity in the nonlinear terms in the governing PDE. This technique is named “observable method” and it results in a set of hyperbolic equations called observable equations, namely, observable Navier-Stokes or Euler equations. The observable method has been applied to the flow simulations involving shocks, turbulence, and two-phase flows, and the results are promising. In the current paper, the observable method is examined on the performance of regularizing shocks and interfaces at the same time in shock-interface interaction problems. Bubble-shock interactions and Richtmyer-Meshkov instability are particularly chosen to be studied. Observable Euler equations will be numerically solved with pseudo-spectral discretization in space and third order Total Variation Diminishing (TVD) Runge Kutta method in time. Results are presented and compared with existing publications. The interface acceleration and deformation and shock reflection are particularly examined.

Keywords: compressible flow simulation, inviscid regularization, Richtmyer-Meshkov instability, shock-bubble interactions.

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Authors: Samar Swaid

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Today, corporates are moving toward the adoption of Design-Thinking techniques to develop products and services, putting their consumer as the heart of the development process. One of the leading companies in Design-Thinking, IDEO (Innovation, Design, Engineering Organization), defines Design-Thinking as an approach to problem-solving that relies on a set of multi-layered skills, processes, and mindsets that help people generate novel solutions to problems. Design thinking may result in new ideas, narratives, objects or systems. It is about redesigning systems, organizations, infrastructures, processes, and solutions in an innovative fashion based on the users' feedback. Tim Brown, president and CEO of IDEO, sees design thinking as a human-centered approach that draws from the designer's toolkit to integrate people's needs, innovative technologies, and business requirements. The application of design thinking has been witnessed to be the road to developing innovative applications, interactive systems, scientific software, healthcare application, and even to utilizing Design-Thinking to re-think business operations, as in the case of Airbnb. Recently, there has been a movement to apply design thinking to machine learning and artificial intelligence to ensure creating the "wow" effect on consumers. The Association of Computing Machinery task force on Data Science program states that" Data scientists should be able to implement and understand algorithms for data collection and analysis. They should understand the time and space considerations of algorithms. They should follow good design principles developing software, understanding the importance of those principles for testability and maintainability" However, this definition hides the user behind the machine who works on data preparation, algorithm selection and model interpretation. Thus, the Data Science program includes design thinking to ensure meeting the user demands, generating more usable machine learning tools, and developing ways of framing computational thinking. Here, describe the fundamentals of Design-Thinking and teaching modules for data science programs.

Keywords: data science, design thinking, AI, currculum, transformation

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Authors: Sinan Bilgen, Bekir Ozer Ay, Nilay Sezer Uzol

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After decades of conventional shapes, irregular forms with complex geometries are getting more popular for form generation of tall buildings all over the world. This trend has recently brought out diverse building forms such as twisting tall buildings. This study investigates both the aerodynamic and design features of twisting tall buildings through comparative analyses. Since twisting a tall building give rise to additional complexities related with the form and structural system, lateral load effects become of greater importance on these buildings. The aim of this study is to analyze the inherent characteristics of these iconic forms by comparing the wind loads on twisting tall buildings with those on their prismatic twins. Through a case study research, aerodynamic analyses of an existing twisting tall building and its prismatic counterpart were performed and the results have been compared. The prismatic twin of the original building were generated by removing the progressive rotation of its floors with the same plan area and story height. Performance-based measures under investigation have been evaluated in conjunction with the architectural design. Aerodynamic effects have been analyzed by both wind tunnel tests and computational methods. High frequency base balance tests and pressure measurements on 3D models were performed to evaluate wind load effects on a global and local scale. Comparisons of flat and real surface models were conducted to further evaluate the effects of the twisting form without façade texture contribution. Comparisons highlighted that, the twisting form under investigation shows better aerodynamic behavior both for along wind but particularly for across wind direction. Compared to the prismatic counterpart; twisting model is superior on reducing vortex-shedding dynamic response by disorganizing the wind vortices. Consequently, despite the difficulties arisen from inherent complexity of twisted forms, they could still be feasible and viable with their attractive images in the realm of tall buildings.

Keywords: aerodynamic tests, motivation for twisting, tall buildings, twisted forms, wind excitation

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Authors: Martin Adlington, Boris Ceranic, Sally Shazhad

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In an effort to reduce carbon emissions, changes in UK regulations, such as Part L Conservation of heat and power, dictates improved thermal insulation and enhanced air tightness. These changes were a direct response to the UK Government being fully committed to achieving its carbon targets under the Climate Change Act 2008. The goal is to reduce emissions by at least 80% by 2050. Factors such as climate change are likely to exacerbate the problem of overheating, as this phenomenon expects to increase the frequency of extreme heat events exemplified by stagnant air masses and successive high minimum overnight temperatures. However, climate change is not the only concern relevant to overheating, as research signifies, location, design, and occupation; construction type and layout can also play a part. Because of this growing problem, research shows the possibility of health effects on occupants of buildings could be an issue. Increases in temperature can perhaps have a direct impact on the human body’s ability to retain thermoregulation and therefore the effects of heat-related illnesses such as heat stroke, heat exhaustion, heat syncope and even death can be imminent. This review paper presents a comprehensive evaluation of the current literature on the causes and health effects of overheating in buildings and has examined the differing applied assessment approaches used to measure the concept. Firstly, an overview of the topic was presented followed by an examination of overheating research work from the last decade. These papers form the body of the article and are grouped into a framework matrix summarizing the source material identifying the differing methods of analysis of overheating. Cross case evaluation has identified systematic relationships between different variables within the matrix. Key areas focused on include, building types and country, occupants behavior, health effects, simulation tools, computational methods.

Keywords: overheating, climate change, thermal comfort, health

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Authors: Seyed-Yaser Nabavi-Chashmi, Davood Asadi, Karim Ahmadi, Eren Demir

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The landing phase of a UAV is very critical as there are many uncertainties in this phase, which can easily entail a hard landing or even a crash. In this paper, the estimation of relative distance and velocity to the ground, as one of the most important processes during the landing phase, is studied. Using accurate measurement sensors as an alternative approach can be very expensive for sensors like LIDAR, or with a limited operational range, for sensors like ultrasonic sensors. Additionally, absolute positioning systems like GPS or IMU cannot provide distance to the ground independently. The focus of this paper is to determine whether we can measure the relative distance and velocity of UAV and ground in the landing phase using just low-resolution images taken by a monocular camera. The Lucas-Konda feature detection technique is employed to extract the most suitable feature in a series of images taken during the UAV landing. Two different approaches based on Extended Kalman Filters (EKF) have been proposed, and their performance in estimation of the relative distance and velocity are compared. The first approach uses the kinematics of the UAV as the process and the calculated optical flow as the measurement; On the other hand, the second approach uses the feature’s projection on the camera plane (pixel position) as the measurement while employing both the kinematics of the UAV and the dynamics of variation of projected point as the process to estimate both relative distance and relative velocity. To verify the results, a sequence of low-quality images taken by a camera that is moving on a specifically developed testbed has been used to compare the performance of the proposed algorithm. The case studies show that the quality of images results in considerable noise, which reduces the performance of the first approach. On the other hand, using the projected feature position is much less sensitive to the noise and estimates the distance and velocity with relatively high accuracy. This approach also can be used to predict the future projected feature position, which can drastically decrease the computational workload, as an important criterion for real-time applications.

Keywords: altitude estimation, drone, image processing, trajectory planning

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Authors: Nishanthi N. S., Srikanth Vedantam

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Intracellular delivery of materials has always proved to be a challenge in research and therapeutic applications. Usually, vector-based methods, such as liposomes and polymeric materials, and physical methods, such as electroporation and sonoporation have been used for introducing nucleic acids or proteins. Reliance on exogenous materials, toxicity, off-target effects was the short-comings of these methods. Microinjection was an alternative process which addressed the above drawbacks. However, its low throughput had hindered its adoption widely. Mechanical deformation of cells by squeezing them through constriction channel can cause the temporary development of pores that would facilitate non-targeted diffusion of materials. Advantages of this method include high efficiency in intracellular delivery, a wide choice of materials, improved viability and high throughput. This cell squeezing process can be studied deeper by employing simple models and efficient computational procedures. In our current work, we present a finite sized dissipative particle dynamics (FDPD) model to simulate the dynamics of the cell flowing through a constricted channel. The cell is modeled as a capsule with FDPD particles connected through a spring network to represent the membrane. The total energy of the capsule is associated with linear and radial springs in addition to constraint of the fixed area. By performing detailed simulations, we studied the strain on the membrane of the capsule for channels with varying constriction heights. The strain on the capsule membrane was found to be similar though the constriction heights vary. When strain on the membrane was correlated to the development of pores, we found higher porosity in capsule flowing in wider channel. This is due to localization of strain to a smaller region in the narrow constriction channel. But the residence time of the capsule increased as the channel constriction narrowed indicating that strain for an increased time will cause less cell viability.

Keywords: capsule, cell squeezing, dissipative particle dynamics, intracellular delivery, microfluidics, numerical simulations

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Authors: Q. Ni, J. A. Serna, D. Holland, X. Wang

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The objective of this study is to develop Nuclear Magnetic Resonance (NMR) techniques to enhance bone related research applied on normal and disuse (Biglycan knockout) mice bone in vitro by using both low-field and high-field NMR simultaneously. It is known that the total amplitude of T₂ relaxation envelopes, measured by the Carr-Purcell-Meiboom-Gill NMR spin echo train (CPMG), is a representation of the liquid phase inside the pores. Therefore, the NMR CPMG magnetization amplitude can be transferred to the volume of water after calibration with the NMR signal amplitude of the known volume of the selected water. In this study, the distribution of mobile water, porosity that can be determined by using low-field (20 MHz) CPMG relaxation technique, and the pore size distributions can be determined by a computational inversion relaxation method. It is also known that the total proton intensity of magnetization from the NMR free induction decay (FID) signal is due to the water present inside the pores (mobile water), the water that has undergone hydration with the bone (bound water), and the protons in the collagen and mineral matter (solid-like protons). Therefore, the components of total mobile and bound water within bone that can be determined by low-field NMR free induction decay technique. Furthermore, the bound water in solid phase (mineral and organic constituents), especially, the dominated component of calcium hydroxyapatite (Ca₁₀(OH)₂(PO₄)₆) can be determined by using high-field (400 MHz) magic angle spinning (MAS) NMR. With MAS technique reducing NMR spectral linewidth inhomogeneous broadening and susceptibility broadening of liquid-solid mix, in particular, we can conduct further research into the ¹H and ³¹P elements and environments of bone materials to identify the locations of bound water such as OH- group within minerals and bone architecture. We hypothesize that with low-field and high-field magic angle spinning NMR can provide a more complete interpretation of water distribution, particularly, in bound water, and these data are important to access bone quality and predict the mechanical behavior of bone.

Keywords: bone, mice bone, NMR, water in bone

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Authors: Van Trieu, Shouhuai Xu, Yusheng Feng

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Tracking attack trajectories can be difficult, with limited information about the nature of the attack. Even more difficult as attack information is collected by Intrusion Detection Systems (IDSs) due to the current IDSs having some limitations in identifying malicious and anomalous traffic. Moreover, IDSs only point out the suspicious events but do not show how the events relate to each other or which event possibly cause the other event to happen. Because of this, it is important to investigate new methods capable of performing the tracking of attack trajectories task quickly with less attack information and dependency on IDSs, in order to prioritize actions during incident responses. This paper proposes a two-level graph causality framework for tracking attack trajectories in internet networks by leveraging observable malicious behaviors to detect what is the most probable attack events that can cause another event to occur in the system. Technically, given the time series of malicious events, the framework extracts events with useful features, such as attack time and port number, to apply to the conditional independent tests to detect the relationship between attack events. Using the academic datasets collected by IDSs, experimental results show that the framework can quickly detect the causal pairs that offer meaningful insights into the nature of the internet network, given only reasonable restrictions on network size and structure. Without the framework’s guidance, these insights would not be able to discover by the existing tools, such as IDSs. It would cost expert human analysts a significant time if possible. The computational results from the proposed two-level graph network model reveal the obvious pattern and trends. In fact, more than 85% of causal pairs have the average time difference between the causal and effect events in both computed and observed data within 5 minutes. This result can be used as a preventive measure against future attacks. Although the forecast may be short, from 0.24 seconds to 5 minutes, it is long enough to be used to design a prevention protocol to block those attacks.

Keywords: causality, multilevel graph, cyber-attacks, prediction

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Authors: Mahdi Allaoua Seklab, Süleyman BaşTürk

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In the quest to enhance coastal environmental health, this study introduces a fully autonomous beach cleaning machine, a breakthrough in leveraging green energy and advanced artificial intelligence for ecological preservation. Designed to operate independently, the machine is propelled by a solar-powered system, underscoring a commitment to sustainability and the use of renewable energy in autonomous robotics. The vehicle's autonomous navigation is achieved through a sophisticated integration of LIDAR and a camera system, utilizing an SSD MobileNet V2 object detection model for accurate and real-time trash identification. The SSD framework, renowned for its efficiency in detecting objects in various scenarios, is coupled with the lightweight and precise highly MobileNet V2 architecture, making it particularly suited for the computational constraints of on-board processing in mobile robotics. Training of the SSD MobileNet V2 model was conducted on Google Colab, harnessing cloud-based GPU resources to facilitate a rapid and cost-effective learning process. The model was refined with an extensive dataset of annotated beach debris, optimizing the parameters using the Adam optimizer and a cross-entropy loss function to achieve high-precision trash detection. This capability allows the machine to intelligently categorize and target waste, leading to more effective cleaning operations. This paper details the design and functionality of the beach cleaning machine, emphasizing its autonomous operational capabilities and the novel application of AI in environmental robotics. The results showcase the potential of such technology to fill existing gaps in beach maintenance, offering a scalable and eco-friendly solution to the growing problem of coastal pollution. The deployment of this machine represents a significant advancement in the field, setting a new standard for the integration of autonomous systems in the service of environmental stewardship.

Keywords: autonomous beach cleaning machine, renewable energy systems, coastal management, environmental robotics

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Authors: Sergio Alejandro Cuevas, Catherine Etchebest, Fernando Luis Barroso Da Silva

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The flavivirus genus has several organisms responsible for generating various diseases in humans. Special in Brazil, Zika (ZIKV), Dengue (DENV) and Yellow Fever (YFV) viruses have raised great health concerns due to the high number of cases affecting the area during the last years. Diagnostic is still a difficult issue since the clinical symptoms are highly similar. The understanding of their common structural/dynamical and biomolecular interactions features and differences might suggest alternative strategies towards differential serological diagnostics and therapeutic intervention. Due to their immunogenicity, the primary focus of this study was on the ZIKV, DENV and YFV non-structural proteins 1 (NS1) protein. By means of computational studies, we calculated the main physical chemical properties of this protein from different strains that are directly responsible for the biomolecular interactions and, therefore, can be related to the differential infectivity of the strains. We also mapped the electrostatic differences at both the sequence and structural levels for the strains from Uganda to Brazil that could suggest possible molecular mechanisms for the increase of the virulence of ZIKV. It is interesting to note that despite the small changes in the protein sequence due to the high sequence identity among the studied strains, the electrostatic properties are strongly impacted by the pH which also impact on their biomolecular interactions with partners and, consequently, the molecular viral biology. African and Asian strains are distinguishable. Exploring the interfaces used by NS1 to self-associate in different oligomeric states, and to interact with membranes and the antibody, we could map the strategy used by the ZIKV during its evolutionary process. This indicates possible molecular mechanisms that can explain the different immunological response. By the comparison with the known antibody structure available for the West Nile virus, we demonstrated that the antibody would have difficulties to neutralize the NS1 from the Brazilian strain. The present study also opens up perspectives to computationally design high specificity antibodies.

Keywords: zika, biomolecular interactions, electrostatic interactions, molecular mechanisms

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Authors: Asma Zaib, Saeed Khan, Ayaz Ahmed Noonari, Sehrish Bint-e-Mohsin

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Breast cancer is the most common cancer among females worldwide and is estimated that more than 450,000 deaths are reported each year. It accounts for about 14% of all female cancer deaths. Angiogenesis plays an essential role in Breast cancer development, invasion, and metastasis. Breast cancer predominantly begins in luminal epithelial cells lining the normal breast ducts. Breast carcinoma likely requires coordinated efforts of both increased proliferation and increased motility to progress to metastatic stages.Resveratrol: a natural stilbenoid, has anti-inflammatory and anticancer effects that inhibits proliferation of variety of human cancer cell lines, including breast, prostate, stomach, colon, pancreatic, and thyroid cancers.The objective of this study is:To investigate anti-neoangiogenesis effects of Resveratrol in breast cancer and to analyze inhibitory effects of resveratrol on aromatase, Erα, HER2/neu, and VEGFR.Docking is the computational determination of binding affinity between molecule (protein structure and ligand).We performed molecular docking using Swiss-Dock and to determine docking effects of (1) Resveratrol with Aromatase, (2) Resveratrol with ERα (3) Resveratrol with HER2/neu and (4) Resveratrol with VEGFR2.Docking results of resveratrol determined inhibitory effects on aromatase with binding energy of -7.28 kcal/mol which shows anticancerous effects on estrogen dependent breast tumors. Resveratrol also show inhibitory effects on ERα and HER2/new with binging energy -8.02, and -6.74 respectively; which revealed anti-cytoproliferative effects upon breast cancer. On the other hand resveratrol v/s VEGFR showed potential inhibitory effects on neo-angiogenesis with binding energy -7.68 kcal/mol, angiogenesis is the important phenomenon that promote tumor development and metastasis. Resveratrol is an anti-breast cancer agent conformed by in silico studies, it has been identified that resveratrol can inhibit breast cancer cells proliferation by acting as competitive inhibitor of aromatase, ERα and HER2 neo, while neo-angiogemesis is restricted by binding to VEGFR which authenticates the anti-carcinogenic effects of resveratrol against breast cancer.

Keywords: angiogenesis, anti-cytoproliferative, molecular docking, resveratrol

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Authors: Mehdi Behbahani, Sebastian Rible, Charles Moulinec, Yvan Fournier, Mike Nicolai, Paolo Crosetto

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Computational Fluid Dynamics blood-flow simulations are increasingly used to develop and validate blood-contacting medical devices. This study shows that numerical simulations can provide additional and accurate estimates of relevant hemodynamic indicators (e.g., recirculation zones or wall shear stresses), which may be difficult and expensive to obtain from in-vivo or in-vitro experiments. The most recent FDA (Food and Drug Administration) benchmark consisted of a simplified centrifugal blood pump model that contains fluid flow features as they are commonly found in these devices with a clear focus on highly turbulent phenomena. The FDA centrifugal blood pump study is composed of six test cases with different volumetric flow rates ranging from 2.5 to 7.0 liters per minute, pump speeds, and Reynolds numbers ranging from 210,000 to 293,000. Within the frame of this study different turbulence models were tested including RANS models, e.g. k-omega, k-epsilon and a Reynolds Stress Model (RSM) and, LES. The partitioners Hilbert, METIS, ParMETIS and SCOTCH were used to create an unstructured mesh of 76 million elements and compared in their efficiency. Computations were performed on the JUQUEEN BG/Q architecture applying the highly parallel flow solver Code SATURNE and typically using 32768 or more processors in parallel. Visualisations were performed by means of PARAVIEW. Different turbulence models including all six flow situations could be successfully analysed and validated against analytical considerations and from comparison to other data-bases. It showed that an RSM represents an appropriate choice with respect to modeling high-Reynolds number flow cases. Especially, the Rij-SSG (Speziale, Sarkar, Gatzki) variant turned out to be a good approach. Visualisation of complex flow features could be obtained and the flow situation inside the pump could be characterized.

Keywords: blood flow, centrifugal blood pump, high performance computing, scalability, turbulence

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Authors: Mahtab Makaremi Masouleh, Günter Wozniak

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This work is part of a major research project concerning the design of a light temporary installable textile flood control structure. The motivation for this work is the great need of applying light structures for the protection of coastal areas from detrimental effects of rapid water runoff. The prime objective of the study is the numerical analysis of the interaction among free surface water flow and slender shaped pliable structures, playing a key role in safety performance of the intended system. First, the behavior of down scale membrane is examined under hydrostatic pressure by the Abaqus explicit solver, which is part of the finite element based commercially available SIMULIA software. Then the procedure to achieve a stable and convergent solution for strongly coupled media including fluids and structures is explained. A partitioned strategy is imposed to make both structures and fluids be discretized and solved with appropriate formulations and solvers. In this regard, finite element method is again selected to analyze the structural domain. Moreover, computational fluid dynamics algorithms are introduced for solutions in flow domains by means of a commercial package of Star CCM+. Likewise, SIMULIA co-simulation engine and an implicit coupling algorithm, which are available communication tools in commercial package of the Star CCM+, enable powerful transmission of data between two applied codes. This approach is discussed for two different cases and compared with available experimental records. In one case, the down scale membrane interacts with open channel flow, where the flow velocity increases with time. The second case illustrates, how the full scale flexible flood barrier behaves when a massive flotsam is accelerated towards it.

Keywords: finite element formulation, finite volume algorithm, fluid-structure interaction, light pliable structure, VOF multiphase model

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Authors: Thanh N. Do

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This paper addresses the modeling of two critical behaviors of concrete material in reinforced concrete components: (1) the increase in strength and ductility due to confining stresses from surrounding transverse steel reinforcements, and (2) the progressive deterioration in strength and stiffness due to high strain and/or cyclic loading. To improve the state-of-the-art, the author presents a new 3D constitutive model of concrete material based on plasticity and continuum damage mechanics theory to simulate both the confinement effect and the strength deterioration in reinforced concrete components. The model defines a yield function of the stress invariants and a compressive damage threshold based on the level of confining stresses to automatically capture the increase in strength and ductility when subjected to high compressive stresses. The model introduces two damage variables to describe the strength and stiffness deterioration under tensile and compressive stress states. The damage formulation characterizes well the degrading behavior of concrete material, including the nonsymmetric strength softening in tension and compression, as well as the progressive strength and stiffness degradation under primary and follower load cycles. The proposed damage model is implemented in a general purpose finite element analysis program allowing an extensive set of numerical simulations to assess its ability to capture the confinement effect and the degradation of the load-carrying capacity and stiffness of structural elements. It is validated against a collection of experimental data of the hysteretic behavior of reinforced concrete columns and shear walls under different load histories. These correlation studies demonstrate the ability of the model to describe vastly different hysteretic behaviors with a relatively consistent set of parameters. The model shows excellent consistency in response determination with very good accuracy. Its numerical robustness and computational efficiency are also very good and will be further assessed with large-scale simulations of structural systems.

Keywords: concrete, damage-plasticity, shear wall, confinement

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Authors: Victor Alves Barros Galvão, Israel Da Silveira Rego, Antonio Carlos Oliveira, Paulo Gilberto De Paula Toro

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The Brazilian hypersonic aerospace vehicle 14-X B, VHA 14-X B, is a vehicle integrated with the hypersonic airbreathing propulsion system based on supersonic combustion (scramjet), developing in Aerothermodynamics and hypersonic Prof. Henry T. Nagamatsu Laboratory, to conduct demonstration in atmospheric flight at the speed corresponding to Mach number 7 at an altitude of 30km. In the experimental procedure the hypersonic shock tunnel T3 was used, installed in that laboratory. This device simulates the flow over a model is fixed in the test section and can also simulate different atmospheric conditions. The scramjet technology offers substantial advantages to improve aerospace vehicle performance which flies at a hypersonic speed through the Earth's atmosphere by reducing fuel consumption on board. Basically, the scramjet is an aspirated aircraft engine fully integrated that uses oblique/conic shock waves generated during hypersonic flight, to promote the deceleration and compression of atmospheric air in scramjet inlet. During the hypersonic flight, the vehicle VHA 14-X will suffer atmospheric influences, promoting changes in the vehicle's angles of attack (angle that the mean line of vehicle makes with respect to the direction of the flow). Based on this information, a study is conducted to analyze the influences of changes in the vehicle's angle of attack during the atmospheric flight. Analytical theoretical analysis, simulation computational fluid dynamics and experimental investigation are the methodologies used to design a technological demonstrator prior to the flight in the atmosphere. This paper considers analysis of the thermodynamic properties (pressure, temperature, density, sound velocity) in lower surface of the VHA 14-X B. Also, it considers air as an ideal gas and chemical equilibrium, with and without boundary layer, considering changes in the vehicle's angle of attack (positive and negative in relation to the flow) and bi-dimensional expansion wave theory at the expansion section (Theory of Prandtl-Meyer).

Keywords: angle of attack, experimental hypersonic, hypersonic airbreathing propulsion, Scramjet

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Authors: Michal Bialy, Marcin Szlachetka, Mateusz Paszko

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This paper discusses the CFD results of heat transfer in water channels in the engine body. The research engine was a newly designed Diesel combustion engine. The engine has three cylinders with three pairs of opposed pistons inside. The engine will be able to generate 100 kW mechanical power at a crankshaft speed of 3,800-4,000 rpm. The water channels are in the engine body along the axis of the three cylinders. These channels are around the three combustion chambers. The water channels transfer combustion heat that occurs the cylinders to the external radiator. This CFD research was based on the ANSYS Fluent software and aimed to optimize the geometry of the water channels. These channels should have a maximum flow of heat from the combustion chamber or the external radiator. Based on the parallel simulation research, the boundary and initial conditions enabled us to specify average values of key parameters for our numerical analysis. Our simulation used the average momentum equations and turbulence model k-epsilon double equation. There was also used a real k-epsilon model with a function of a standard wall. The turbulence intensity factor was 10%. The working fluid mass flow rate was calculated for a single typical value, specified in line with the research into the flow rate of automotive engine cooling pumps used in engines of similar power. The research uses a series of geometric models which differ, for instance, in the shape of the cross-section of the channel along the axis of the cylinder. The results are presented as colourful distribution maps of temperature, speed fields and heat flow through the cylinder walls. Due to limitations of space, our paper presents the results on the most representative geometric model only. Acknowledgement: This work has been realized in the cooperation with The Construction Office of WSK ‘PZL-KALISZ’ S.A. and is part of Grant Agreement No. POIR.01.02.00-00-0002/15 financed by the Polish National Centre for Research and Development.

Keywords: Ansys fluent, combustion engine, computational fluid dynamics CFD, cooling system

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Authors: Wanderson Goncalves e Goncalves, José Alberto Silva de Sá

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Human actions are a threat to the balance and conservation of the Amazon forest. Therefore the environmental monitoring services play an important role as the preservation and maintenance of this environment. This study classified forest types using data from a forest inventory provided by the 'Florestal e da Biodiversidade do Estado do Pará' (IDEFLOR-BIO), located between the municipalities of Santarém, Juruti and Aveiro, in the state of Pará, Brazil, covering an area approximately of 600,000 hectares, Bands 3, 4 and 5 of the TM-Landsat satellite image, and Self - Organizing Maps. The information from the satellite images was extracted using QGIS software 2.8.1 Wien and was used as a database for training the neural network. The midpoints of each sample of forest inventory have been linked to images. Later the Digital Numbers of the pixels have been extracted, composing the database that fed the training process and testing of the classifier. The neural network was trained to classify two forest types: Rain Forest of Lowland Emerging Canopy (Dbe) and Rain Forest of Lowland Emerging Canopy plus Open with palm trees (Dbe + Abp) in the Mamuru Arapiuns glebes of Pará State, and the number of examples in the training data set was 400, 200 examples for each class (Dbe and Dbe + Abp), and the size of the test data set was 100, with 50 examples for each class (Dbe and Dbe + Abp). Therefore, total mass of data consisted of 500 examples. The classifier was compiled in Orange Data Mining 2.7 Software and was evaluated in terms of the confusion matrix indicators. The results of the classifier were considered satisfactory, and being obtained values of the global accuracy equal to 89% and Kappa coefficient equal to 78% and F1 score equal to 0,88. It evaluated also the efficiency of the classifier by the ROC plot (receiver operating characteristics), obtaining results close to ideal ratings, showing it to be a very good classifier, and demonstrating the potential of this methodology to provide ecosystem services, particularly in anthropogenic areas in the Amazon.

Keywords: artificial neural network, computational intelligence, pattern recognition, unsupervised learning

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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

Procedia PDF Downloads 568

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: Gaurav Prabhudesai, Gaetan Brill

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The sun's energy source comes from a hydrogen-to-helium thermonuclear reaction, generating a temperature of about 5760 K on its outer layer. On account of this high temperature, energy is radiated by the sun, a part of which reaches the earth. This sunlight, even after losing part of its energy en-route to scattering and absorption, provides a time and space averaged solar flux of 174.7 W/m^2 striking the earth’s surface. According to one study, the solar energy striking earth’s surface in one and a half hour is more than the energy consumption that was recorded in the year 2001 from all sources combined. Thus, technology for extraction of solar energy holds much promise for solving energy crisis. Of the many technologies developed in this regard, Concentrating Solar Power (CSP) plants with central solar tower and receiver system are very impressive because of their capability to provide a renewable energy that can be stored in the form of heat. One design of central receiver towers is an open cavity where sunlight is concentrated into by using mirrors (also called heliostats). This concentrated solar flux produces high temperature inside the cavity which can be utilized in an energy conversion process. The amount of energy captured is reduced by losses occurring at the cavity through all three modes viz., radiation to the atmosphere, conduction to the adjoining structure and convection. This study investigates the natural convection losses to the environment from the receiver. Computational fluid dynamics were used to simulate the fluid flow and heat transfer of the receiver; since no analytical solution can be obtained and no empirical correlations exist for the given geometry. The results provide guide lines for predicting natural convection losses for hexagonal and circular shaped open cavities. Additionally, correlations are given for various inclination angles and aspect ratios. These results provide methods to minimize natural convection through careful design of receiver geometry and modification of the inclination angle, and aspect ratio of the cavity.

Keywords: concentrated solar power (CSP), central receivers, natural convection, CFD, open cavities

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Authors: Christina Hagen, Pragathi Kamale Gurmurthy, Thorsten M. Buzug

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CFD simulations are performed in the upper airway of a patient suffering from obstructive sleep apnea (OSA) that is a sleep related breathing disorder characterized by repetitive partial or complete closures of the upper airways. The simulations are aimed at getting a better understanding of the pathophysiological flow patterns in an OSA patient. The simulation is compared to medical data of a sleep endoscopic examination under sedation. A digital model consisting of surface triangles of the upper airway is extracted from the MR images by a region growing segmentation process and is followed by a careful manual refinement. The computational domain includes the nasal cavity with the nostrils as the inlet areas and the pharyngeal volume with an outlet underneath the larynx. At the nostrils a flat inflow velocity profile is prescribed by choosing the velocity such that a volume flow rate of 150 ml/s is reached. Behind the larynx at the outlet a pressure of -10 Pa is prescribed. The stationary incompressible Navier-Stokes equations are numerically solved using finite elements. A grid convergence study has been performed. The results show an amplification of the maximal velocity of about 2.5 times the inlet velocity at a constriction of the pharyngeal volume in the area of the tongue. It is the same region that also shows the highest pressure drop from about 5 Pa. This is in agreement with the sleep endoscopic examinations of the same patient under sedation showing complete contractions in the area of the tongue. CFD simulations can become a useful tool in the diagnosis and therapy of obstructive sleep apnea by giving insight into the patient’s individual fluid dynamical situation in the upper airways giving a better understanding of the disease where experimental measurements are not feasible. Within this study, it could been shown on one hand that constriction areas within the upper airway lead to a significant pressure drop and on the other hand a good agreement of the area of pressure drop and the area of contraction could be shown.

Keywords: biomedical engineering, obstructive sleep apnea, pharynx, upper airways

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Authors: Kausar Harun, Ahmad Azmin Mohamad

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Zinc oxide (ZnO) has been extensively used in optoelectronic devices, with recent interest as photoanode material in dye-sensitize solar cell. Numerous methods employed to experimentally synthesized ZnO, while some are theoretically-modeled. Both approaches provide information on ZnO properties, but theoretical calculation proved to be more accurate and timely effective. Thus, integration between these two methods is essential to intimately resemble the properties of synthesized ZnO. In this study, experimentally-grown ZnO nanoparticles were prepared by sol-gel storage method with zinc acetate dihydrate and methanol as precursor and solvent. A 1 M sodium hydroxide (NaOH) solution was used as stabilizer. The optimum time to produce ZnO nanoparticles were recorded as 12 hours. Phase and structural analysis showed that single phase ZnO produced with wurtzite hexagonal structure. Further work on quantitative analysis was done via Rietveld-refinement method to obtain structural and crystallite parameter such as lattice dimensions, space group, and atomic coordination. The lattice dimensions were a=b=3.2498Å and c=5.2068Å which were later used as main input in first-principles calculations. By applying density-functional theory (DFT) embedded in CASTEP computer code, the structure of synthesized ZnO was built and optimized using several exchange-correlation functionals. The generalized-gradient approximation functional with Perdew-Burke-Ernzerhof and Hubbard U corrections (GGA-PBE+U) showed the structure with lowest energy and lattice deviations. In this study, emphasize also given to the modification of valence electron energy level to overcome the underestimation in DFT calculation. Both Zn and O valance energy were fixed at Ud=8.3 eV and Up=7.3 eV, respectively. Hence, the following electronic and optical properties of synthesized ZnO were calculated based on GGA-PBE+U functional within ultrasoft-pseudopotential method. In conclusion, the incorporation of Rietveld analysis into first-principles calculation was valid as the resulting properties were comparable with those reported in literature. The time taken to evaluate certain properties via physical testing was then eliminated as the simulation could be done through computational method.

Keywords: density functional theory, first-principles, Rietveld-refinement, ZnO nanoparticles

Procedia PDF Downloads 309