Search results for: computational chemistry

Authors: Marie-Claude Roy, David Locky, Ermias Azeria, Jim Schieck

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It is estimated that up to 70% of the wetlands in the Parkland and Grassland natural regions of Alberta have been lost due to various land-use activities. These losses include ecosystem function and services they once provided. Those wetlands remaining are often embedded in a matrix of human-modified habitats and despite efforts taken to protect them the effects of land-uses on wetland condition and function remain largely unknown. We used biophysical field data and remotely-sensed human footprint data collected at 322 open-water wetlands by the Alberta Biodiversity Monitoring Institute (ABMI) to evaluate the impact of surrounding land use on the physico-chemistry characteristics and plant functional traits of wetlands. Eight physio-chemistry parameters were assessed: wetland water depth, water temperature, pH, salinity, dissolved oxygen, total phosphorus, total nitrogen, and dissolved organic carbon. Three plant functional traits were evaluated: 1) origin (native and non-native), 2) life history (annual, biennial, and perennial), and 3) habitat requirements (obligate-wetland and obligate-upland). Intensity land-use was quantified within a 250-meter buffer around each wetland. Ninety-nine percent of wetlands in the Grassland and Parkland regions of Alberta have land-use activities in their surroundings, with most being agriculture-related. Total phosphorus in wetlands increased with the cover of surrounding agriculture, while salinity, total nitrogen, and dissolved organic carbon were positively associated with the degree of soft-linear (e.g. pipelines, trails) land-uses. The abundance of non-native and annual/biennial plants increased with the amount of agriculture, while urban-industrial land-use lowered abundance of natives, perennials, and obligate wetland plants. Our study suggests that land-use types surrounding wetlands affect the physicochemical and biological conditions of wetlands. This research suggests that reducing human disturbances through reclamation of wetland buffers may enhance the condition and function of wetlands in agricultural landscapes.

Keywords: wetlands, biophysical assessment, land use, grassland and parkland natural regions

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Authors: H. M. D. Prabhashana Herath, M. D. Anuradha Wickramasinghe, A. M. C. Kalpani Polgolla, R. A. C. Prasad Ranasinghe, M. Anusha Wijewardane

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The demand for thermal comfort in buildings in hot and humid climates increases progressively. In general, buildings in hot and humid climates spend more than 60% of the total energy cost for the functionality of the air conditioning (AC) system. Hence, it is required to install energy efficient AC systems or integrate energy recovery systems for both new and/or existing AC systems whenever possible, to reduce the energy consumption by the AC system. Integrate a Rotary Thermal Wheel as the energy recovery device of an existing AC system has shown very promising with attractive payback periods of less than 5 years. A rotary thermal wheel can be located in the Air Handling Unit (AHU) of a central AC system to recover the energy available in the return air stream. During this study, a sensitivity analysis was performed using a CFD (Computational Fluid Dynamics) software to determine the optimum design parameters (i.e., rotary speed and parameters of the matrix profile) of a rotary thermal wheel for hot and humid climates. The simulations were performed for a sinusoidal matrix geometry. Variation of sinusoidal matrix parameters, i.e., span length and height, were also analyzed to understand the heat exchanging performance and the induced pressure drop due to the air flow. The results show that the heat exchanging performance increases when increasing the wheel rpm. However, the performance increment rate decreases when increasing the rpm. As a result, it is more advisable to operate the wheel at 10-20 rpm. For the geometry, it was found that the sinusoidal geometries with lesser spans and higher heights have higher heat exchanging capabilities. Considering the sinusoidal profiles analyzed during the study, the geometry with 4mm height and 3mm width shows better performance than the other combinations.

Keywords: air conditioning, computational fluid dynamics, CFD, energy recovery, heat exchangers

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Authors: Imad Eddine Charif, Sidi Mohamed Mekelleche, Didier Villemin

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The solvent effects on the keto-enol tautomeric equilibriums of acetylacetone and dimedone are theoretically investigated at the correlated Becke-3-parameter-Lee-Yang-Parr (B3LYP) and second-order Møller-Plesset (MP2) computational levels. The present study shows that the most stable keto tautomer of acetylacetone corresponds to the trans-diketo, E,Z form; while the most stable enol tautomer corresponds to the closed cis-enol,Z,Z form. The keto tautomer of dimedone prefers the trans diketo, E, E form; while the most stable enol tautomer corresponds to trans-enol form. The calculated free Gibbs enthalpies indicate that, in polar solvents, the keto-enol equilibrium of acetylacetone is shifted toward the keto tautomer; whereas the keto-enol equilibrium of dimedone is shifted towards the enol tautomer. The experimental trends of the change of equilibrium constants with respect to the change of solvent polarity are well reproduced by both B3LYP and MP2 calculations.

Keywords: acetylacetone, dimedone, solvent effects, keto-enol equilibrium, theoretical calculations

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Authors: Nigmet Koklu, Dundar Yener

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Recently, distance education that make use of web technology is used widely all around the world to overcome geographical and time based problems in education. Graphics, animation and other auxiliary visual sources help student to understand the subjects easily. Especially some theoretical courses that are quite difficult to understand such as physics and chemistry require visual material for students to understand topics clearly. In this study, physics applications for laboratory of physics course were developed. All facilities of web-based educational technology were used for students in laboratory studies to avoid making mistakes and to learn better physics subjects.

Keywords: physics education, laboratory, web-based education, distance education

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Authors: Sreejith Gopinath, Aspen Olmsted

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This paper is based on our previous work that proposed a risk-transference-based architecture for healthcare systems to store sensitive data outside the system boundary, rendering the system unattractive to would-be bad actors. This architecture also allows a compromised system to be abandoned and a new system instance spun up in place to ensure business continuity without paying a ransom or engaging with a bad actor. This paper delves into the details of various attacks we simulated against the prototype system. In the paper, we discuss at length the time and computational costs associated with storing and retrieving data in the prototype system, abandoning a compromised system, and setting up a new instance with existing data. Lastly, we simulate some analytical workloads over the data stored in our specialized data storage system and discuss the time and computational costs associated with running analytics over data in a specialized storage system outside the system boundary. In summary, this paper discusses the total costs of data storage, access, and analytics incurred with the proposed architecture.

Keywords: cybersecurity, healthcare, ransomware, resilience, risk transference

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Authors: Rui Sun, Tamer M. Ismail, Xiaohan Ren, M. Abd El-Salam

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Incineration of municipal solid waste (MSW) is one of the key scopes in the global clean energy strategy. A computational fluid dynamics (CFD) model was established. In order to reveal these features of the combustion process in a fixed porous bed of MSW. Transporting equations and process rate equations of the waste bed were modeled and set up to describe the incineration process, according to the local thermal conditions and waste property characters. Gas phase turbulence was modeled using k-ε turbulent model and the particle phase was modeled using the kinetic theory of granular flow. The heterogeneous reaction rates were determined using Arrhenius eddy dissipation and the Arrhenius-diffusion reaction rates. The effects of primary air flow rate and temperature in the burning process of simulated MSW are investigated experimentally and numerically. The simulation results in bed are accordant with experimental data well. The model provides detailed information on burning processes in the fixed bed, which is otherwise very difficult to obtain by conventional experimental techniques.

Keywords: computational fluid dynamics (CFD) model, waste incineration, municipal solid waste (MSW), fixed bed, primary air

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Authors: Evangelos G. Karvelas, Christos Liosis, Andreas Theodorakakos, Theodoros E. Karakasidis

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In the present work, a numerical method for the estimation of the appropriate gradient magnetic fields for optimum driving of the particles into the desired area inside the human body is presented. The proposed method combines Computational Fluid Dynamics (CFD), Discrete Element Method (DEM) and Covariance Matrix Adaptation (CMA) evolution strategy for the magnetic navigation of nanoparticles. It is based on an iteration procedure that intents to eliminate the deviation of the nanoparticles from a desired path. Hence, the gradient magnetic field is constantly adjusted in a suitable way so that the particles’ follow as close as possible to a desired trajectory. Using the proposed method, it is obvious that the diameter of particles is crucial parameter for an efficient navigation. In addition, increase of particles' diameter decreases their deviation from the desired path. Moreover, the navigation method can navigate nanoparticles into the desired areas with efficiency approximately 99%.

Keywords: computational fluid dynamics, CFD, covariance matrix adaptation evolution strategy, discrete element method, DEM, magnetic navigation, spherical particles

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Authors: Arya Prakash Padhi, Anupam Chakrabarti, Rajib Chowdhury

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Topology or layout optimization often gives better performing economic structures and is very helpful in the conceptual design phase. But traditionally it is being done in finite element-based optimization schemes which, although gives a good result, is very time-consuming especially in 3D structures. Among other alternatives machine learning, especially deep learning-based methods, have a very good potential in resolving this computational issue. Here convolutional neural network (3D-CNN) based variational auto encoder (VAE) is trained using a dataset generated from commercially available topology optimization code ABAQUS Tosca using solid isotropic material with penalization (SIMP) method for compliance minimization. The encoded data in latent space is then fed to a 3D generative adversarial network (3D-GAN) to generate the outcome in 64x64x64 size. Here the network consists of 3D volumetric CNN with rectified linear unit (ReLU) activation in between and sigmoid activation in the end. The proposed network is seen to provide almost optimal results with significantly reduced computational time, as there is no iteration involved.

Keywords: 3D generative adversarial network, deep learning, structural topology optimization, variational auto encoder

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Authors: Kamal Upadhyay, Zhou Hua, Yu Rui

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This paper aims to improve the streamline linked with the flow field and cavitation on the valve sleeve. We observed that local pressure fluctuation produces a low-pressure zone, central to the formation of vapor volume fraction within the valve chamber led to air-bubbles (or cavities). Thus, it allows simultaneously to a severe negative impact on the inner surface and lifespan of the valve sleeves. Cavitation reduction is a vitally important issue to pressure control valves. The optimization of the flow field is proposed in this paper to reduce the cavitation of valve sleeves. In this method, the inner wall of the valve sleeve is changed from a cylindrical surface to the conical surface, leading to the decline of the fluid flow velocity and the rise of the outlet pressure. Besides, the streamline is distributed inside the sleeve uniformly. Thus, the bubble generation is lessened. The fluid models are built and analysis of flow field distribution, pressure, vapor volume and velocity was carried out using computational fluid dynamics (CFD) and numerical technique. The results indicate that this structure can suppress the cavitation of valve sleeves effectively.

Keywords: streamline, cavitation, optimization, computational fluid dynamics

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Authors: Umut Yıldız, Berkin Kurtuluş, Yunus Emre Muslubaş

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Thrust vectoring, especially in military aviation, is a concept that sees much use to improve maneuverability in already agile aircraft. As this concept is fairly new and cost intensive to design and test, computational methods are useful in easing the preliminary design process. Computational Fluid Dynamics (CFD) can be utilized in many forms to simulate nozzle flow, and there exist various CFD studies in both 2D mechanical and 3D injection based thrust vectoring, and yet, 3D mechanical thrust vectoring analyses, at this point in time, are lacking variety. Additionally, the freely available test data is constrained to limited pitch angles and geometries. In this study, based on a test case provided by NASA, both steady and unsteady 3D CFD simulations are conducted to examine the aerodynamic performance of a mechanical thrust vectoring nozzle model and to validate the utilized numerical model. Steady analyses are performed to verify the flow characteristics of the nozzle at pitch angles of 0, 10 and 20 degrees, and the results are compared with experimental data. It is observed that the pressure data obtained on the inner surface of the nozzle at each specified pitch angle and under different flow conditions with pressure ratios of 1.5, 2 and 4, as well as at azimuthal angle of 0, 45, 90, 135, and 180 degrees exhibited a high level of agreement with the corresponding experimental results. To validate the CFD model, the insights from the steady analyses are utilized, followed by unsteady analyses covering a wide range of pitch angles from 0 to 20 degrees. Throughout the simulations, a mesh morphing method using a carefully calculated mathematical shape deformation model that simulates the vectored nozzle shape exactly at each point of its travel is employed to dynamically alter the divergent part of the nozzle over time within this pitch angle range. The mesh morphing based vectored nozzle shapes were compared with the drawings provided by NASA, ensuring a complete match was achieved. This computational approach allowed for the creation of a comprehensive database of results without the need to generate separate solution domains. The database contains results at every 0.01° increment of nozzle pitch angle. The unsteady analyses, generated using the morphing method, are found to be in excellent agreement with experimental data, further confirming the accuracy of the CFD model.

Keywords: thrust vectoring, computational fluid dynamics, 3d mesh morphing, mathematical shape deformation model

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Authors: Timothy Onyenobi

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Accidental fires and its dynamic as it relates to building compartmentation and the impact of the compartment morphology, is still an on-going area of study; especially with the use of computational fluid dynamics (CFD) modeling methods. With better knowledge on this subject come better solution recommendations by fire engineers. Interviews were carried out for this study where it was identified that the response perspectives to accidental fire were different with the fire engineer providing qualitative data which is based on “what is expected in real fires” and the fire fighters provided information on “what actually obtains in real fires”. This further led to a study and analysis of two real and comprehensively instrumented fire experiments: the Open Plan Office Project by National Institute of Standard and Technology (NIST) USA (to study time to flashover) and the TF2000 project by the Building Research Establishment (BRE) UK (to test for conformity with Building Regulation requirements). The findings from the analysis of the experiments revealed the relative yet critical weakness of fire prediction using a CFD model (usually used by fire engineers) as well as explained the differences in response perspectives of the fire engineers and firefighters from the interview analysis.

Keywords: CFD, compartment fire, experiment, fire fighters, fire engineers

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Authors: Sonia Besbes, Mahmoud El Hajem, Habib Ben Aissia, Jean Yves Champagne, Jacques Jay

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In this work, we present a computational study for the characterization of the flow in a rectangular bubble column. To simulate the dynamic characteristics of the flow, a three-dimensional transient numerical simulations based on a coupled discrete phase model (DPM) and Volume of Fluid (VOF) model are performed. Modeling of bubble column reactor is often carried out under the assumption of a flat liquid surface with a degassing boundary condition. However, the dynamic behavior of the top surface surmounting the liquid phase will to some extent influence the meandering oscillations of the bubble plume. Therefore it is important to capture the surface behavior, and the assumption of a flat surface may not be applicable. So, the modeling approach needs to account for a dynamic liquid surface induced by the rising bubble plume. The volume of fluid (VOF) model was applied for the liquid and top gas which both interacts with bubbles implemented with a discrete phase model. This model treats the bubbles as Lagrangian particles and the liquid and the top gas as Eulerian phases with a sharp interface. Two-way coupling between Eulerian phases and Lagrangian bubbles are accounted for in a single set continuous phase momentum equation for the mixture of the two Eulerian phases. The effect of gas flow rate on the dynamic and time-averaged flow properties was studied. The time averaged liquid velocity field predicted from simulations and from our previous PIV measurements shows that the liquid is entrained up flow in the wake of the bubbles and down flow near the walls. The simulated and measured vertical velocity profiles exhibit a reasonable agreement looking at the minimum velocity values near the walls and the maximum values at the column center.

Keywords: bubble column, computational fluid dynamics (CFD), coupled DPM and VOF model, hydrodynamics

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Authors: Samuel Ahamefula

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Turbulent motion is a highly nonlinear and complex phenomenon, and its modelling is still very challenging. In this study, we developed a hybrid computational approach to accurately simulate fluid turbulence phenomenon. The focus is coupling and transitioning between Direct Numerical Simulation (DNS) and Large Eddy Simulating Wall Models (LES-WM) regions. In the framework, high-order fidelity fluid dynamical methods are utilized to simulate the unsteady compressible Navier-Stokes equations in the Eulerian format on the unstructured moving grids. The coupling and transitioning of DNS and LES-WM are conducted through the linearly staggered Dirichlet-Neumann coupling scheme. The high-fidelity framework is verified and validated based on namely, DNS ability for capture full range of turbulent scales, giving accurate results and LES-WM efficiency in simulating near-wall turbulent boundary layer by using wall models.

Keywords: computational methods, turbulence modelling, turbulence entropy, navier-stokes equations

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Authors: Sunghyoun Lee, Byeongkee Yu, Chanjung Lee, Yeongtaek Lim

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Oyster mushrooms are one of the ingredients that Koreans prefer. The oyster mushroom cultivation house has multiple layers in order to increase the mushroom production per unit area. However, the growing shelves in the house act as obstacles and hinder the circulation of the interior air, which leads to the difference of cultivation environment between the upper part and lower part of the growing shelves. Due to this difference of environments, growth distinction occurs according to the area of the growing shelves. It is known that minute air circulation around the mushroom cap facilitates the metabolism of mushrooms and improves its quality. This study has utilized the computational fluid dynamics (CFD) program, that is, FLUENT R16, in order to analyze the improvement of the internal environment uniformity of the oyster mushroom cultivation house. The analyzed factors are velocity distribution, temperature distribution, and humidity distribution. In order to maintain the internal environment uniformity of the oyster mushroom cultivation house, it appeared that installing circulation fan at the upper part of the working passage towards the ceiling is effective. When all the environmental control equipment – unit cooler, inlet fan, outlet fan, air circulation fan, and humidifier - operated simultaneously, the RMS figure on the growing shelves appeared as follows: velocity 28.23%, temperature 30.47%, humidity 7.88%. However, when only unit cooler and air circulation fan operated, the RMS figure on the growing shelves appeared as follows: velocity 22.28%, temperature 0.87%, humidity 0.82%. Therefore, in order to maintain the internal environment uniformity of the mushroom cultivation house, reducing the overall operating time of inlet fan, outlet fan, and humidifier is needed, and managing the internal environment with unit cooler and air circulation fan appropriately is essential.

Keywords: air circulation fan, computational fluid dynamics, multi-layered shelves cultivation, oyster mushroom cultivation house

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Authors: M. Nakisa, A. Maimun, Yasser M. Ahmed, F. Behrouzi, A. Tarmizi

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The practical application of the Computational Fluid Dynamics (CFD), for predicting the flow pattern around Multipurpose Amphibious Vehicle (MAV) hull has made much progress over the last decade. Today, several of the CFD tools play an important role in the land and water going vehicle hull form design. CFD has been used for analysis of MAV hull resistance, sea-keeping, maneuvering and investigating its variation when changing the hull form due to varying its parameters, which represents a very important task in the principal and final design stages. Resistance analysis based on CFD (Computational Fluid Dynamics) simulation has become a decisive factor in the development of new, economically efficient and environmentally friendly hull forms. Three-dimensional finite volume method (FVM) based on Reynolds Averaged Navier-Stokes equations (RANS) has been used to simulate incompressible flow around three types of MAV hull bow models in steady-state condition. Finally, the flow structure and streamlines, friction and pressure resistance and velocity contours of each type of hull bow will be compared and discussed.

Keywords: RANS simulation, multipurpose amphibious vehicle, viscous flow structure, mechatronic

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Authors: Ana Vieira, Fernando Lau, João Pedro Mortágua, Luís Cruz, Rui Santos

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The air transport impact on environment is more than ever a limitative obstacle to the aeronautical industry continuous growth. Over the last decades, considerable effort has been carried out in order to obtain quieter aircraft solutions, whether by changing the original design or investigating more silent maneuvers. The noise propagated by rotating surfaces is one of the most important sources of annoyance, being present in most aerial vehicles. Bearing this is mind, CEIIA developed a new computational chain for noise prediction with in-house software tools to obtain solutions in relatively short time without using excessive computer resources. This work is based on the new acoustic tool, which aims to predict the rotor noise generated during steady and maneuvering flight, making use of the flexibility of the C language and the advantages of GPU programming in terms of velocity. The acoustic tool is based in the Formulation 1A of Farassat, capable of predicting two important types of noise: the loading and thickness noise. The present work describes the most important features of the acoustic tool, presenting its most relevant results and framework analyses for helicopters and UAV quadrotors.

Keywords: rotor noise, acoustic tool, GPU Programming, UAV noise

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Authors: Iannick Gagnon, Alain April

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The performance of a metaheuristic on a given problem class depends on the class itself and the choice of parameters. Parameter tuning is the most time-consuming phase of the optimization process after the main calculations and it often nullifies the speed advantage of metaheuristics over traditional optimization algorithms. Several off-the-shelf parameter tuning algorithms are available, but when the objective function is expensive to evaluate, these can be prohibitively expensive to use. This paper presents a surrogate-like method for finding adequate parameters using fitness landscape analysis on simple benchmark functions and real-world objective functions. The result is a simple compound similarity metric based on the empirical correlation coefficient and a measure of convexity. It is then used to find the best benchmark functions to serve as surrogates. The near-optimal parameter set is then found using fractional factorial design. The real-world problem of NACA airfoil lift coefficient maximization is used as a preliminary proof of concept. The overall aim of this research is to reduce the computational overhead of metaheuristics parameterization.

Keywords: metaheuristics, stochastic optimization, particle swarm optimization, exploratory landscape analysis

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Authors: Myoung Je Song

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Ureteral stent insertion is being used as one of the clinical interventional treatments due to stenosis and/or obstruction in the ureter. For the development of the ureteral stents, we have to know the flow patterns with and without peristalsis in the ureter. The purpose of this study is to understand the flow characteristics and movement of the ureter for the ureter model according to the presence or absence of peristalsis and to use it as fundamental information to design the optimal ureteral stent. In this study, CFD (Computational Fluid Dynamics) and FSI (Fluid-Structure Interaction) approaches were applied and compared the flow characteristics in the ureter. The distribution of streamlines was different in the near ureteropelvic junction. As a result of analyzing the area change of the ureter, the area change was large at the frontal and posterior ends, and the frontal and posterior aspects of the area change were reversed. There was no significant difference in the flow rate at the ureter outlet, and the movement of the ureter was larger when peristalsis was considered. Finally, as an introductory stage for the development of ureteral stents, basic information about the ureters according to the presence or absence of peristalsis is acquired.

Keywords: computational fluid dynamics, fluid-structure interaction, peristalsis, urine flow

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Authors: Mansir Abubakar, Hazlina Hamdan, Norwati Mustapha, Teh Noranis Mohd Aris

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In order to build a matching pattern for each class correspondences of ontology, it is required to specify a set of attribute correspondences across two corresponding classes by clustering. Clustering reduces the size of potential attribute correspondences considered in the matching activity, which will significantly reduce the computation workload; otherwise, all attributes of a class should be compared with all attributes of the corresponding class. Most existing ontology matching approaches lack scalable attributes discovery methods, such as cluster-based attribute searching. This problem makes ontology matching activity computationally expensive. It is therefore vital in ontology matching to design a scalable element or attribute correspondence discovery method that would reduce the size of potential elements correspondences during mapping thereby reduce the computational workload in a matching process as a whole. The objective of this work is 1) to design a clustering method for discovering similar attributes correspondences and relationships between ontologies, 2) to discover element correspondences by classifying elements of each class based on element’s value features using K-medoids clustering technique. Discovering attribute correspondence is highly required for comparing instances when matching two ontologies. During the matching process, any two instances across two different data sets should be compared to their attribute values, so that they can be regarded to be the same or not. Intuitively, any two instances that come from classes across which there is a class correspondence are likely to be identical to each other. Besides, any two instances that hold more similar attribute values are more likely to be matched than the ones with less similar attribute values. Most of the time, similar attribute values exist in the two instances across which there is an attribute correspondence. This work will present how to classify attributes of each class with K-medoids clustering, then, clustered groups to be mapped by their statistical value features. We will also show how to map attributes of a clustered group to attributes of the mapped clustered group, generating a set of potential attribute correspondences that would be applied to generate a matching pattern. The K-medoids clustering phase would largely reduce the number of attribute pairs that are not corresponding for comparing instances as only the coverage probability of attributes pairs that reaches 100% and attributes above the specified threshold can be considered as potential attributes for a matching. Using clustering will reduce the size of potential elements correspondences to be considered during mapping activity, which will in turn reduce the computational workload significantly. Otherwise, all element of the class in source ontology have to be compared with all elements of the corresponding classes in target ontology. K-medoids can ably cluster attributes of each class, so that a proportion of attribute pairs that are not corresponding would not be considered when constructing the matching pattern.

Keywords: attribute correspondence, clustering, computational workload, k-medoids clustering, ontology matching

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Authors: Jaber H. Almutairi, Hosny Z. Abou-Ziyan, Issa F. Almesri, Mosab A. Alrahmani

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The present work investigates the behavior of fluid flow inside tunnel kilns using 3D-CFD (Computational Fluid Dynamics) simulations. The CFD simulations are carried out with the FLUENT software and validated against experimental results on fluid flow and heat transfer in tunnel kilns. A grid dependency study is conducted in the current work to improve the accuracy of the results. Three turbulence models k–ω, standard k–ε, and RNG k–ε are tested where k–ω model gives the best results in comparison with the experiment. The numerical results reveal an intriguing phenomenon where a long flow separation zone behind the setting is observed under different geometric and operation conditions. It was found that the uniformity of flow distribution can be substantially improved by rearranging the geometrical parameters of brick setting relative to kiln/setting. This improvement of flow distribution plays a critical role to enhance the quality and quantity of the production. It can be concluded that a better design and operation of tunnel kilns in terms of productivity and energy consumption can be obtained by taking into consideration the flow uniformity inside the tunnel kilns using CFD modelling.

Keywords: tunnel kilns, flow separation, flow uniformity, computational fluid dynamics

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Authors: S. Perera, T. R. Walsh, M. Solvang

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The structure-property relationships of calcium aluminosilicate (CAS) glass surfaces are of scientific and technological interest regarding dissolution phenomena. Molecular dynamics (MD) simulations can provide atomic-scale insights into the structure and properties of the CAS interfaces in vacuo as the first step to conducting computational dissolution studies on CAS surfaces. However, one limitation to date is that although the bulk properties of CAS glasses have been well studied by MD simulation, corresponding efforts on CAS surface properties are relatively few in number (both theoretical and experimental). Here, a systematic computational protocol to create CAS surfaces in vacuo is developed by evaluating the sensitivity of the resultant surface structure with respect to different factors. Factors such as the relative thickness of the surface layer, the relative thickness of the bulk region, the cooling rate, and the annealing schedule (time and temperature) are explored. Structural features such as ring size distribution, defect concentrations (five-coordinated aluminium (AlV), non-bridging oxygen (NBO), and tri-cluster oxygen (TBO)), and linkage distribution are identified as significant features in dissolution studies.

Keywords: MD simulation, CAS glasses, surface structure, structure-property, CAS interface

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Authors: Chao Yu, Qing-Guo Wang, Dan Zhang

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The outlier detection problem for dynamic systems is formulated as a matrix decomposition problem with low-rank, sparse matrices and further recast as a semidefinite programming (SDP) problem. A fast algorithm is presented to solve the resulting problem while keeping the solution matrix structure and it can greatly reduce the computational cost over the standard interior-point method. The computational burden is further reduced by proper construction of subsets of the raw data without violating low rank property of the involved matrix. The proposed method can make exact detection of outliers in case of no or little noise in output observations. In case of significant noise, a novel approach based on under-sampling with averaging is developed to denoise while retaining the saliency of outliers and so-filtered data enables successful outlier detection with the proposed method while the existing filtering methods fail. Use of recovered “clean” data from the proposed method can give much better parameter estimation compared with that based on the raw data.

Keywords: outlier detection, system identification, matrix decomposition, low-rank matrix, sparsity, semidefinite programming, interior-point methods, denoising

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Authors: Ruslan Safarov, Zhanat Shomanova, Yuri Nossenko, Zhandos Mussayev, Ayana Baltabek

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Geochemical maps of distribution of polluting elements V, Cr, Mn, Co, Ni, Cu, Zn, Mo, Cd, Pb on the territory of the Pavlodar city (Kazakhstan), which is an industrial hub were designed. The samples of soil were taken from 100 locations. Elemental analysis has been performed using XRF. The obtained data was used for training of the computational model with gradient boosting algorithm. The optimal parameters of model as well as the loss function were selected. The computational model was used for prediction of polluting elements concentration for 1000 evenly distributed points. Based on predicted data geochemical maps were created. Additionally, the total pollution index Zc was calculated for every from 1000 point. The spatial distribution of the Zc index was visualized using GIS (QGIS). It was calculated that the maximum coverage area of the territory of the Pavlodar city belongs to the moderately hazardous category (89.7%). The visualization of the obtained data allowed us to conclude that the main source of contamination goes from the industrial zones where the strategic metallurgical and refining plants are placed.

Keywords: Pavlodar, geochemical map, gradient boosting, CatBoost, QGIS, spatial distribution, heavy metals

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Authors: Jayati Bhattacharjee

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Teaching is a very dynamic profession. Teaching Science is as much challenging as Learning the subject if not more. For instance teaching of Chemistry. From the introductory concepts of subatomic particles to atoms of elements and their symbols and further presenting the chemical equation and so forth is a challenge on both side of the equation Teaching Learning. This paper combines the Neuroscience of Learning and memory with the knowledge of Learning style (VAK) and presents an effective tool for the teacher to authenticate Learning. The model of ‘Working Memory’, the Visio-spatial sketchpad, the central executive and the phonological loop that transforms short-term memory to long term memory actually supports the psychological theory of Learning style i.e. Visual –Auditory-Kinesthetic. A closer examination of David Kolbe’s learning model suggests that learning requires abilities that are polar opposites, and that the learner must continually choose which set of learning abilities he or she will use in a specific learning situation. In grasping experience some of us perceive new information through experiencing the concrete, tangible, felt qualities of the world, relying on our senses and immersing ourselves in concrete reality. Others tend to perceive, grasp, or take hold of new information through symbolic representation or abstract conceptualization – thinking about, analyzing, or systematically planning, rather than using sensation as a guide. Similarly, in transforming or processing experience some of us tend to carefully watch others who are involved in the experience and reflect on what happens, while others choose to jump right in and start doing things. The watchers favor reflective observation, while the doers favor active experimentation. Any lesson plan based on the model of Prescriptive design: C+O=M (C: Instructional condition; O: Instructional Outcome; M: Instructional method). The desired outcome and conditions are independent variables whereas the instructional method is dependent hence can be planned and suited to maximize the learning outcome. The assessment for learning rather than of learning can encourage, build confidence and hope amongst the learners and go a long way to replace the anxiety and hopelessness that a student experiences while learning Science with a human touch in it. Application of this model has been tried in teaching chemistry to high school students as well as in workshops with teachers. The response received has proven the desirable results.

Keywords: working memory model, learning style, prescriptive design, assessment for learning

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Authors: Victor Arokia Doss, Kuberapandian Dharaniyambigai, K. Julia Rose Mary

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Advanced Glycation End (AGE) products are the end products due to the reaction between excess reducing sugar present in diabetes and free amino group in protein lipids and nucleic acids. Thus, non-enzymic glycation of molecules such as hemoglobin, collagen, and other structurally and functionally important proteins add to the pathogenic complications such as diabetic retinopathy, neuropathy, nephropathy, vascular changes, atherosclerosis, Alzheimer's disease, rheumatoid arthritis, and chronic heart failure. The most common non-cross linking AGE, carboxymethyl lysine (CML) is formed by the oxidative breakdown of fructosyllysine, which is a product of glucose and lysine. CML is formed in a wide variety of tissues and is an index to assess the extent of glycoxidative damage. Thus we have constructed a mathematical and computational model that predicts the effect of temperature differences in vivo, on the formation of CML, which is now being considered as an important intracellular milieu. This hybrid model that had been tested for its parameter fitting and its sensitivity with available experimental data paves the way for designing novel laboratory experiments that would throw more light on the pathological formation of AGE adducts and in the pathophysiology of diabetic complications.

Keywords: advanced glycation end-products, CML, mathematical model, computational model

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Authors: Theo Ndereyimana, Yann Dufresne, Micael Boulet, Stephane Moreau

Abstract:

The DEM (Discrete Element Method) is used a lot in the industry to simulate large-scale flows of particles; for instance, in a fluidized bed, it allows to predict of the trajectory of every particle. One of the main limits of the DEM is the computational time. The CGM (Coarse-Graining Method) has been developed to tackle this issue. The goal is to increase the size of the particle and, by this means, decrease the number of particles. The method leads to a reduction of the collision frequency due to the reduction of the number of particles. Multiple characteristics of the particle movement and the fluid flow - when there is a coupling between DEM and CFD (Computational Fluid Dynamics). The main characteristic that is impacted is the energy dissipation of the system, to regain the dissipation, an ADM (Additional Dissipative Mechanism) can be added to the model. The objective of this current work is to observe the influence of the choice of the ADM and the factor of coarse-graining on the numerical results. These results will be compared with experimental results of a fluidized bed and with a numerical model of the same fluidized bed without using the CGM. The numerical model is one of a 3D cylindrical fluidized bed with 9.6M Geldart B-type particles in a bubbling regime.

Keywords: additive dissipative mechanism, coarse-graining, discrete element method, fluidized bed

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Authors: Diego De Castro Rodrigues, Marcelo B. Nery, Sergio Adorno

Abstract:

The project aims to develop a framework for social data analysis, particularly by mobilizing criminal records and applying descriptive computational techniques, such as associative algorithms and extraction of tree decision rules, among others. The methods and instruments discussed in this work will enable the discovery of patterns, providing a guided means to identify similarities between recurring situations in the social sphere using descriptive techniques and data visualization. The study area has been defined as the city of São Paulo, with the structuring of social data as the central idea, with a particular focus on the quality of the information. Given this, a set of tools will be validated, including the use of a database and tools for visualizing the results. Among the main deliverables related to products and the development of articles are the discoveries made during the research phase. The effectiveness and utility of the results will depend on studies involving real data, validated both by domain experts and by identifying and comparing the patterns found in this study with other phenomena described in the literature. The intention is to contribute to evidence-based understanding and decision-making in the social field.

Keywords: social data analysis, criminal records, computational techniques, data mining, big data

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Authors: Gowtham Kalkere Jayanna, Mohamad Nazri Husin

Abstract:

Graph theory, chemistry, and technology are all combined in cheminformatics. The structure and physiochemical properties of organic substances are linked using some useful graph invariants and the corresponding molecular graph. In this paper, we study specific reverse topological indices such as the reverse sum-connectivity index, the reverse Zagreb index, the reverse arithmetic-geometric, and the geometric-arithmetic, the reverse Sombor, the reverse Nirmala indices for the bistar graphs B (n: m) and the corona product Kₘ∘Kₙ', where Kₙ' Represent the complement of a complete graph Kₙ.

Keywords: reverse topological indices, bistar graph, the corona product, graph

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Authors: James Q. Feng

Abstract:

Pneumatic nebulizers (as variations based on the Collison nebulizer) have been widely used for producing fine aerosol droplets from a liquid material. As qualitatively described by many authors, the basic working principle of those nebulizers involves utilization of the negative pressure associated with an expanding gas jet to syphon liquid into the jet stream, then to blow and shear into liquid sheets, filaments, and eventually droplets. But detailed quantitative analysis based on fluid mechanics theory has been lacking in the literature. The purpose of present work is to investigate the nature of negative pressure distribution associated with compressible gas jet flow in the Collison nebulizer by a computational fluid dynamics (CFD) analysis, using an OpenFOAM® compressible flow solver. The value of the negative pressure associated with a gas jet flow is examined by varying geometric parameters of the jet expansion channel adjacent to the jet orifice outlet. Such an analysis can provide valuable insights into fundamental mechanisms in liquid aspiration process, helpful for effective design of the pneumatic atomizer in the Aerosol Jet® direct-write system for micro-feature, high-aspect-ratio material deposition in additive manufacturing.

Keywords: collison nebulizer, compressible gas jet flow, liquid aspiration, pneumatic atomization

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Authors: Sarra Haouala, Issam Doghri

Abstract:

In this work, a multiscale computational strategy is proposed for the analysis of structures, which are described at a refined level both in space and in time. The proposal is applied to two-phase viscoelastic-viscoplastic (VE-VP) reinforced thermoplastics subjected to large numbers of cycles. The main aim is to predict the effective long time response while reducing the computational cost considerably. The proposed computational framework is a combination of the mean-field space homogenization based on the generalized incrementally affine formulation for VE-VP composites, and the asymptotic time homogenization approach for coupled isotropic VE-VP homogeneous solids under large numbers of cycles. The time homogenization method is based on the definition of micro and macro-chronological time scales, and on asymptotic expansions of the unknown variables. First, the original anisotropic VE-VP initial-boundary value problem of the composite material is decomposed into coupled micro-chronological (fast time scale) and macro-chronological (slow time-scale) problems. The former is purely VE, and solved once for each macro time step, whereas the latter problem is nonlinear and solved iteratively using fully implicit time integration. Second, mean-field space homogenization is used for both micro and macro-chronological problems to determine the micro and macro-chronological effective behavior of the composite material. The response of the matrix material is VE-VP with J2 flow theory assuming small strains. The formulation exploits the return-mapping algorithm for the J2 model, with its two steps: viscoelastic predictor and plastic corrections. The proposal is implemented for an extended Mori-Tanaka scheme, and verified against finite element simulations of representative volume elements, for a number of polymer composite materials subjected to large numbers of cycles.

Keywords: asymptotic expansions, cyclic loadings, inclusion-reinforced thermoplastics, mean-field homogenization, time homogenization

Procedia PDF Downloads 341