Search results for: computational methods

Authors: Kyoungwoo Park, Gil Dong Kim, Seong Joon Moon, Ho Kil Lee

Abstract:

The Urea-SCR is one of the most efficient technologies to reduce NOx emissions in diesel engines. In the present work, the computational prediction of internal flow and spray characteristics in the Urea-SCR system was carried out by using 3D-CFD simulation to evaluate NH3 uniformity index (NH3 UI) and its activation time according to the official New European Driving Cycle (NEDC). The number of nozzle and its diameter, two types of injection directions, and penetration length were chosen as the design variables. The optimal solutions were obtained by coupling the CFD analysis with Taguchi method. The L16 orthogonal array and small-the-better characteristics of the Taguchi method were used, and the optimal values were confirmed to be valid with 95% confidence and 5% significance level through analysis of variance (ANOVA). The results show that the optimal solutions for the NH3 UI and activation time (NH3 UI 0.22) are obtained by 0.41 and 0,125 second, respectively, and their values are improved by 85.0% and 10.7%, respectively, compared with those of the base model.

Keywords: computational fluid dynamics, NH3 uniformity index, optimization, Taguchi method, Urea-SCR system, UWS injector

Procedia PDF Downloads 268

Authors: Susmita Panda, Arnab Banerjee, Ajinkya Baxy, Bappaditya Manna

Abstract:

The design of short to medium-span high-speed bridges in critical locations is an essential aspect of vehicle-bridge interaction. Due to dynamic interaction between moving load and bridge, mathematical models or finite element modeling computations become time-consuming. Thus, to reduce the computational effort, a universal approximator using an artificial neural network (ANN) has been used to evaluate the dynamic response of the bridge. The data set generation and training of surrogate models have been conducted over the results obtained from mathematical modeling. Further, the robustness of the surrogate model has been investigated, which showed an error percentage of less than 10% with conventional methods. Additionally, the dependency of the dynamic response of the bridge on various load and bridge parameters has been highlighted through a parametric study.

Keywords: artificial neural network, mode superposition method, moving load analysis, surrogate models

Procedia PDF Downloads 100

Authors: Andrea Macruz

Abstract:

This paper explores computation as a process for design by examining how computers can become more than an operative strategy in a designer's toolkit. It documents this, building upon concepts of neuroscience and Antonio Damasio's Homeostasis Theory, which is the control of bodily states through feedback intended to keep conditions favorable for life. To do this, it follows a methodology through algorithmic drawing and discusses the outcomes of three multi-sensory design installations, which culminated from a course in an academic setting. It explains both the studio process that took place to create the installations and the computational process that was developed, related to the fields of algorithmic design and tangible computing. It discusses how designers can use computational range to achieve homeostasis related to sensory data in a multi-sensory installation. The outcomes show clearly how people and computers interact with different sensory modalities and affordances. They propose using computers as meta-physical stabilizers rather than tools.

Keywords: algorithmic drawing, Antonio Damasio, emotion, homeostasis, multi-sensory installation, neuroscience

Procedia PDF Downloads 109

Authors: Chin-Chia Jane

Abstract:

In a transportation network, travel time refers to the transmission time from source node to destination node, whereas reliability refers to the probability of a successful connection from source node to destination node. With an increasing emphasis on quality of service (QoS), both performance indexes are significant in the design and analysis of transportation systems. In this work, we extend the well-known flow network model for transportation networks so that travel time and reliability are integrated into the QoS measurement simultaneously. In the extended model, in addition to the general arc capacities, each intermediate node has a time weight which is the travel time for per unit of commodity going through the node. Meanwhile, arcs and nodes are treated as binary random variables that switch between operation and failure with associated probabilities. For pre-specified travel time limitation and demand requirement, the QoS of a transportation network is the probability that source can successfully transport the demand requirement to destination while the total transmission time is under the travel time limitation. This work is pioneering, since existing literatures that evaluate travel time reliability via a single optimization path, the proposed QoS focuses the performance of the whole network system. To compute the QoS of transportation networks, we first transfer the extended network model into an equivalent min-cost max-flow network model. In the transferred network, each arc has a new travel time weight which takes value 0. Each intermediate node is replaced by two nodes u and v, and an arc directed from u to v. The newly generated nodes u and v are perfect nodes. The new direct arc has three weights: travel time, capacity, and operation probability. Then the universal set of state vectors is recursively decomposed into disjoint subsets of reliable, unreliable, and stochastic vectors until no stochastic vector is left. The decomposition is made possible by applying existing efficient min-cost max-flow algorithm. Because the reliable subsets are disjoint, QoS can be obtained directly by summing the probabilities of these reliable subsets. Computational experiments are conducted on a benchmark network which has 11 nodes and 21 arcs. Five travel time limitations and five demand requirements are set to compute the QoS value. To make a comparison, we test the exhaustive complete enumeration method. Computational results reveal the proposed algorithm is much more efficient than the complete enumeration method. In this work, a transportation network is analyzed by an extended flow network model where each arc has a fixed capacity, each intermediate node has a time weight, and both arcs and nodes are independent binary random variables. The quality of service of the transportation network is an integration of customer demands, travel time, and the probability of connection. We present a decomposition algorithm to compute the QoS efficiently. Computational experiments conducted on a prototype network show that the proposed algorithm is superior to existing complete enumeration methods.

Keywords: quality of service, reliability, transportation network, travel time

Procedia PDF Downloads 222

Authors: Zdzislaw Piotr Kaminski, Miroslaw Wendeker, Zbigniew Czyz

Abstract:

The paper describes the geometric model, calculation algorithm and results of the CFD simulation of the airflow around a rotor in the vertical axis wind turbine (VAWT) with the ANSYS Fluent computational solver. The CFD method enables creating aerodynamic characteristics of forces acting on rotor working surfaces and determining parameters such as torque or power generated by the rotor assembly. The object of the research was a rotor whose construction is based on patent no.PL219985. The conducted tests enabled a mathematical model with a description of the generation of aerodynamic forces acting on each rotor blade. Additionally, this model was compared to the results of the wind tunnel tests. The analysis also focused on the influence of the blade angle on turbine power and the TSR. The research has shown that the turbine blade angle has a significant impact on the optimal value of the TSR.

Keywords: computational fluid dynamics, numerical analysis, renewable energy, wind turbine

Procedia PDF Downloads 153

Authors: Boudemagh Naime

Abstract:

Automatic radar detection requires some methods of adapting to variations in the background clutter in order to control their false alarm rate. The problem becomes more complicated in non-Gaussian environment. In fact, the conventional approach in real time applications requires a complex statistical modeling and much computational operations. To overcome these constraints, we propose another approach based on artificial neural network (ANN-CMLD-CFAR) using a Back Propagation (BP) training algorithm. The considered environment follows a log-normal distribution in the presence of multiple Rayleigh-targets. To evaluate the performances of the considered detector, several situations, such as scale parameter and the number of interferes targets, have been investigated. The simulation results show that the ANN-CMLD-CFAR processor outperforms the conventional statistical one.

Keywords: radat detection, ANN-CMLD-CFAR, log-normal clutter, statistical modelling

Procedia PDF Downloads 365

Authors: Nur Rokhman

Abstract:

A mathematical function gives relationship between the variables composing the function. Interpolation can be viewed as a process of finding mathematical function which goes through some specified points. There are many interpolation methods, namely: Lagrange method, Newton method, Spline method etc. For some specific condition, such as, big amount of interpolation points, the interpolation function can not be written explicitly. This such function consist of computational steps. The solution of equations involving the interpolation function is a problem of solution of non linear equation. Newton method will not work on the interpolation function, for the derivative of the interpolation function cannot be written explicitly. This paper shows the use of Secton method to determine the numerical solution of the function involving the interpolation function. The experiment shows the fact that Secton method works better than Newton method in finding the root of Lagrange interpolation function.

Keywords: Secton method, interpolation, non linear function, numerical solution

Procedia PDF Downloads 379

Authors: Saeed Khandan Siar, Stefan Tenbohlen, Christian Breuer, Raphael Lebreton

Abstract:

The goal of this article is to investigate the detailed temperature distribution and the fluid flow of an oil cooled winding of a power transformer by means of computational fluid dynamics (CFD). The experimental setup consists of three passes of a zig-zag cooled disc type winding, in which losses are modeled by heating cartridges in each winding segment. A precise temperature sensor measures the temperature of each turn. The laboratory setup allows the exact control of the boundary conditions, e.g. the oil flow rate and the inlet temperature. Furthermore, a simulation model is solved using the open source computational fluid dynamics solver OpenFOAM and validated with the experimental results. The model utilizes the laminar and turbulent flow for the different mass flow rate of the oil. The good agreement of the simulation results with experimental measurements validates the model.

Keywords: CFD, conjugated heat transfer, power transformers, temperature distribution

Procedia PDF Downloads 424

Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul

Abstract:

The inhibiting action against aluminum corrosion by three derivatives of 1,8-bis (benzylideneamino) naphthalene (BN) Schiff base has been investigated by means of DFT quantum chemical calculations at the B3LYP/6-31G(d) level of theory. The derivatives (CBN, NBN and MBN) were prepared from the condensation reaction of 1,8-diaminonaphthalene with substituted benzaldehyde (4-CN, 3-NO₂ and 3,4-(OMe)₂, respectively). Calculations were conducted to study the adsorption of each Schiff base on aluminum surface to evaluate its potential as a corrosion inhibitor. The computational structural features and electronic properties of each derivative such as relative energies and energies of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) have been reported. Thermodynamic functions and quantum chemical parameters such as the hardness of the inhibitor, the softness and the electrophilicity index were calculated to determine the derivative of the highest inhibition efficiency.

Keywords: corrosion, aluminum, DFT calculation, 1, 8-diaminonaphthalene, benzaldehyde

Procedia PDF Downloads 348

Authors: Alireza Mehdizadeh, Ghanbarali Sheikhzadeh

Abstract:

In this paper the pressure loss of drilling fluid flow in the annulus is investigated. On this purpose the domains between two concentric and two eccentric cylinders are considered as computational domains. In this research foam is used as drilling fluid. Firstly simulation results for laminar flow and non Newtonian fluid and different density like 100, 200, 300 kg/m3 and different inner cylinder rotational velocity like 100, 200, 300 RPM is presented. These results are compared and matched with references results. The power law and Herschel Bulkly methods are used for non Newtonian fluid modeling. After that computations are repeated with turbulence flow considering. K- Model is used for turbulence modeling. Results show that in laminar flow Herschel bulkly model has best result in comparison with power law model. And pressure loss in turbulence flow is higher than laminar flow.

Keywords: simulation, concentric cylinders, drilling, non Newtonian

Procedia PDF Downloads 566

Authors: Ali Allahverdi, Harun Aydilek, Asiye Aydilek

Abstract:

The two stage assembly flowshop scheduling problem has lots of application in real life. To the best of our knowledge, the two stage assembly flowshop scheduling problem with total tardiness performance measure and separate setup times has not been addressed so far, and hence, it is addressed in this paper. Different dominance relations are developed and several algorithms are proposed. Extensive computational experiments are conducted to evaluate the proposed algorithms. The computational experiments have shown that one of the algorithms performs much better than the others. Moreover, the experiments have shown that the best performing algorithm performs much better than the best existing algorithm for the case of zero setup times in the literature. Therefore, the proposed best performing algorithm not only can be used for problems with separate setup times but also for the case of zero setup times.

Keywords: scheduling, assembly flowshop, total tardiness, algorithm

Procedia PDF Downloads 344

Authors: Malika El Kyal, Ahmed Machmoum

Abstract:

We prove the superlinear convergence of asynchronous multi-splitting methods applied to differential equations. This study is based on the technique of nested sets. It permits to specify kind of the convergence in the asynchronous mode.The main characteristic of an asynchronous mode is that the local algorithm not have to wait at predetermined messages to become available. We allow some processors to communicate more frequently than others, and we allow the communication delays to be substantial and unpredictable. Note that synchronous algorithms in the computer science sense are particular cases of our formulation of asynchronous one.

Keywords: parallel methods, asynchronous mode, multisplitting, ODE

Procedia PDF Downloads 526

Authors: Oğuzhan Hasançebi, Saeid Kazemzadeh Azad

Abstract:

Keywords: structural design optimization, optimal sizing, metaheuristics, self-adaptive step-size search, steel trusses, steel frames

Procedia PDF Downloads 375

Authors: Gajanan M. Sonwane

Abstract:

The computational studies on 2-phenazinamines with their protein targets have been carried out to design compounds with potential anticancer activity. This strategy of designing compounds possessing selectivity over specific tyrosine kinase has been achieved through G-QSAR and molecular docking studies. The objective of this research has been to design newer 2-phenazinamine derivatives as Bcr-Abl tyrosine kinase inhibitors by G-QSAR, molecular docking studies followed by wet-lab studies along with evaluation of their anticancer potential. Computational chemistry was done by using VLife MDS 4.3 and Autodock 4.2 followed by wet-lab experiments for synthesizing 2-phenazinamine derivatives. The chemical structures of ligands in 2D were drawn by employing Chemdraw 2D Ultra 8.0 and were converted into 3D. These were optimized by using a semi-empirical method called MOPAC. The protein structure was retrieved from RCSC protein data bank as a PDB file. The binding interactions of protein and ligands were done by using PYMOL. The molecular properties of the designed compounds were predicted in silico by using Osiris property explorer. The parent compound 2-phenazinamine was synthesized by reduction of 2, 4-dinitro-N-phenyl-benzenamine in the presence of tin chloride followed by cyclization in the presence of nitrobenzene and magnesium sulfate. The derivatization at the amino function of 2-phenazinamine was performed by treating parent compound with various aldehydes in the presence of dicyclohexylcarbodiimide (DCC) and urea to afford 2-(2-chlorophenyl)-3-(phenazine-2-yl) thiazolidine-4-one. Synthesized 39 novel derivatives of 2-phenazinamine and performed antioxidant activity, anti antiproliferative on the bulb of onion and anticancer activity on cell line showing significant competition with marked blockbuster drug imatinib.

Keywords: computer-aided drug design, tyrosin kinases, anticancer, docking

Procedia PDF Downloads 140

Authors: Ebrahim Izadi-Darbandi

Abstract:

In order to investigation the effects of sowing methods, nitrogen and phosphorus application methods in wheat weeds management, an experiment was performed as split plot, based on randomized completely block design with three replications at Research Farm, Faculty of Agriculture, Ferdowsi University of Mashhad, in 2010. Treatments included, wheat sowing methods (single-row with 30 cm distance and twine row on 50 cm width ridges) as main plots and nitrogen and phosphorus application methods (Broadcast and Band) as sub plots. In this experiment, phosphorus and nitrogen sources for fertilization were super phosphate triple (150 kg ha-1) applied before wheat sowing and incorporated with soil and urea (200 kg ha-1) respectively, applied in 2 phases (pre-plant 50%) and near wheat shooting (50%). Results showed that the effect of fertilizers application methods and wheat sowing methods were significant (p≤0.01) on wheat yield increasing and reducing weed-wheat competition. Wheat twine row sowing method, reduced weeds biomass for 25% compared wheat single-row sowing method and increased wheat seed yield and biomass for 60% and 30% respectively. Phosphorus and nitrogen band application reduced weeds biomass for 46% and 53% respectively and increased wheat seed yield for 22% and 33% compared to their broadcast application. The effects of wheat sowing method plus phosphorus and nitrogen application methods interactions, showed that the fertilizers band application and wheat twine-row sowing method were the best methods in wheat yield improvement and reducing wheat-weeds interaction. These results shows that modifying of fertilization methods and wheat sowing method can have important role in fertilizers use efficiency and improving of weeds managements.

Keywords: competition, wheat yield, fertilizer management, biomass

Procedia PDF Downloads 369

Authors: Makenzy Lee Gilbert

Abstract:

This literature review explores the role of attractor neural networks (ANNs) in modeling psychological processes in artificial and biological systems. By synthesizing research from dynamical systems theory, psychology, and computational neuroscience, the review provides an overview of the current understanding of ANN function in memory formation, reinforcement, retrieval, and forgetting. Key mathematical foundations, including dynamical systems theory and energy functions, are discussed to explain the behavior and stability of these networks. The review also examines empirical applications of ANNs in cognitive processes such as semantic memory and episodic recall, as well as highlighting the hippocampus's role in pattern separation and completion. The review addresses challenges like catastrophic forgetting and noise effects on memory retrieval. By identifying gaps between theoretical models and empirical findings, it highlights the interdisciplinary nature of ANN research and suggests future exploration areas.

Keywords: attractor neural networks, connectionism, computational modeling, cognitive neuroscience

Procedia PDF Downloads 32

Authors: Ahmed Chouari

Abstract:

Although research methods has been an integral part of the curriculum in Moroccan higher education for decades, it seems that the research methods teaching pedagogy that teachers use suffers from a serious absence of a body of literature in the field. Also, the various challenges that both teachers and students of research methods face have received little interest by researchers in comparison to other fields such as applied linguistics. Therefore, the main aim of this study is to remedy to this situation by exploring one of the major issues in teaching research methods – that is, the phenomenon of students’ dissatisfaction with the research methods course in higher education in Morocco. The aim is also to understand students’ attitudes and perceptions on how to make the research methods course more effective in the future. Three qualitative research questions were used: (1) To what extent are graduate students satisfied with the pedagogies used by the teachers of the research methods course in Moroccan higher education? (2) To what extent are graduate students satisfied with the approach used in assessing research methods in Moroccan higher education? (3) What are students’ perceptions on how to make the research methods course more effective in Moroccan higher education? In this study, a qualitative content analysis was adopted to analyze students’ views and perspectives about the major factors behind their dissatisfaction with the course at the School of Arts and Humanities – University of Moulay Ismail. A semi-structured interview was used to collect data from 14 respondents from two different Master programs. The results show that there is a general consensus among the respondents about the major factors behind the ineffectiveness of the course. These factors include theory-practice gap, heavy reliance on theoretical knowledge at the expense of procedural knowledge, and ineffectiveness of some teachers. The findings also reveal that teaching research methods in Morocco requires more time, better equipment, and more competent teachers. Above all, the findings indicate that today there is an urgent need in Morocco to shift from teacher-centered approaches to learner-centered approaches in teaching the research methods course. These findings, thus, contribute to the existing literature by unraveling the factors that impede the learning process, and by suggesting a set of strategies that can make course more effective.

Keywords: competencies, learner-centered teaching, research methods, student autonomy, pedagogy

Procedia PDF Downloads 266

Authors: Prasanna Haddela

Abstract:

Document analysis is a well matured yet still active research field, partly as a result of the intricate nature of building computational tools but also due to the inherent problems arising from the variety and complexity of human languages. Breaking down language barriers is vital in enabling access to a number of recent technologies. This paper investigates the application of document classification methods to new Sinhalese datasets. This language is geographically isolated and rich with many of its own unique features. We will examine the interpretability of the classification models with a particular focus on the use of evolved Lucene search queries generated using a Genetic Algorithm (GA) as a method of document classification. We will compare the accuracy and interpretability of these search queries with other popular classifiers. The results are promising and are roughly in line with previous work on English language datasets.

Keywords: evolved search queries, Sinhala document classification, Lucene Sinhala analyzer, interpretable text classification, genetic algorithm

Procedia PDF Downloads 114

Authors: Dairo Jose Hernandez Paez

Abstract:

The quantum theory of atoms in molecules (QTAIM) allows us to obtain topological information on electronic density in quantum mechanical systems. The QTAIM starts by considering the electron density as a continuous mathematical object. On the other hand, the discretization of electron density is also a mathematical object, which, from discrete mathematics, would allow a new approach to its topological study. From this point of view, it is necessary to develop a series of steps that provide the theoretical support that guarantees its application. Some of the steps that we consider most important are mentioned below: (1) obtain good representations of the electron density through computational calculations, (2) design a methodology for the discretization of electron density, and construct the simplicial complex. (3) Make an analysis of the discrete vector field associating the simplicial complex. (4) Finally, in this research, we propose to use the discrete Morse theory as a mathematical tool to carry out studies of electron density topology.

Keywords: discrete mathematics, Discrete Morse theory, electronic density, computational calculations

Procedia PDF Downloads 104

Authors: João P. E. De Souza, Rob Dekkers

Abstract:

Whereas lean product development aims at maximising customer value whilst optimising product and process design, the question arises whether this approach includes sustainability. A systematic literature review reveals that methods associated with this conceptualisation of product development are suitable for including sustainability, but that the criteria for the triple-bottom line need to be included when using these methods; this is particularly the case for social aspects. Thus, the main finding is that not new methods should be developed, but that existing methods should be more inclusive towards all aspects of sustainability and product life-cycle thinking.

Keywords: lean product development, product life-cycle, sustainability, systematic literature review, triple bottom-line

Procedia PDF Downloads 167

Authors: Yu T. Tsai, Jin H. Huang

Abstract:

In this paper, the specific sound transmission loss (TL) of the laminated composite plate (LCP) with different material properties in each layer is investigated. The numerical method to obtain the TL of the LCP is proposed by using elastic plate theory. The transfer matrix approach is novelty presented for computational efficiency in solving the numerous layers of dynamic stiffness matrix (D-matrix) of the LCP. Besides the numerical simulations for calculating the TL of the LCP, the material properties inverse method is presented for the design of a laminated composite plate analogous to a metallic plate with a specified TL. As a result, it demonstrates that the proposed computational algorithm exhibits high efficiency with a small number of iterations for achieving the goal. This method can be effectively employed to design and develop tailor-made materials for various applications.

Keywords: sound transmission loss, laminated composite plate, transfer matrix approach, inverse problem, elastic plate theory, material properties

Procedia PDF Downloads 388

Authors: Jacob Green, Cecilia Cabrera, Maximilian Jakobs, Andrea Dimitracopoulos, Mark van der Wilk, Ryan Greenhalgh

Abstract:

Predicting drug properties is key in drug discovery to enable de-risking of assets before expensive clinical trials and to find highly active compounds faster. Interest from the machine learning community has led to the release of a variety of benchmark datasets and proposed methods. However, it remains unclear for practitioners which method or approach is most suitable, as different papers benchmark on different datasets and methods, leading to varying conclusions that are not easily compared. Our large-scale empirical study links together numerous earlier works on different datasets and methods, thus offering a comprehensive overview of the existing property classes, datasets, and their interactions with different methods. We emphasise the importance of uncertainty quantification and the time and, therefore, cost of applying these methods in the drug development decision-making cycle. To the best of the author's knowledge, it has been observed that the optimal approach varies depending on the dataset and that engineered features with classical machine learning methods often outperform deep learning. Specifically, QSAR datasets are typically best analysed with classical methods such as Gaussian Processes, while ADMET datasets are sometimes better described by Trees or deep learning methods such as Graph Neural Networks or language models. Our work highlights that practitioners do not yet have a straightforward, black-box procedure to rely on and sets a precedent for creating practitioner-relevant benchmarks. Deep learning approaches must be proven on these benchmarks to become the practical method of choice in drug property prediction.

Keywords: activity (QSAR), ADMET, classical methods, drug property prediction, empirical study, machine learning

Procedia PDF Downloads 82

Authors: Phanindra Prasad Thummala, Umran Tezcan Un

Abstract:

In this study, hydrodynamics analysis of two batch type electrocoagulation stirred tank reactors, used for the electrocoagulation treatment of Cr(VI) wastewater, was carried using computational fluid dynamics (CFD). The aim of the study was to evaluate the impact of mixing characteristics on overall performance of electrocoagulation reactor. The CFD simulations were performed using ANSYS FLUENT 14.4 software. The mixing performance of each reactor was evaluated by numerically modelling tracer dispersion in each reactor configuration. The uniformity in tracer dispersion was assumed when 90% of the ratio of the maximum to minimum concentration of the tracer was realized. In parallel, experimental evaluation of both the electrocoagulation reactors for removal of Cr(VI) from wastewater was also carried out. The results of CFD and experimental analysis clearly show that the reactor which can give higher uniformity in lesser time, will perform better as an electrocoagulation reactor for removal of Cr(VI) from wastewater.

Keywords: CFD, stirred tank reactors, electrocoagulation, Cr(VI) wastewater

Procedia PDF Downloads 462

Authors: Jingyu Hou

Abstract:

This paper proposes a new teaching and learning approach-project and Module Based Teaching and Learning (PMBTL). The PMBTL approach incorporates the merits of project/problem based and module based learning methods, and overcomes the limitations of these methods. The correlation between teaching, learning, practice, and assessment is emphasized in this approach, and new methods have been proposed accordingly. The distinct features of these new methods differentiate the PMBTL approach from conventional teaching approaches. Evaluation of this approach on practical teaching and learning activities demonstrates the effectiveness and stability of the approach in improving the performance and quality of teaching and learning. The approach proposed in this paper is also intuitive to the design of other teaching units.

Keywords: computer science education, project and module based, software engineering, module based teaching and learning

Procedia PDF Downloads 493

Authors: Xuan Zhou, Litian Zhang, Shuixiang Li

Abstract:

Mesh deformation using radial basis function interpolation method has been demonstrated to produce quality meshes with relatively little computational cost using a concise algorithm. However, it still suffers from the limited deformation ability, especially in large deformation. In this paper, a pre-displacement improvement is proposed to improve the problem that illegal meshes always appear near the moving inner boundaries owing to the large relative displacement of the nodes near inner boundaries. In this improvement, nodes near the inner boundaries are first associated to the near boundary nodes, and a pre-displacement based on the displacements of associated boundary nodes is added to the nodes near boundaries in order to make the displacement closer to the boundary deformation and improve the deformation capability. Several 2D and 3D numerical simulation cases have shown that the pre-displacement improvement for radial basis function (RBF) method significantly improves the mesh quality near inner boundaries and deformation capability, with little computational burden increasement.

Keywords: mesh deformation, mesh quality, background mesh, radial basis function

Procedia PDF Downloads 366

Authors: Juni C. Kim, Anna R. Robuck, Douglas I. Walker

Abstract:

The human exposome, which includes chemical exposures over the lifetime and their effects, is now recognized as an important measure for understanding human health; however, the complexity of the data makes the identification of environmental chemicals challenging. The goal of our project was to establish a computational workflow for the improved identification of environmental pollutants containing chlorine or bromine. Using the “pattern. search” function available in the R package NonTarget, we wrote a multifunctional script that searches mass spectral clusters from untargeted gas-chromatography high-resolution mass spectrometry (GC-HRMS) for the presence of spectra consistent with chlorine and bromine-containing organic compounds. The “pattern. search” function was incorporated into a different function that allows the evaluation of clusters containing multiple analyte fragments, has multi-core support, and provides a simplified output identifying listing compounds containing chlorine and/or bromine. The new function was able to process 46,000 spectral clusters in under 8 seconds and identified over 150 potential halogenated spectra. We next applied our function to a deidentified dataset from patients diagnosed with primary biliary cholangitis (PBC), primary sclerosing cholangitis (PSC), and healthy controls. Twenty-two spectra corresponded to potential halogenated compounds in the PSC and PBC dataset, including six significantly different in PBC patients, while four differed in PSC patients. We have developed an improved algorithm for detecting halogenated compounds in GC-HRMS data, providing a strategy for prioritizing exposures in the study of human disease.

Keywords: exposome, metabolome, computational metabolomics, high-resolution mass spectrometry, exposure, pollutants

Procedia PDF Downloads 138

Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

Abstract:

The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

Procedia PDF Downloads 270

Authors: Erifyli Tsagkari, Stephanie Connelly, Zhaowei Liu, Andrew McBride, William Sloan

Abstract:

Biofilms play an essential role in treating water in biofiltration systems. The biofilm morphology and function are inextricably linked to the hydrodynamics of flow through a filter, and yet engineers rarely explicitly engineer this interaction. We develop a system that links computer simulation and 3-D printing to optimize and rapidly prototype filter media to optimize biofilm function with the hypothesis that biofilm function is intimately linked to the flow passing through the filter. A computational model that numerically solves the incompressible time-dependent Navier Stokes equations coupled to a model for biofilm growth and function is developed. The model is imbedded in an optimization algorithm that allows the model domain to adapt until criteria on biofilm functioning are met. This is applied to optimize the shape of filter media in a simple flow channel to promote biofilm formation. The computer code links directly to a 3-D printer, and this allows us to prototype the design rapidly. Its validity is tested in flow visualization experiments and by microscopy. As proof of concept, the code was constrained to explore a small range of potential filter media, where the medium acts as an obstacle in the flow that sheds a von Karman vortex street that was found to enhance the deposition of bacteria on surfaces downstream. The flow visualization and microscopy in the 3-D printed realization of the flow channel validated the predictions of the model and hence its potential as a design tool. Overall, it is shown that the combination of our computational model and the 3-D printing can be effectively used as a design tool to prototype filter media to optimize biofilm formation.

Keywords: biofilm, biofilter, computational model, von karman vortices, 3-D printing.

Procedia PDF Downloads 143

Authors: Maryam Kiani, Abdul Basit Kiani

Abstract:

At larger scales, the performance of cementitious materials is impacted by processes occurring at the nanometer scale. These materials boast intricate hierarchical structures with random features that span from the nanometer to millimeter scale. It is fascinating to observe how the nanoscale processes influence the overall behavior and characteristics of these materials. By delving into and manipulating these processes, scientists and engineers can unlock the potential to create more durable and sustainable infrastructure and construction materials. It's like unraveling a hidden tapestry of secrets that hold the key to building stronger and more resilient structures. The present work employs simulations as the computational modeling methodology to predict mechanical properties for carbon/silica based cementitious materials at the molecular/nano scale level. Studies focused on understanding the effect of higher mechanical properties of cementitious materials with carbon silica nanoparticles via Material Studio materials modeling.

Keywords: nanomaterials, SiO₂, carbon black, mechanical properties

Procedia PDF Downloads 141

Authors: Omid Shahmirzadi, Adam Lugowski, Kenneth Younge

Abstract:

Automatic measurement of semantic text similarity is an important task in natural language processing. In this paper, we evaluate the performance of different vector space models to perform this task. We address the real-world problem of modeling patent-to-patent similarity and compare TFIDF (and related extensions), topic models (e.g., latent semantic indexing), and neural models (e.g., paragraph vectors). Contrary to expectations, the added computational cost of text embedding methods is justified only when: 1) the target text is condensed; and 2) the similarity comparison is trivial. Otherwise, TFIDF performs surprisingly well in other cases: in particular for longer and more technical texts or for making finer-grained distinctions between nearest neighbors. Unexpectedly, extensions to the TFIDF method, such as adding noun phrases or calculating term weights incrementally, were not helpful in our context.

Keywords: big data, patent, text embedding, text similarity, vector space model

Procedia PDF Downloads 176