Search results for: computational%20mathematics
1763 Utilizing Grid Computing to Enhance Power Systems Performance
Authors: Rafid A. Al-Khannak, Fawzi M. Al-Naima
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Power load is one of the most important controlling keys which decide power demands and illustrate power usage to shape power market. Hence, power load forecasting is the parameter which facilitates understanding and analyzing all these aspects. In this paper, power load forecasting is solved under MATLAB environment by constructing a neural network for the power load to find an accurate simulated solution with the minimum error. A developed algorithm to achieve load forecasting application with faster technique is the aim for this paper. The algorithm is used to enable MATLAB power application to be implemented by multi machines in the Grid computing system, and to accomplish it within much less time, cost and with high accuracy and quality. Grid Computing, the modern computational distributing technology, has been used to enhance the performance of power applications by utilizing idle and desired Grid contributor(s) by sharing computational power resources.Keywords: DeskGrid, Grid Server, idle contributor(s), grid computing, load forecasting
Procedia PDF Downloads 4651762 Computational Investigation of V599 Mutations of BRAF Protein and Its Control over the Therapeutic Outcome under the Malignant Condition
Authors: Mayank, Navneet Kaur, Narinder Singh
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The V599 mutations in the BRAF protein are extremely oncogenic, responsible for countless of malignant conditions. Along with wild type, V599E, V599D, and V599R are the important mutated variants of the BRAF proteins. The BRAF inhibitory anticancer agents are continuously developing, and sorafenib is a BRAF inhibitor that is under clinical use. The crystal structure of sorafenib bounded to wild type, and V599 is known, showing a similar interaction pattern in both the case. The mutated 599th residue, in both the case, is also found not interacting directly with the co-crystallized sorafenib molecule. However, the IC50 value of sorafenib was found extremely different in both the case, i.e., 22 nmol/L for wild and 38 nmol/L for V599E protein. Molecular docking study and MMGBSA binding energy results also revealed a significant difference in the binding pattern of sorafenib in both the case. Therefore, to explore the role of distinctively situated 599th residue, we have further conducted comprehensive computational studies. The molecular dynamics simulation, residue interaction network (RIN) analysis, and residue correlation study results revealed the importance of the 599th residue on the therapeutic outcome and overall dynamic of the BRAF protein. Therefore, although the position of 599th residue is very much distinctive from the ligand-binding cavity of BRAF, still it has exceptional control over the overall functional outcome of the protein. The insight obtained here may seem extremely important and guide us while designing ideal BRAF inhibitory anticancer molecules.Keywords: BRAF, oncogenic, sorafenib, computational studies
Procedia PDF Downloads 1071761 Computational Fluid Dynamics Modeling of Liquefaction of Wood and It's Model Components Using a Modified Multistage Shrinking-Core Model
Authors: K. G. R. M. Jayathilake, S. Rudra
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Wood degradation in hot compressed water is modeled with a Computational Fluid Dynamics (CFD) code using cellulose, xylan, and lignin as model compounds. Model compounds are reacted under catalyst-free conditions in a temperature range from 250 to 370 °C. Using a simplified reaction scheme where water soluble products, methanol soluble products, char like compounds and gas are generated through intermediates with each model compound. A modified multistage shrinking core model is developed to simulate particle degradation. In the modified shrinking core model, each model compound is hydrolyzed in separate stages. Cellulose is decomposed to glucose/oligomers before producing degradation products. Xylan is decomposed through xylose and then to degradation products where lignin is decomposed into soluble products before producing the total guaiacol, organic carbon (TOC) and then char and gas. Hydrolysis of each model compound is used as the main reaction of the process. Diffusion of water monomers to the particle surface to initiate hydrolysis and dissolution of the products in water is given importance during the modeling process. In the developed model the temperature variation depends on the Arrhenius relationship. Kinetic parameters from the literature are used for the mathematical model. Meanwhile, limited initial fast reaction kinetic data limit the development of more accurate CFD models. Liquefaction results of the CFD model are analyzed and validated using the experimental data available in the literature where it shows reasonable agreement.Keywords: computational fluid dynamics, liquefaction, shrinking-core, wood
Procedia PDF Downloads 1091760 Aerodynamic Analysis by Computational Fluids Dynamics in Building: Case Study
Authors: Javier Navarro Garcia, Narciso Vazquez Carretero
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Eurocode 1, part 1-4, wind actions, includes in its article 1.5 the possibility of using numerical calculation methods to obtain information on the loads acting on a building. On the other hand, the analysis using computational fluids dynamics (CFD) in aerospace, aeronautical, and industrial applications is already in widespread use. The application of techniques based on CFD analysis on the building to study its aerodynamic behavior now opens a whole alternative field of possibilities for civil engineering and architecture; optimization of the results with respect to those obtained by applying the regulations, the possibility of obtaining information on pressures, speeds at any point of the model for each moment, the analysis of turbulence and the possibility of modeling any geometry or configuration. The present work compares the results obtained on a building, with respect to its aerodynamic behavior, from a mathematical model based on the analysis by CFD with the results obtained by applying Eurocode1, part1-4, wind actions. It is verified that the results obtained by CFD techniques suppose an optimization of the wind action that acts on the building with respect to the wind action obtained by applying the Eurocode1, part 1-4, wind actions. In order to carry out this verification, a 45m high square base truncated pyramid building has been taken. The mathematical model on CFD, based on finite volumes, has been calculated using the FLUENT commercial computer application using a scale-resolving simulation (SRS) type large eddy simulation (LES) turbulence model for an atmospheric boundary layer wind with turbulent component in the direction of the flow.Keywords: aerodynamic, CFD, computacional fluids dynamics, computational mechanics
Procedia PDF Downloads 1321759 Computational, Human, and Material Modalities: An Augmented Reality Workflow for Building form Found Textile Structures
Authors: James Forren
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This research paper details a recent demonstrator project in which digital form found textile structures were built by human craftspersons wearing augmented reality (AR) head-worn displays (HWDs). The project utilized a wet-state natural fiber / cementitious matrix composite to generate minimal bending shapes in tension which, when cured and rotated, performed as minimal-bending compression members. The significance of the project is that it synthesizes computational structural simulations with visually guided handcraft production. Computational and physical form-finding methods with textiles are well characterized in the development of architectural form. One difficulty, however, is physically building computer simulations: often requiring complicated digital fabrication workflows. However, AR HWDs have been used to build a complex digital form from bricks, wood, plastic, and steel without digital fabrication devices. These projects utilize, instead, the tacit knowledge motor schema of the human craftsperson. Computational simulations offer unprecedented speed and performance in solving complex structural problems. Human craftspersons possess highly efficient complex spatial reasoning motor schemas. And textiles offer efficient form-generating possibilities for individual structural members and overall structural forms. This project proposes that the synthesis of these three modalities of structural problem-solving – computational, human, and material - may not only develop efficient structural form but offer further creative potentialities when the respective intelligence of each modality is productively leveraged. The project methodology pertains to its three modalities of production: 1) computational, 2) human, and 3) material. A proprietary three-dimensional graphic statics simulator generated a three-legged arch as a wireframe model. This wireframe was discretized into nine modules, three modules per leg. Each module was modeled as a woven matrix of one-inch diameter chords. And each woven matrix was transmitted to a holographic engine running on HWDs. Craftspersons wearing the HWDs then wove wet cementitious chords within a simple falsework frame to match the minimal bending form displayed in front of them. Once the woven components cured, they were demounted from the frame. The components were then assembled into a full structure using the holographically displayed computational model as a guide. The assembled structure was approximately eighteen feet in diameter and ten feet in height and matched the holographic model to under an inch of tolerance. The construction validated the computational simulation of the minimal bending form as it was dimensionally stable for a ten-day period, after which it was disassembled. The demonstrator illustrated the facility with which computationally derived, a structurally stable form could be achieved by the holographically guided, complex three-dimensional motor schema of the human craftsperson. However, the workflow traveled unidirectionally from computer to human to material: failing to fully leverage the intelligence of each modality. Subsequent research – a workshop testing human interaction with a physics engine simulation of string networks; and research on the use of HWDs to capture hand gestures in weaving seeks to develop further interactivity with rope and chord towards a bi-directional workflow within full-scale building environments.Keywords: augmented reality, cementitious composites, computational form finding, textile structures
Procedia PDF Downloads 1681758 Countercurrent Flow Simulation of Gas-Solid System in a Purge Column Using Computational Fluid Dynamics Techniques
Authors: T. J. Jamaleddine
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Purge columns or degasser vessels are widely used in the polyolefin process for removing trapped hydrocarbons and in-excess catalyst residues from the polymer particles. A uniform distribution of purged gases coupled with a plug-flow characteristic inside the column system is desirable to obtain optimum desorption characteristics of trapped hydrocarbon and catalyst residues. Computational Fluid Dynamics (CFD) approach is a promising tool for design optimization of these vessels. The success of this approach is profoundly dependent on the solution strategy and the choice of geometrical layout at the vessel outlet. Filling the column with solids and initially solving for the solids flow minimized numerical diffusion substantially. Adopting a cylindrical configuration at the vessel outlet resulted in less numerical instability and resembled the hydrodynamics flow of solids in the hopper segment reasonably well.Keywords: CFD, degasser vessel, gas-solids flow, gas purging, purge column, species transport
Procedia PDF Downloads 1171757 Optimization of Urea Water Solution Injector for NH3 Uniformity Improvement in Urea-SCR System
Authors: Kyoungwoo Park, Gil Dong Kim, Seong Joon Moon, Ho Kil Lee
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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 2541756 Digital Homeostasis: Tangible Computing as a Multi-Sensory Installation
Authors: Andrea Macruz
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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 971755 Influence of Geometrical Parameters of a Wind Turbine on the Optimal Tip-Speed Ratio
Authors: Zdzislaw Piotr Kaminski, Miroslaw Wendeker, Zbigniew Czyz
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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 1441754 Numerical Investigation of Fluid Flow and Temperature Distribution on Power Transformer Windings Using Open Foam
Authors: Saeed Khandan Siar, Stefan Tenbohlen, Christian Breuer, Raphael Lebreton
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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 4121753 A Density Functional Theory Computational Study on the Inhibiting Action of Some Derivatives of 1,8-Bis(Benzylideneamino)Naphthalene against Aluminum Corrosion
Authors: Taher S. Ababneh, Taghreed M. A. Jazzazi, Tareq M. A. Alshboul
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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 3361752 Two Stage Assembly Flowshop Scheduling Problem Minimizing Total Tardiness
Authors: Ali Allahverdi, Harun Aydilek, Asiye Aydilek
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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 3391751 Elitist Self-Adaptive Step-Size Search in Optimum Sizing of Steel Structures
Authors: Oğuzhan Hasançebi, Saeid Kazemzadeh Azad
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Keywords: structural design optimization, optimal sizing, metaheuristics, self-adaptive step-size search, steel trusses, steel frames
Procedia PDF Downloads 3611750 Application of Computational Chemistry for Searching Anticancer Derivatives of 2-Phenazinamines as Bcr-Abl Tyrosine Kinase Inhibitors
Authors: Gajanan M. Sonwane
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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 1291749 Hardware Implementation and Real-time Experimental Validation of a Direction of Arrival Estimation Algorithm
Authors: Nizar Tayem, AbuMuhammad Moinuddeen, Ahmed A. Hussain, Redha M. Radaydeh
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This research paper introduces an approach for estimating the direction of arrival (DOA) of multiple RF noncoherent sources in a uniform linear array (ULA). The proposed method utilizes a Capon-like estimation algorithm and incorporates LU decomposition to enhance the accuracy of DOA estimation while significantly reducing computational complexity compared to existing methods like the Capon method. Notably, the proposed method does not require prior knowledge of the number of sources. To validate its effectiveness, the proposed method undergoes validation through both software simulations and practical experimentation on a prototype testbed constructed using a software-defined radio (SDR) platform and GNU Radio software. The results obtained from MATLAB simulations and real-time experiments provide compelling evidence of the proposed method's efficacy.Keywords: DOA estimation, real-time validation, software defined radio, computational complexity, Capon's method, GNU radio
Procedia PDF Downloads 631748 A Review of Attractor Neural Networks and Their Use in Cognitive Science
Authors: Makenzy Lee Gilbert
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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 81747 A Look at the Quantum Theory of Atoms in Molecules from the Discrete Morse Theory
Authors: Dairo Jose Hernandez Paez
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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 931746 Parameters Optimization of the Laminated Composite Plate for Sound Transmission Problem
Authors: Yu T. Tsai, Jin H. Huang
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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 3721745 Computational Fluid Dynamics and Experimental Evaluation of Two Batch Type Electrocoagulation Stirred Tank Reactors Used in the Removal of Cr (VI) from Waste Water
Authors: Phanindra Prasad Thummala, Umran Tezcan Un
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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 4531744 Process Data-Driven Representation of Abnormalities for Efficient Process Control
Authors: Hyun-Woo Cho
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Unexpected operational events or abnormalities of industrial processes have a serious impact on the quality of final product of interest. In terms of statistical process control, fault detection and diagnosis of processes is one of the essential tasks needed to run the process safely. In this work, nonlinear representation of process measurement data is presented and evaluated using a simulation process. The effect of using different representation methods on the diagnosis performance is tested in terms of computational efficiency and data handling. The results have shown that the nonlinear representation technique produced more reliable diagnosis results and outperforms linear methods. The use of data filtering step improved computational speed and diagnosis performance for test data sets. The presented scheme is different from existing ones in that it attempts to extract the fault pattern in the reduced space, not in the original process variable space. Thus this scheme helps to reduce the sensitivity of empirical models to noise.Keywords: fault diagnosis, nonlinear technique, process data, reduced spaces
Procedia PDF Downloads 2421743 An Improved Mesh Deformation Method Based on Radial Basis Function
Authors: Xuan Zhou, Litian Zhang, Shuixiang Li
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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 3551742 Establishing a Computational Screening Framework to Identify Environmental Exposures Using Untargeted Gas-Chromatography High-Resolution Mass Spectrometry
Authors: Juni C. Kim, Anna R. Robuck, Douglas I. Walker
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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 1281741 Computational Analysis of Potential Inhibitors Selected Based on Structural Similarity for the Src SH2 Domain
Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai
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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 2591740 A Rapid Prototyping Tool for Suspended Biofilm Growth Media
Authors: Erifyli Tsagkari, Stephanie Connelly, Zhaowei Liu, Andrew McBride, William Sloan
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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 1331739 Computational Material Modeling for Mechanical Properties Prediction of Nanoscale Carbon Based Cementitious Materials
Authors: Maryam Kiani, Abdul Basit Kiani
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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 1241738 Effective Method of Paneling for Source/Vortex/Doublet Panel Methods Using Conformal Mapping
Authors: K. C. R. Perera, B. M. Hapuwatte
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This paper presents an effective method to divide panels for mesh-less methods of source, vortex and doublet panel methods. In this research study the physical domain of air-foils were transformed into computational domain of a circle using conformal mapping technique of Joukowsky transformation. Then the circle is divided into panels of equal length and the co-ordinates were remapped into physical domain of the air-foil. With this method the leading edge and the trailing edge of the air-foil is panelled with a high density of panels and the rest of the body is panelled with low density of panels. The high density of panels in the leading edge and the trailing edge will increase the accuracy of the solutions obtained from panel methods where the fluid flow at the leading and trailing edges are complex.Keywords: conformal mapping, Joukowsky transformation, physical domain, computational domain
Procedia PDF Downloads 3671737 Numerical and Experimental Study on Bed-Wall Heat Transfer in Conical Fluidized Bed Combustor
Authors: Ik–Tae Im, H. M. Abdelmotalib, M. A. Youssef, S. B. Young
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In this study the flow characteristics and bed-to-wall heat transfer in a gas-solid conical fluidized bed combustor were investigated using both experimental and numerical methods. The computational fluid dynamic (CFD) simulations were carried out using a commercial software, Fluent V6.3. A two-fluid Eulerian-Eulerian model was applied in order to simulate the gas–solid flow and heat transfer in a conical sand-air bed with 30o con angle and 22 cm static bed height. Effect of different fluidizing number varying in the range of 1.5 - 2.3, drag models namely (Syamlal-O’Brien and Gidaspow), and friction viscosity on flow and bed-to-wall heat transfer were analyzed. Both bed pressure drop and heat transfer coefficient increased with increasing inlet gas velocity. The Gidaspow drag model showed a better agreement with experimental results than other drag model. The friction viscosity had no clear effect on both hydrodynamics and heat transfer.Keywords: computational fluid dynamics, heat transfer coefficient, hydrodynamics, renewable energy
Procedia PDF Downloads 3961736 A Geometrical Multiscale Approach to Blood Flow Simulation: Coupling 2-D Navier-Stokes and 0-D Lumped Parameter Models
Authors: Azadeh Jafari, Robert G. Owens
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In this study, a geometrical multiscale approach which means coupling together the 2-D Navier-Stokes equations, constitutive equations and 0-D lumped parameter models is investigated. A multiscale approach, suggest a natural way of coupling detailed local models (in the flow domain) with coarser models able to describe the dynamics over a large part or even the whole cardiovascular system at acceptable computational cost. In this study we introduce a new velocity correction scheme to decouple the velocity computation from the pressure one. To evaluate the capability of our new scheme, a comparison between the results obtained with Neumann outflow boundary conditions on the velocity and Dirichlet outflow boundary conditions on the pressure and those obtained using coupling with the lumped parameter model has been performed. Comprehensive studies have been done based on the sensitivity of numerical scheme to the initial conditions, elasticity and number of spectral modes. Improvement of the computational algorithm with stable convergence has been demonstrated for at least moderate Weissenberg number. We comment on mathematical properties of the reduced model, its limitations in yielding realistic and accurate numerical simulations, and its contribution to a better understanding of microvascular blood flow. We discuss the sophistication and reliability of multiscale models for computing correct boundary conditions at the outflow boundaries of a section of the cardiovascular system of interest. In this respect the geometrical multiscale approach can be regarded as a new method for solving a class of biofluids problems, whose application goes significantly beyond the one addressed in this work.Keywords: geometrical multiscale models, haemorheology model, coupled 2-D navier-stokes 0-D lumped parameter modeling, computational fluid dynamics
Procedia PDF Downloads 3511735 A Numerical Studies for Improving the Performance of Vertical Axis Wind Turbine by a Wind Power Tower
Authors: Soo-Yong Cho, Chong-Hyun Cho, Chae-Whan Rim, Sang-Kyu Choi, Jin-Gyun Kim, Ju-Seok Nam
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Recently, vertical axis wind turbines (VAWT) have been widely used to produce electricity even in urban. They have several merits such as low sound noise, easy installation of the generator and simple structure without yaw-control mechanism and so on. However, their blades are operated under the influence of the trailing vortices generated by the preceding blades. This phenomenon deteriorates its output power and makes difficulty predicting correctly its performance. In order to improve the performance of VAWT, wind power towers can be applied. Usually, the wind power tower can be constructed as a multi-story building to increase the frontal area of the wind stream. Hence, multiple sets of the VAWT can be installed within the wind power tower, and they can be operated at high elevation. Many different types of wind power tower can be used in the field. In this study, a wind power tower with circular column shape was applied, and the VAWT was installed at the center of the wind power tower. Seven guide walls were used as a strut between the floors of the wind power tower. These guide walls were utilized not only to increase the wind velocity within the wind power tower but also to adjust the wind direction for making a better working condition on the VAWT. Hence, some important design variables, such as the distance between the wind turbine and the guide wall, the outer diameter of the wind power tower, the direction of the guide wall against the wind direction, should be considered to enhance the output power on the VAWT. A numerical analysis was conducted to find the optimum dimension on design variables by using the computational fluid dynamics (CFD) among many prediction methods. The CFD could be an accurate prediction method compared with the stream-tube methods. In order to obtain the accurate results in the CFD, it needs the transient analysis and the full three-dimensional (3-D) computation. However, this full 3-D CFD could be hard to be a practical tool because it requires huge computation time. Therefore, the reduced computational domain is applied as a practical method. In this study, the computations were conducted in the reduced computational domain and they were compared with the experimental results in the literature. It was examined the mechanism of the difference between the experimental results and the computational results. The computed results showed this computational method could be an effective method in the design methodology using the optimization algorithm. After validation of the numerical method, the CFD on the wind power tower was conducted with the important design variables affecting the performance of VAWT. The results showed that the output power of the VAWT obtained using the wind power tower was increased compared to them obtained without the wind power tower. In addition, they showed that the increased output power on the wind turbine depended greatly on the dimension of the guide wall.Keywords: CFD, performance, VAWT, wind power tower
Procedia PDF Downloads 3771734 A Computational Diagnostics for Dielectric Barrier Discharge Plasma
Authors: Zainab D. Abd Ali, Thamir H. Khalaf
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In this paper, the characteristics of electric discharge in gap between two (parallel-plate) dielectric plates are studies, the gap filled with Argon gas in atm pressure at ambient temperature, the thickness of gap typically less than 1 mm and dielectric may be up 10 cm in diameter. One of dielectric plates a sinusoidal voltage is applied with Rf frequency, the other plates is electrically grounded. The simulation in this work depending on Boltzmann equation solver in first few moments, fluid model and plasma chemistry, in one dimensional modeling. This modeling have insight into characteristics of Dielectric Barrier Discharge through studying properties of breakdown of gas, electric field, electric potential, and calculating electron density, mean electron energy, electron current density ,ion current density, total plasma current density. The investigation also include: 1. The influence of change in thickness of gap between two plates if we doubled or reduced gap to half. 2. The effect of thickness of dielectric plates. 3. The influence of change in type and properties of dielectric material (gass, silicon, Teflon).Keywords: computational diagnostics, Boltzmann equation, electric discharge, electron density
Procedia PDF Downloads 767