Search results for: computational study

Authors: M. Alam, P. Seshaiyer

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The rupture predictability of intracranial aneurysm is one of the most important parameters for physicians in surgical treatment. As most of the intracranial aneurysms are asymptomatic, still the rupture potential of both symptomatic and asymptomatic lesions is relatively unknown. Moreover, an intracranial aneurysm constrained by a nerve tissue might be a common scenario for a physician to deal with during the treatment process. Here, we perform a computational modeling of nerve tissue constrained intracranial saccular aneurysm to show a protective role of constrained tissue on the aneurysm. A comparative parametric study of the model also performs taking long constraint, medium constraint, short constraint, point contact, narrow neck aneurysm, wide neck aneurysm as parameters for the analysis. Results show that contact constraint aneurysm generates less stress near the fundus compared to no constraint aneurysm, hence works as a protective wall for the aneurysm not to be ruptured.

Keywords: rupture potential, intracranial saccular aneurysm, anisotropic hyper-elastic material, finite element analysis

Procedia PDF Downloads 211

Authors: Liang-Hsuan Chen, Chia-Jung Chang

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Fuzzy random variables have been introduced as an imprecise concept of numeric values for characterizing the imprecise knowledge. The descriptive parameters can be used to describe the primary features of a set of fuzzy random observations. In fuzzy environments, the expected values are usually represented as fuzzy-valued, interval-valued or numeric-valued descriptive parameters using various metrics. Instead of the concept of area metric that is usually adopted in the relevant studies, the numeric expected value is proposed by the concept of distance metric in this study based on two characters (fuzziness and randomness) of FRVs. Comparing with the existing measures, although the results show that the proposed numeric expected value is same with those using the different metric, if only triangular membership functions are used. However, the proposed approach has the advantages of intuitiveness and computational efficiency, when the membership functions are not triangular types. An example with three datasets is provided for verifying the proposed approach.

Keywords: fuzzy random variables, distance measure, expected value, descriptive parameters

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Authors: Dheyaa Wajid Abbood, Hanan Hussien Abood

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Stepped cascade has been utilized as a hydraulic structure for years. It has proven to be the least costly aeration system in replenishing dissolved oxygen. Numerical modeling of stepped cascade with end sill is very complicated and challenging because of the high roughness and velocity re circulation regions. Volume of fluid multiphase flow model (VOF) is used .The realizable k-ξ model is chosen to simulate turbulence. The computational results are compared with lab-scale stepped cascade data. The lab –scale model was constructed in the hydraulic laboratory, Al-Mustansiriya University, Iraq. The stepped cascade was 0.23 m wide and consisted of 3 steps each 0.2m high and 0.6 m long with variable end sill. The discharge was varied from 1 to 4 l/s. ANSYS has been employed to simulate the experimental data and their related results. This study shows that ANSYS is able to predict results almost the same as experimental findings in some regions of the structure.

Keywords: stepped cascade weir, aeration, multiphase flow model, ansys

Procedia PDF Downloads 336

Authors: Zhou BingHai, Fradet Victor

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Lean philosophy follows the simple principle of “creating more value with fewer resources”. In accordance with this policy, material handling can be managed by the mean of Kanban which by triggering every feeding tour only when needed regulates the flow of material in one of the most efficient way. This paper focuses on Kanban Supermarket’s parameters and their optimization on a purely cost-based point of view. Number and size of forklifts, as well as size of the containers they carry, will be variables of the cost function which includes handling costs, inventory costs but also shortage costs. With an innovative computational approach encoded into industrial engineering software Tecnomatix and reproducing real-life conditions, a fictive assembly line is established and produces a random list of orders. Multi-scenarios are then run to study the impact of each change of parameter and the variation of costs it implies. Lastly, best-case scenarios financially speaking are selected.

Keywords: Kanban, supermarket, parts-feeding policies, multi-scenario simulation, assembly line

Procedia PDF Downloads 195

Authors: Abigail Wiafe, Charles Nutrokpor, Adelaide Oduro-Asante

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The advancement of technology is rapidly making people more receptive to music as computer-generated music requires minimal human interventions. Though algorithms are applied to generate music, the human experience of emotions is still explored. Thus, this study investigates the emotions humans experience listening to computer-generated music that possesses aesthetic qualities. Forty-two subjects participated in the survey. The selection process was purely arbitrary since it was based on convenience. Subjects listened and evaluated the emotions experienced from the computer-generated music through an online questionnaire. The Likert scale was used to rate the emotional levels after the music listening experience. The findings suggest that computer-generated music possesses aesthetic qualities that do not affect subjects' emotions as long as they are pleased with the music. Furthermore, computer-generated music has unique creativity, and expressioneven though the music produced is meaningless, the computational models developed are unable to present emotional contents in music as humans do.

Keywords: aesthetic, algorithms, emotions, computer-generated music

Procedia PDF Downloads 136

Authors: Tolga Arda Eraslan

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The quality of the indoor environment is significant to occupants’ health, comfort, and productivity, as Covid-19 spread throughout the world, people started spending most of their time indoors. Since buildings are getting bigger, mechanical ventilation systems are widely used where natural ventilation is insufficient. Four primary tasks of a ventilation system have been identified indoor air quality, comfort, contamination control, and energy performance. To fulfill such requirements, air diffusers, which are a part of the ventilation system, have begun to enter our lives in different airflow distribution systems. Detailed observations are needed to assure that such devices provide high levels of comfort effectiveness and energy efficiency. This study addresses these needs. The objective of this article is to observe air characterizations of different air diffusers at different angles and their effect on people by the thermal comfort model in CFD simulation and to validate the outputs with the help of data results based on a simulated office room. Office room created to provide validation; Equipped with many thermal sensors, including head height, tabletop, and foot level. In addition, CFD simulations were carried out by measuring the temperature and velocity of the air coming out of the supply diffuser. The results considering the flow interaction between diffusers and surroundings showed good visual illustration.

Keywords: computational fluid dynamics, fanger’s model, predicted mean vote, thermal comfort

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Authors: Mohammad Sadeghian, Mohsen Sadeghian

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. For hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected as carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed, as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

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Authors: Ravi Verma

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Cryosorption pump is the best solution to achieve clean, vibration free ultra-high vacuum. Furthermore, the operation of cryosorption pump is free from the influence of electric and magnetic fields. Due to these attributes, this pump is used in the space simulation chamber to create the ultra-high vacuum. The cryosorption pump comprises of three parts (a) panel which is cooled with the help of cryogen or cryocooler, (b) an adsorbent which is used to adsorb the gas molecules, (c) an epoxy which holds the adsorbent and the panel together thereby aiding in heat transfer from adsorbent to the panel. The performance of cryosorption pump depends on the temperature of the adsorbent and hence, on the thermal conductivity of the epoxy. Therefore we have made an attempt to increase the thermal conductivity of epoxy adhesive by mixing nano-sized graphene filler particles. The thermal conductivity of epoxy-graphene composite adhesive is measured with the help of indigenously developed experimental setup in the temperature range from 4.5 K to 7 K, which is generally the operating temperature range of cryosorption pump for efficiently pumping of hydrogen and helium gas. In this article, we have presented the experimental results of epoxy-graphene composite adhesive in the temperature range from 4.5 K to 7 K. We have also proposed an analytical heat conduction model to find the thermal conductivity of the composite. In this case, the filler particles, such as graphene, are randomly distributed in a base matrix of epoxy. The developed model considers the complete spatial random distribution of filler particles and this distribution is explained by Binomial distribution. The results obtained by the model have been compared with the experimental results as well as with the other established models. The developed model is able to predict the thermal conductivity in both isotropic regions as well as in anisotropic region over the required temperature range from 4.5 K to 7 K. Due to the non-empirical nature of the proposed model, it will be useful for the prediction of other properties of composite materials involving the filler in a base matrix. The present studies will aid in the understanding of low temperature heat transfer which in turn will be useful towards the development of high performance cryosorption pump.

Keywords: composite adhesive, computational modelling, cryosorption pump, thermal conductivity

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Authors: Guillaume Craveur

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This study shows the opportunity to use numerical tools dedicated to Fire Safety Engineering for the Rolling Stock. Indeed, some lawful requirements can now be demonstrated by using numerical tools. The first part of this study presents the use of modelling evacuation tool to satisfy the criteria of evacuation time for the rolling stock. The buildingEXODUS software is used to model and simulate the evacuation of rolling stock. Firstly, in order to demonstrate the reliability of this tool to calculate the complete evacuation time, a comparative study was achieved between a real test and simulations done with buildingEXODUS. Multiple simulations are performed to capture the stochastic variations in egress times. Then, a new study is done to calculate the complete evacuation time of a train with the same geometry but with a different interior architecture. The second part of this study shows some applications of Computational Fluid Dynamics. This work presents the approach of a multi scales validation of numerical simulations of standardized tests with Fire Dynamics Simulations software developed by the National Institute of Standards and Technology (NIST). This work highlights in first the cone calorimeter test, described in the standard ISO 5660, in order to characterize the fire reaction of materials. The aim of this process is to readjust measurement results from the cone calorimeter test in order to create a data set usable at the seat scale. In the second step, the modelisation concerns the fire seat test described in the standard EN 45545-2. The data set obtained thanks to the validation of the cone calorimeter test was set up in the fire seat test. To conclude with the third step, after controlled the data obtained for the seat from the cone calorimeter test, a larger scale simulation with a real part of train is achieved.

Keywords: fire safety engineering, numerical tools, rolling stock, multi-scales validation

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Authors: Komal Rathore, Kiesha Pierre, Kyle Cogswell, Aaron Driscoll, Andres Tejada Martinez, Gita Iranipour, Luke Mulford, Aydin Sunol

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Modeling of Biological Wastewater Treatment Plants requires several parameters for kinetic rate expressions, thermo-physical properties, and hydrodynamic behavior. The kinetics and associated mechanisms become complex due to several biological processes taking place in wastewater treatment plants at varying times and spatial scales. A dynamic process model that incorporated the complex model for activated sludge kinetics was developed using the BioWin software platform for an Advanced Wastewater Treatment Plant in Valrico, Florida. Due to the extensive number of tunable parameters, an experimental design was employed for judicious selection of the most influential parameter sets and their bounds. The model was tuned using both the influent and effluent plant data to reconcile and rectify the forecasted results from the BioWin Model. Amount of mixed liquor suspended solids in the oxidation ditch, aeration rates and recycle rates were adjusted accordingly. The experimental analysis and plant SCADA data were used to predict influent wastewater rates and composition profiles as a function of time for extended periods. The lumped dynamic model development process was coupled with Computational Fluid Dynamics (CFD) modeling of the key units such as oxidation ditches in the plant. Several CFD models that incorporate the nitrification-denitrification kinetics, as well as, hydrodynamics was developed and being tested using ANSYS Fluent software platform. These realistic and verified models developed using BioWin and ANSYS were used to plan beforehand the operating policies and control strategies for the biological wastewater plant accordingly that further allows regulatory compliance at minimum operational cost. These models, with a little bit of tuning, can be used for other biological wastewater treatment plants as well. The BioWin model mimics the existing performance of the Valrico Plant which allowed the operators and engineers to predict effluent behavior and take control actions to meet the discharge limits of the plant. Also, with the help of this model, we were able to find out the key kinetic and stoichiometric parameters which are significantly more important for modeling of biological wastewater treatment plants. One of the other important findings from this model were the effects of mixed liquor suspended solids and recycle ratios on the effluent concentration of various parameters such as total nitrogen, ammonia, nitrate, nitrite, etc. The ANSYS model allowed the abstraction of information such as the formation of dead zones increases through the length of the oxidation ditches as compared to near the aerators. These profiles were also very useful in studying the behavior of mixing patterns, effect of aerator speed, and use of baffles which in turn helps in optimizing the plant performance.

Keywords: computational fluid dynamics, flow-sheet simulation, kinetic modeling, process dynamics

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Hassan Athari, Abdurrahim Bolukbasi, Dogan Ciloglu

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This study represented the respiratory alveoli system, and determined the trajectory of inhaled particles more accurately using the modified three-dimensional model with deformable walls of alveoli. The study also considered the tissue tension in the model to demonstrate the effect of lung. Tissue tensions are transferred by the lung parenchyma and produce the pressure gradient. This load expands the alveoli and establishes a sub-ambient (vacuum) pressure within the lungs. Thus, at the alveolar level, the flow field and movement of alveoli wall lead to an integrated effect. In this research, we assume that the three-dimensional alveolus has a visco-elastic tissue (walls). For accurate investigation of pulmonary tissue mechanical properties on particle transport and alveolar flow field, the actual relevance between tissue movement and airflow is solved by two-way FSI (Fluid Structure Interaction) simulation technique in the alveolus. Therefore, the essence of real simulation of pulmonary breathing mechanics can be achieved by developing a coupled FSI computational model. We, therefore conduct a series of FSI simulations over a range of tissue models and breathing rates. As a result, the fluid flows and streamlines have changed during present flexible model against the rigid models and also the two-way coupling particle trajectories have changed against the one-way particle coupling.

Keywords: FSI, two-way particle coupling, alveoli, CDF

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Authors: Li Zhang, Yuehong Su

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Lightpipe as a mature solar light tube technique has been employed worldwide. Accurately assessing the performance of lightpipe and evaluate daylighting available has been a challenging topic. Previous research had used regression model and computational simulation methods to estimate the performance of lightpipe. However, due to the nonlinear nature of solar light transferring in lightpipe, the methods mentioned above express inaccurate and time-costing issues. In the present study, a neural network model as an alternative method is investigated to predict the transmittance of lightpipe. Four types of commercial lightpipe with bended angle 0°, 30°, 45° and 60° are discussed under clear, intermediate and overcast sky conditions respectively. The neural network is generated in MATLAB by using the outcomes of an optical software Photopia simulations as targets for networks training and testing. The coefficient of determination (R²) for each model is higher than 0.98, and the mean square error (MSE) is less than 0.0019, which indicate the neural network strong predictive ability and the use of the neural network method could be an efficient technique for determining the performance of lightpipe.

Keywords: neural network, bended lightpipe, transmittance, Photopia

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Authors: Ana Rahma Yuniarti, Ki Moo Lim

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Slowed myocardial conduction velocity (CV) and shortened action potential duration (APD) due to some reason are associated with an increased risk of re-entrant excitation, predisposing to cardiac arrhythmia. That is because both of CV reduction and APD shortening induces shortening of wavelength. In this study, we investigated quantitatively the cardiac mechanical responses under various CV and APD using multi-scale computational model of the heart. The model consisted of electrical model coupled with the mechanical contraction model together with a lumped model of the circulatory system. The electrical model consisted of 149.344 numbers of nodes and 183.993 numbers of elements of tetrahedral mesh, whereas the mechanical model consisted of 356 numbers of nodes and 172 numbers of elements of hexahedral mesh with hermite basis. We performed the electrical simulation with two scenarios: 1) by varying the CV values with constant APD and 2) by varying the APD values with constant CV. Then, we compared the electrical and mechanical responses for both scenarios. Our simulation showed that faster CV and longer APD induced largest resultants wavelength and generated better cardiac pumping efficacy by increasing the cardiac output and consuming less energy. This is due to the long wave propagation and faster conduction generated more synchronous contraction of whole ventricle.

Keywords: conduction velocity, action potential duration, mechanical contraction model, circulatory model

Procedia PDF Downloads 204

Authors: Mohammad Ali Badri, Pouya Molana, Amin Rezvanpour

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In this paper, planning catamaran and mono-hull vessels resistance and trim in calm waters were considered. Hydrodynamic analysis of fast mono-hull planning vessel was also investigated. In order to hull form geometry optimization, numerical methods of different parameters were used for this type of vessels. Hull material was selected in carbon fiber composite. Exact architectural aspects were specified and stability calculations were performed as well. Hydrodynamic calculations to extract the resistance force using semi-analytical methods and numerical modeling were carried out. Free surface numerical analysis of vessel in designed draft using finite volume method and double phase were evaluated and verified by experimental tests.

Keywords: fast vessel, hydrostatic and hydrodynamic optimization, free surface flow, computational fluid dynamics

Procedia PDF Downloads 516

Authors: Uzu-Kuei Hsu, Keh-Chin Chang, Joo-Guan Hang, Chang-Hsien Tai

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Carbon Deposits are often occurred inside the industrial coke oven during the coking process. Accumulation of carbon deposits may cause a big issue, which seriously influences the coking operation. The carbon is burning off by injecting fresh air through pipes into coke oven which is an efficient way practically operated in industries. The burning off carbon deposition in coke oven performed by Computational Fluid Dynamics (CFD) method has provided an evaluation of the feasibility study. A three-dimensional, transient, turbulent reacting flow simulation has performed with three different injecting air flow rate and another kind of injecting configuration. The result shows that injection higher air flow rate would effectively reduce the carbon deposits. In the meantime, the opened charging holes would suck extra oxygen from the atmosphere to participate in reactions. In term of coke oven operating limits, the wall temperatures are monitored to prevent over-heating of the adiabatic walls during the burn-off process.

Keywords: coke oven, burning off, carbon deposits, carbon combustion, CFD

Procedia PDF Downloads 693

Authors: Berhane Tewelday Weldhiwot

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This research investigates the pivotal role of modular forms in modern cryptographic systems, particularly focusing on their applications in secure communications and data integrity. Modular forms, which are complex analytic functions with rich arithmetic properties, have gained prominence due to their connections to number theory and algebraic geometry. This study begins by outlining the fundamental concepts of modular forms and their historical development, followed by a detailed examination of their applications in cryptographic protocols such as elliptic curve cryptography and zero-knowledge proofs. By employing techniques from analytic number theory, the research delves into how modular forms can enhance the efficiency and security of cryptographic algorithms. The findings suggest that leveraging modular forms not only improves computational performance but also fortifies security measures against emerging threats in digital communication. This work aims to contribute to the ongoing discourse on integrating advanced mathematical theories into practical applications, ultimately fostering innovation in cryptographic methodologies.

Keywords: modular forms, cryptography, elliptic curves, applications, mathematical theory

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Authors: O. Anwar Beg, Armghan Zubair, Sireetorn Kuharat, Meisam Babaie

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In this work, motivated by rocket channel cooling applications, we describe recent CFD simulations of turbulent convective heat transfer in mini-channels at different aspect ratios. ANSYS FLUENT software has been employed with a mean average error of 5.97% relative to Forrest’s MIT cooling channel study (2014) at a Reynolds number of 50,443 with a Prandtl number of 3.01. This suggests that the simulation model created for turbulent flow was suitable to set as a foundation for the study of different aspect ratios in the channel. Multiple aspect ratios were also considered to understand the influence of high aspect ratios to analyse the best performing cooling channel, which was determined to be the highest aspect ratio channels. Hence, the approximate 28:1 aspect ratio provided the best characteristics to ensure effective cooling. A mesh convergence study was performed to assess the optimum mesh density to collect accurate results. Hence, for this study an element size of 0.05mm was used to generate 579,120 for proper turbulent flow simulation. Deploying a greater bias factor would increase the mesh density to the furthest edges of the channel which would prove to be useful if the focus of the study was just on a single side of the wall. Since a bulk temperature is involved with the calculations, it is essential to ensure a suitable bias factor is used to ensure the reliability of the results. Hence, in this study we have opted to use a bias factor of 5 to allow greater mesh density at both edges of the channel. However, the limitations on mesh density and hardware have curtailed the sophistication achievable for the turbulence characteristics. Also only linear rectangular channels were considered, i.e. curvature was ignored. Furthermore, we only considered conventional water coolant. From this CFD study the variation of aspect ratio provided a deeper appreciation of the effect of small to high aspect ratios with regard to cooling channels. Hence, when considering an application for the channel, the geometry of the aspect ratio must play a crucial role in optimizing cooling performance.

Keywords: rocket channel cooling, ANSYS FLUENT CFD, turbulence, convection heat transfer

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Authors: Nanjiang Chen

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In the backdrop of expanding urban landscapes, accurately assessing spatial openness is critical. Traditional visibility analysis methods grapple with discretization errors and inefficiencies, creating a gap in truly capturing the human experi-ence of space. Addressing these gaps, this paper introduces a distinct continuous visibility algorithm, a leap in measuring urban spaces from a human-centric per-spective. This study presents a methodological breakthrough by applying this algorithm to urban visibility analysis. Unlike conventional approaches, this tech-nique allows for a continuous range of visibility assessment, closely mirroring hu-man visual perception. By eliminating the need for predefined subdivisions in ray casting, it offers a more accurate and efficient tool for urban planners and architects. The proposed algorithm not only reduces computational errors but also demonstrates faster processing capabilities, validated through a case study in Bei-jing's urban setting. Its key distinction lies in its potential to benefit a broad spec-trum of stakeholders, ranging from urban developers to public policymakers, aid-ing in the creation of urban spaces that prioritize visual openness and quality of life. This advancement in urban analysis methods could lead to more inclusive, comfortable, and well-integrated urban environments, enhancing the spatial experience for communities worldwide.

Keywords: visual openness, spatial continuity, ray-tracing algorithms, urban computation

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Authors: Kenneth D. Aiello, M. Simeone, Manfred Laubichler

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It is increasingly difficult to analyze emerging scientific fields as contemporary scientific fields are more dynamic, their boundaries are more porous, and the relational possibilities have increased due to Big Data and new information sources. In biomedicine, where funding, medical categories, and medical jurisdiction are determined by distinct boundaries on biomedical research fields and definitions of concepts, ambiguity persists between the microbiome, metabolome, and metagenome research fields. This ambiguity continues despite efforts by institutions and organizations to establish parameters on the core concepts and research discourses. Further, the explosive growth of microbiome, metabolome, and metagenomic research has led to unknown variation and covariation making application of findings across subfields or coming to a consensus difficult. This study explores the evolution and variation of knowledge within the microbiome, metabolome, and metagenome research fields related to ambiguous scholarly language and commensurable theoretical frameworks via a semantic analysis of key concepts and narratives. A computational historical framework of cultural evolution and large-scale publication data highlight the boundaries and overlaps between the competing scientific discourses surrounding the three research areas. The results of this study highlight how discourse and language distribute power within scholarly and scientific networks, specifically the power to set and define norms, central questions, methods, and knowledge.

Keywords: biomedicine, conceptual change, history of science, philosophy of science, science of science, sociolinguistics, sociology of knowledge

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Authors: Akeel A. Shah, Tong Zhang

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Computational approaches to learning the properties of materials are commonplace, motivated by the need to screen or design materials for a given application, e.g., semiconductors and energy storage. Experimental approaches can be both time consuming and costly. Unfortunately, computational approaches such as ab-initio electronic structure calculations and classical or ab-initio molecular dynamics are themselves can be too slow for the rapid evaluation of materials, often involving thousands to hundreds of thousands of candidates. Machine learning assisted approaches have been developed to overcome the time limitations of purely physics-based approaches. These approaches, on the other hand, require large volumes of data for training (hundreds of thousands on many standard data sets such as QM7b). This means that they are limited by how quickly such a large data set of physics-based simulations can be established. At high fidelity, such as configuration interaction, composite methods such as G4, and coupled cluster theory, gathering such a large data set can become infeasible, which can compromise the accuracy of the predictions - many applications require high accuracy, for example band structures and energy levels in semiconductor materials and the energetics of charge transfer in energy storage materials. In order to circumvent this problem, multi-fidelity approaches can be adopted, for example the Δ-ML method, which learns a high-fidelity output from a low-fidelity result such as Hartree-Fock or density functional theory (DFT). The general strategy is to learn a map between the low and high fidelity outputs, so that the high-fidelity output is obtained a simple sum of the physics-based low-fidelity and correction, Although this requires a low-fidelity calculation, it typically requires far fewer high-fidelity results to learn the correction map, and furthermore, the low-fidelity result, such as Hartree-Fock or semi-empirical ZINDO, is typically quick to obtain, For high-fidelity outputs the result can be an order of magnitude or more in speed up. In this work, a new multi-fidelity approach is developed, based on a graph convolutional network (GCN) combined with semi-supervised learning. The GCN allows for the material or molecule to be represented as a graph, which is known to improve accuracy, for example SchNet and MEGNET. The graph incorporates information regarding the numbers of, types and properties of atoms; the types of bonds; and bond angles. They key to the accuracy in multi-fidelity methods, however, is the incorporation of low-fidelity output to learn the high-fidelity equivalent, in this case by learning their difference. Semi-supervised learning is employed to allow for different numbers of low and high-fidelity training points, by using an additional GCN-based low-fidelity map to predict high fidelity outputs. It is shown on 4 different data sets that a significant (at least one order of magnitude) increase in accuracy is obtained, using one to two orders of magnitude fewer low and high fidelity training points. One of the data sets is developed in this work, pertaining to 1000 simulations of quinone molecules (up to 24 atoms) at 5 different levels of fidelity, furnishing the energy, dipole moment and HOMO/LUMO.

Keywords: .materials screening, computational materials, machine learning, multi-fidelity, graph convolutional network, semi-supervised learning

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Authors: Iftekhar Hassan, Sayedil Morsalin, Easir A Khan

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Accidents involving fire occur frequently in recent times and their causes showing a great deal of variety which require intervention methods and risk assessment strategies are unique in each case. On September 4, 2020, a fire and explosion occurred in a confined space caused by a methane gas leak from an underground pipeline in Baitus Salat Jame mosque during Night (Esha) prayer in Narayanganj District, Bangladesh that killed 34 people. In this research, this incident is simulated using Fire Dynamics Simulator (FDS) software to analyze and understand the nature of the accident and associated consequences. FDS is an advanced computational fluid dynamics (CFD) system of fire-driven fluid flow which solves numerically a large eddy simulation form of the Navier–Stokes’s equations for simulation of the fire and smoke spread and prediction of thermal radiation, toxic substances concentrations and other relevant parameters of fire. This study focuses on understanding the nature of the fire and consequence evaluation due to thermal radiation caused by vapor cloud explosion. An evacuation modeling was constructed to visualize the effect of evacuation time and fractional effective dose (FED) for different types of agents. The results were presented by 3D animation, sliced pictures and graphical representation to understand fire hazards caused by thermal radiation or smoke due to vapor cloud explosion. This study will help to design and develop appropriate respond strategy for preventing similar accidents.

Keywords: consequence modeling, fire and explosion, fire dynamics simulation (FDS), thermal radiation

Procedia PDF Downloads 226

Authors: Scott M. Black, Craig Maclean, Pauline Hall Barrientos, Konstantinos Ritos, Asimina Kazakidi

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Aortic aneurysms and dissections are leading causes of death in cardiovascular disease. Both inevitably lead to hemodynamic instability without surgical intervention in the form of vascular stent-graft deployment. An accurate description of the aortic geometry and blood flow in patient-specific cases is vital for treatment planning and long-term success of such grafts, as they must generate physiological branch perfusion and in-stent hemodynamics. The aim of this study was to create patient-specific computational fluid dynamics (CFD) models through a multi-modality, multi-dimensional approach with boundary condition optimization to predict branch flow rates and in-stent hemodynamics in custom stent-graft configurations. Three-dimensional (3D) thoracoabdominal aortae were reconstructed from four-dimensional flow-magnetic resonance imaging (4D Flow-MRI) and computed tomography (CT) medical images. The former employed a novel approach to generate and enhance vessel lumen contrast via through-plane velocity at discrete, user defined cardiac time steps post-hoc. To produce patient-specific boundary conditions (BCs), the aortic geometry was reduced to a one-dimensional (1D) model. Thereafter, a zero-dimensional (0D) 3-Element Windkessel model (3EWM) was coupled to each terminal branch to represent the distal vasculature. In this coupled 0D-1D model, the 3EWM parameters were optimized to yield branch flow waveforms which are representative of the 4D Flow-MRI-derived in-vivo data. Thereafter, a 0D-3D CFD model was created, utilizing the optimized 3EWM BCs and a 4D Flow-MRI-obtained inlet velocity profile. A sensitivity analysis on the effects of stent-graft configuration and BC parameters was then undertaken using multiple stent-graft configurations and a range of distal vasculature conditions. 4D Flow-MRI granted unparalleled visualization of blood flow throughout the cardiac cycle in both the pre- and postsurgical states. Segmentation and reconstruction of healthy and stented regions from retrospective 4D Flow-MRI images also generated 3D models with geometries which were successfully validated against their CT-derived counterparts. 0D-1D coupling efficiently captured branch flow and pressure waveforms, while 0D-3D models also enabled 3D flow visualization and quantification of clinically relevant hemodynamic parameters for in-stent thrombosis and graft limb occlusion. It was apparent that changes in 3EWM BC parameters had a pronounced effect on perfusion distribution and near-wall hemodynamics. Results show that the 3EWM parameters could be iteratively changed to simulate a range of graft limb diameters and distal vasculature conditions for a given stent-graft to determine the optimal configuration prior to surgery. To conclude, this study outlined a methodology to aid in the prediction post-surgical branch perfusion and in-stent hemodynamics in patient specific cases for the implementation of custom stent-grafts.

Keywords: 4D flow-MRI, computational fluid dynamics, vascular stent-grafts, windkessel

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Authors: Davide Gotti, Milan Prodanovic, Sergio Pinilla, David Muñoz-Torrero

Abstract:

Since its proposal, the Doyle-Fuller-Newman (DFN) lithium-ion battery model has gained popularity in the electrochemical field. In fact, this model provides the user with theoretical support for designing the lithium-ion battery parameters, such as the material particle or the diffusion coefficient adjustment direction. However, the model is mathematically complex as it is composed of several partial differential equations (PDEs) such as Fick’s law of diffusion, the MacInnes and Ohm’s equations, among other phenomena. Thus, to efficiently use the model in a time-domain simulation environment, the selection of the discretization technique is of a pivotal importance. There are several numerical methods available in the literature that can be used to carry out this task. In this study, a comparison between the explicit Euler, Crank-Nicolson, and Chebyshev discretization methods is proposed. These three methods are compared in terms of accuracy, stability, and computational times. Firstly, the explicit Euler discretization technique is analyzed. This method is straightforward to implement and is computationally fast. In this work, the accuracy of the method and its stability properties are shown for the electrolyte diffusion partial differential equation. Subsequently, the Crank-Nicolson method is considered. It represents a combination of the implicit and explicit Euler methods that has the advantage of being of the second order in time and is intrinsically stable, thus overcoming the disadvantages of the simpler Euler explicit method. As shown in the full paper, the Crank-Nicolson method provides accurate results when applied to the DFN model. Its stability does not depend on the integration time step, thus it is feasible for both short- and long-term tests. This last remark is particularly important as this discretization technique would allow the user to implement parameter estimation and optimization techniques such as system or genetic parameter identification methods using this model. Finally, the Chebyshev discretization technique is implemented in the DFN model. This discretization method features swift convergence properties and, as other spectral methods used to solve differential equations, achieves the same accuracy with a smaller number of discretization nodes. However, as shown in the literature, these methods are not suitable for handling sharp gradients, which are common during the first instants of the charge and discharge phases of the battery. The numerical results obtained and presented in this study aim to provide the guidelines on how to select the adequate discretization technique for the DFN model according to the type of application to be performed, highlighting the pros and cons of the three methods. Specifically, the non-eligibility of the simple Euler method for longterm tests will be presented. Afterwards, the Crank-Nicolson and the Chebyshev discretization methods will be compared in terms of accuracy and computational times under a wide range of battery operating scenarios. These include both long-term simulations for aging tests, and short- and mid-term battery charge/discharge cycles, typically relevant in battery applications like grid primary frequency and inertia control and electrical vehicle breaking and acceleration.

Keywords: Doyle-Fuller-Newman battery model, partial differential equations, discretization, numerical methods

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Authors: Akwu N. A., Naidoo Y., Salau V. F., Olofinsan K. A.

Abstract:

Grewia lasiocarpa E. Mey. ex Harv. (Malvaceae) is a Southern African medicinal plant indigenously used with other plants for birthing problems. The anti-diabetic properties of the hexane, chloroform, and methanol extracts of Grewia lasiocarpa stem bark were assessed using in vitro α-glucosidase enzyme inhibition assay. The predictive in silico drug-likeness and toxicity properties of the phytocompounds were conducted using the pKCSM, ADMElab, and SwissADME computer-aided online tools. The highest α-glucosidase percentage inhibition was observed in the hexane extract (86.76%, IC50= 0.24 mg/mL), followed by chloroform (63.08%, IC50= 4.87 mg/mL) and methanol (53.22%, IC50= 9.41 mg/mL); while acarbose, the standard anti-diabetic drug was (84.54%, IC50= 1.96 mg/mL). The α-glucosidase assay revealed that the hexane extract exhibited the strongest carbohydrate inhibiting capacity and is a better inhibitor than the standard reference drug-acarbose. The computational studies also affirm the results observed in the in vitroα-glucosidaseassay. Thus, the extracts of G. lasiocarpa may be considered a potential plant-sourced compound for treating type 2 diabetes mellitus. This is the first study on the anti-diabetic properties of Grewia lasiocarpa hexane, chloroform, and methanol extracts using in vitro and in silico models.

Keywords: grewia lasiocarpa, α-glucosidase inhibition, anti-diabetes, ADMET

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Authors: Ja-Keoung Koo, Kensuke Nakamura, Hyohun Kim, Dongwha Shin, Yeonseok Kim, Ji-Su Ahn, Byung-Woo Hong

Abstract:

The machine learning techniques based on a convolutional neural network (CNN) have been actively developed and successfully applied to a variety of image analysis tasks including reconstruction, noise reduction, resolution enhancement, segmentation, motion estimation, object recognition. The classical visual information processing that ranges from low level tasks to high level ones has been widely developed in the deep learning framework. It is generally considered as a challenging problem to derive visual interpretation from high dimensional imagery data. A CNN is a class of feed-forward artificial neural network that usually consists of deep layers the connections of which are established by a series of non-linear operations. The CNN architecture is known to be shift invariant due to its shared weights and translation invariance characteristics. However, it is often computationally intractable to optimize the network in particular with a large number of convolution layers due to a large number of unknowns to be optimized with respect to the training set that is generally required to be large enough to effectively generalize the model under consideration. It is also necessary to limit the size of convolution kernels due to the computational expense despite of the recent development of effective parallel processing machinery, which leads to the use of the constantly small size of the convolution kernels throughout the deep CNN architecture. However, it is often desired to consider different scales in the analysis of visual features at different layers in the network. Thus, we propose a CNN model where different sizes of the convolution kernels are applied at each layer based on the random projection. We apply random filters with varying sizes and associate the filter responses with scalar weights that correspond to the standard deviation of the random filters. We are allowed to use large number of random filters with the cost of one scalar unknown for each filter. The computational cost in the back-propagation procedure does not increase with the larger size of the filters even though the additional computational cost is required in the computation of convolution in the feed-forward procedure. The use of random kernels with varying sizes allows to effectively analyze image features at multiple scales leading to a better generalization. The robustness and effectiveness of the proposed CNN based on random kernels are demonstrated by numerical experiments where the quantitative comparison of the well-known CNN architectures and our models that simply replace the convolution kernels with the random filters is performed. The experimental results indicate that our model achieves better performance with less number of unknown weights. The proposed algorithm has a high potential in the application of a variety of visual tasks based on the CNN framework. Acknowledgement—This work was supported by the MISP (Ministry of Science and ICT), Korea, under the National Program for Excellence in SW (20170001000011001) supervised by IITP, and NRF-2014R1A2A1A11051941, NRF2017R1A2B4006023.

Keywords: deep learning, convolutional neural network, random kernel, random projection, dimensionality reduction, object recognition

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Authors: Sidique Gawusu, Xiaobing Zhang

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Turbulence models play a significant role in all computational fluid dynamics based modelling approaches. There is, however, no general turbulence model suitable for all flow scenarios. Therefore, a successful numerical modelling approach is only achievable if a more appropriate closure model is used. This paper evaluates different turbulence models in numerical modelling of oil-water flow within the Eulerian-Eulerian approach. A comparison among the obtained numerical results and published benchmark data showed reasonable agreement. The domain was meshed using structured mesh, and grid test was performed to ascertain grid independence. The evaluation of the models was made through analysis of velocity and pressure profiles across the domain. The models were tested for their suitability to accurately obtain a scalable and precise numerical experience. As a result, it is found that all the models except Standard-ω provide comparable results. The study also revealed new insights on flow in porous media, specifically oil reservoirs.

Keywords: turbulence modelling, simulation, multi-phase flows, water-flooding, heavy oil

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Authors: A. Mostafa

Abstract:

This paper presents a numerical study on determination of ballistic limit velocity (V₅₀) of stainless steel 304 (SS 304) used in manufacturing security screens. The simulated ballistic impact tests were conducted on clamped sheets with different thicknesses using ABAQUS/Explicit nonlinear finite element (FE) package. The ballistic limit velocity was determined using three approaches, namely: numerical tests based on material properties, FE calculated residual velocities and FE calculated residual energies. Johnson-Cook plasticity and failure criterion were utilized to simulate the dynamic behaviour of the SS 304 under various strain rates, while the well-known Lambert-Jonas equation was used for the data regression for the residual velocity and energy model. Good agreement between the investigated numerical methods was achieved. Additionally, the dependence of the ballistic limit velocity on the sheet thickness was observed. The proposed approaches present viable and cost-effective assessment methods of the ballistic performance of SS 304, which will support the development of robust security screen systems.

Keywords: ballistic velocity, stainless steel, numerical approaches, security screen

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Authors: Sandeep Mehmi, Harsh Verma, A. L. Sangal

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Ever since the idea of using computing services as commodity that can be delivered like other utilities e.g. electric and telephone has been floated, the scientific fraternity has diverted their research towards a new area called utility computing. New paradigms like cluster computing and grid computing came into existence while edging closer to utility computing. With the advent of internet the demand of anytime, anywhere access of the resources that could be provisioned dynamically as a service, gave rise to the next generation computing paradigm known as cloud computing. Today, cloud computing has become one of the most aggressively growing computer paradigm, resulting in growing rate of applications in area of IT outsourcing. Besides catering the computational and storage demands, cloud computing has economically benefitted almost all the fields, education, research, entertainment, medical, banking, military operations, weather forecasting, business and finance to name a few. Smart grid is another discipline that direly needs to be benefitted from the cloud computing advantages. Smart grid system is a new technology that has revolutionized the power sector by automating the transmission and distribution system and integration of smart devices. Cloud based smart grid can fulfill the storage requirement of unstructured and uncorrelated data generated by smart sensors as well as computational needs for self-healing, load balancing and demand response features. But, security issues such as confidentiality, integrity, availability, accountability and privacy need to be resolved for the development of smart grid cloud. In recent years, a number of intrusion prevention techniques have been proposed in the cloud, but hackers/intruders still manage to bypass the security of the cloud. Therefore, precise intrusion detection systems need to be developed in order to secure the critical information infrastructure like smart grid cloud. Considering the success of artificial neural networks in building robust intrusion detection, this research proposes an artificial neural network based model for detecting attacks in smart grid cloud.

Keywords: artificial neural networks, cloud computing, intrusion detection systems, security issues, smart grid

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Authors: Mohamed Ayoub

Abstract:

We perform computational investigation using density functional theory, B3LYP with aug-cc-pVTZ basis set followed by natural bond orbital analysis (NBO), which provides best single “natural Lewis structure” (NLS) representation of chosen wavefunction (Ψ) with natural resonance theory (NRT) to provide an analysis of molecular electron density in terms of resonance structures (RS) and weights (w). We selected for the study a wide range of gas phase dimers (B…HA), with hydrogen bond dissociation energies (ΔEB…H) that span more than two orders of magnitude. We demonstrate that charge transfer from a donor Lewis-type NBO (nB:) to an acceptor non-Lewis-type NBO (σHA*) is the primary cause for H-bonding not classical electrostatic (dipole-dipole or ionic). We provide a variety of structure, and spectroscopic descriptors to support the conclusion, such as IR frequency shift (ΔνHA), H-bond penetration distance (ΔRB..H), bond order (bB..H), charge-transfer (CTB→HA) and the corresponding donor-acceptor stabilization energy (ΔE(2)).

Keywords: natural bond orbital, hydrogen bonding, electron donor, electron acceptor

Procedia PDF Downloads 439