Search results for: computational musicology

Authors: Boda Sreenivas, Lyathakula Ravindranath, Kanugula Srishailam, Byru Venkatram Reddy

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Extensive research into the optimized structure and molecular properties of 3-Flouro-2-methylbenzoicacid(FMB), 3-Chloro-2-methoxybenzoicacid (CMB), and 3-Bromo-2-methylbenzoicacid (BMB) was carried out using FT-IR, FT-Raman and UV-Visible spectra, as well as theoretically using the DFT approach with B3LYPfunctional in conjunction with 6-311++G(d,p) basis set. The optimized structure was determined by evaluating torsional scans about free rotation bonds. Structure parameters, harmonic vibrational frequencies, potential energy distribution(PED), and infrared and Raman intensities were computed. The computational results from the DFT approach, such asFT-IR, FT-Raman, and UV-Visible spectra, were compared with the experimental results and found good agreement. Observed and calculated frequencies agreed with an rms error of 8.42, 6.60, and 6.95 cm-1 for FMB, CMB, and BMB, respectively. Unambiguous vibrational assignments were made for all fundamentals using PED and eigenvectors. The electronic HOMO-LUMO, H-bonding, and strong conjugative interactions across different molecular entities are discussed using experimental and simulated Ultraviolet-Visible spectra. The title molecules' molecular properties such as dipole moment, mean polarizability, and first-order hyperpolarizability, were calculated to study their non-linear optical (NLO) behavior. The chemical reactivity descriptors and mapped electrostatic surface potential (MESP) were also evaluated. Natural bond orbital (NBO) analysis was used to examine the stability of molecules resulting from hyperconjugative interactions and charge delocalization.

Keywords: ftir/raman spectra, DFT, NLO, homo-lumo, NBO, halogenated benzoic acids

Procedia PDF Downloads 54

Authors: Richard L. Summers

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The advanced computational analysis of biological systems is becoming increasingly dependent upon an understanding of the information-theoretic structure of the materials, energy and interactive processes that comprise those systems. The stability and survival of these living systems are fundamentally contingent upon their ability to acquire and process the meaning of information concerning the physical state of its biological continuum (biocontinuum). The drive for adaptive system reconciliation of a divergence from steady-state within this biocontinuum can be described by an information metric-based formulation of the process for actionable knowledge acquisition that incorporates the axiomatic inference of Kullback-Leibler information minimization driven by survival replicator dynamics. If the mathematical expression of this process is the Lagrangian integrand for any change within the biocontinuum then it can also be considered as an action functional for the living system. In the direct method of Lyapunov, such a summarizing mathematical formulation of global system behavior based on the driving forces of energy currents and constraints within the system can serve as a platform for the analysis of stability. As the system evolves in time in response to biocontinuum perturbations, the summarizing function then conveys information about its overall stability. This stability information portends survival and therefore has absolute existential meaning for the living system. The first derivative of the Lyapunov energy information function will have a negative trajectory toward a system's steady state if the driving force is dissipating. By contrast, system instability leading to system dissolution will have a positive trajectory. The direction and magnitude of the vector for the trajectory then serves as a quantifiable signature of the meaning associated with the living system’s stability information, homeostasis and survival potential.

Keywords: meaning, information, Lyapunov, living systems

Procedia PDF Downloads 116

Authors: Palash Kumar Mollick, Leire Olazar, Laura Santamaria, Pablo Comendador, Gartzen Lopez, Martin Olazar

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Average calorific value of a mixure of waste plastic is approximately 38 MJ/kg. Present work aims to extract maximum possible energy from a mixure of waste plastic using a DC thermal plasma in a spouted bed reactor. Plasma pyrolysis and steam reforming process has shown a potential to generate hydrogen from plastic with much below of legal limit of producing dioxins and furans as the carcinogenic gases. A spouted bed pyrolysis rector can continuously process plastic beads to produce organic volatiles, which later react with steam in presence of catalyst to results in syngas. lasma being the fourth state of matter, can carry high impact electrons to favour the activation energy of any chemical reactions. Computational Fluid Dynamic (CFD) simulation using COMSOL Multiphysics software has been performed to evaluate performance of a plasma spouted bed reactor in producing contamination free hydrogen as a green energy from waste plastic beads. The simulation results will showcase a design of a plasma spouted bed reactor for converting plastic waste into green hydrogen in a single step process. The high temperature hydrodynamics of spouted bed with plastic beads and the corresponding temperature distribution inside the reaction chamber will be critically examined for it’s near future installation of demonstration plant.

Keywords: green hydrogen, plastic waste, synthetic gas, pyrolysis, steam reforming, spouted bed, reactor design, plasma, dc palsma, cfd simulation

Procedia PDF Downloads 78

Authors: Oluibukun G. Ajayi, Joseph O. Odumosu, Oladimeji T. Babafemi, Azeez Z. Opeyemi, Asaleye O. Samuel

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The need for the complete automation of every procedure of surveying and most especially, its engineering applications cannot be overemphasized due to the many demerits of the conventional manual or analogue approach. This paper presents the summarized details of the development of a Route Information Management (RIM) software. The software, codenamed ‘AutoROUTE’, was encoded using Microsoft visual studio-visual basic package, and it offers complete automation of the computational procedures and plan production involved in route surveying. It was experimented using a route survey data (longitudinal profile and cross sections) of a 2.7 km road which stretches from Dama to Lunko village in Minna, Niger State, acquired with the aid of a Hi-Target DGPS receiver. The developed software (AutoROUTE) is capable of computing the various simple curve parameters, horizontal curve, and vertical curve, and it can also plot road alignment, longitudinal profile, and cross-section with a capability to store this on the SQL incorporated into the Microsoft visual basic software. The plotted plans with AutoROUTE were compared with the plans produced with the conventional AutoCAD Civil 3D software, and AutoROUTE proved to be more user-friendly and accurate because it plots in three decimal places whereas AutoCAD plots in two decimal places. Also, it was discovered that AutoROUTE software is faster in plotting and the stages involved is less cumbersome compared to AutoCAD Civil 3D software.

Keywords: automated systems, cross sections, curves, engineering construction, longitudinal profile, route surveying

Procedia PDF Downloads 114

Authors: Mohammad Fereidoonnezhad, Seán Leen, Stephen Nash, Patrick McGarry

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From the perspective of research innovation, the tidal energy industry is still in its early stages. While a very small number of turbines have progressed to utility-scale deployment, blade breakage is commonly reported due to the enormous hydrodynamic loading applied to devices. The aim of this study is the development of computer simulation technologies for the design of next-generation fibre-reinforced composite tidal turbines. This will require significant technical advances in the areas of tidal turbine testing and multi-scale computational modelling. The complex turbine blade profiles are designed to incorporate non-linear distributions of airfoil sections to optimize power output and self-starting capability while reducing power fluctuations. A number of candidate blade geometries are investigated, ranging from spiral geometries to parabolic geometries, with blades arranged in both cylindrical and spherical configurations on a vertical axis turbine. A combined blade element theory (BET-start-up model) is developed in MATLAB to perform computationally efficient parametric design optimisation for a range of turbine blade geometries. Finite element models are developed to identify optimal fibre-reinforced composite designs to increase blade strength and fatigue life. Advanced fluid-structure-interaction models are also carried out to compute blade deflections following design optimisation.

Keywords: tidal turbine, composite materials, fluid-structure-interaction, start-up capability

Procedia PDF Downloads 98

Authors: Javier Varillas, Jorge Alcalá

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We investigate dislocation avalanche phenomena in face-centered cubic (FCC) and body-centered cubic (BCC) crystals using massive, large-scale molecular dynamics (MD) simulations. The analysis is focused on the intermittent development of dense dislocation arrangements subjected to uniaxial tensile straining under displacement control. We employ a novel computational scheme that allows us to inject an entangled dislocation structure in periodic MD domains. We assess the emission of plastic bursts (or dislocation avalanches) in terms of the sharp stress drops detected in the stress-strain curve. The plastic activity corresponds to the sporadic operation of specific dislocation glide processes exhibiting quiescent periods between successive avalanche events. We find that the plastic intermittences in our simulations do not overlap in time under sufficiently low strain rates as dissipation operates faster than driving, where the dense dislocation networks evolve through the emission of dislocation avalanche events whose carried slip adheres to self-organized power-law distributions. These findings enable the extension of the slip distributions obtained from strict displacement-controlled micropillar compression experiments towards smaller values of slip size. Our results furnish further understanding upon the development of entangled dislocation networks in metal plasticity, including specific mechanisms of dislocation propagation and annihilation, along with the evolution of specific dislocation populations through dislocation density analyses.

Keywords: dislocations, intermittent plasticity, molecular dynamics, slip distributions

Procedia PDF Downloads 116

Authors: Maher Aburrous, Adel Khelifi, Manar Abu Talib

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Transactions performed by financial institutions on daily basis require XML encryption on large scale. Encrypting large volume of message fully will result both performance and resource issues. In this paper a novel approach is presented for securing financial XML transactions using classification data mining (DM) algorithms. Our strategy defines the complete process of classifying XML transactions by using set of classification algorithms, classified XML documents processed at later stage using element-wise encryption. Classification algorithms were used to identify the XML transaction rules and factors in order to classify the message content fetching important elements within. We have implemented four classification algorithms to fetch the importance level value within each XML document. Classified content is processed using element-wise encryption for selected parts with "High", "Medium" or “Low” importance level values. Element-wise encryption is performed using AES symmetric encryption algorithm and proposed modified algorithm for AES to overcome the problem of computational overhead, in which substitute byte, shift row will remain as in the original AES while mix column operation is replaced by 128 permutation operation followed by add round key operation. An implementation has been conducted using data set fetched from e-banking service to present system functionality and efficiency. Results from our implementation showed a clear improvement in processing time encrypting XML documents.

Keywords: XML transaction, encryption, Advanced Encryption Standard (AES), XML classification, e-banking security, fuzzy classification, cryptography, intelligent encryption

Procedia PDF Downloads 387

Authors: Ang Chia Hong, Julian Khoo Xubin, Burra Venkata Durga Kumar

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Distributed systems offer many benefits to the healthcare industry. From big data analysis to business intelligence, the increased computational power and efficiency from distributed systems serve as an invaluable resource in the healthcare sector to utilize. However, as the usage of these distributed systems increases, many issues arise. The main focus of this paper will be on security issues. Many security issues stem from distributed systems in the healthcare industry, particularly information security. The data of people is especially sensitive in the healthcare industry. If important information gets leaked (Eg. IC, credit card number, address, etc.), a person’s identity, financial status, and safety might get compromised. This results in the responsible organization losing a lot of money in compensating these people and even more resources expended trying to fix the fault. Therefore, a framework for a blockchain-based healthcare data management system for healthcare was proposed. In this framework, the usage of a blockchain network is explored to store the encryption key of the patient’s data. As for the actual data, it is encrypted and its encrypted data, called ciphertext, is stored in a cloud storage platform. Furthermore, there are some issues that have to be emphasized and tackled for future improvements, such as a multi-user scheme that could be proposed, authentication issues that have to be tackled or migrating the backend processes into the blockchain network. Due to the nature of blockchain technology, the data will be tamper-proof, and its read-only function can only be accessed by authorized users such as doctors and nurses. This guarantees the confidentiality and immutability of the patient’s data.

Keywords: distributed, healthcare, efficiency, security, blockchain, confidentiality and immutability

Procedia PDF Downloads 160

Authors: Luiz Carlos Wrobel, Matjaz Hribersek, Jure Marn, Jurij Iljaz

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Dynamic thermography has been clinically proven to be a valuable diagnostic technique for skin tumor detection as well as for other medical applications such as breast cancer diagnostics, diagnostics of vascular diseases, fever screening, dermatological and other applications. Thermography for medical screening can be done in two different ways, observing the temperature response under steady-state conditions (passive or static thermography), and by inducing thermal stresses by cooling or heating the observed tissue and measuring the thermal response during the recovery phase (active or dynamic thermography). The numerical modelling of heat transfer phenomena in biological tissue during dynamic thermography can aid the technique by improving process parameters or by estimating unknown tissue parameters based on measured data. This paper presents a nonlinear numerical model of multilayer skin tissue containing a skin tumor, together with the thermoregulation response of the tissue during the cooling-rewarming processes of dynamic thermography. The model is based on the Pennes bioheat equation and solved numerically by using a subdomain boundary element method which treats the problem as axisymmetric. The paper includes computational tests and numerical results for Clark II and Clark IV tumors, comparing the models using constant and temperature-dependent thermophysical properties, which showed noticeable differences and highlighted the importance of using a local thermoregulation model.

Keywords: boundary element method, dynamic thermography, static thermography, skin tumor diagnostic

Procedia PDF Downloads 82

Authors: Zonglin Yang, Tatsuya Akiyama, Kerry S. Williamson, Michael J. Franklin, Thiruvarangan Ramaraj

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Pseudomonas aeruginosa is an opportunistic pathogen that forms surface-associated microbial communities (biofilms) on artificial implant devices and on human tissue. Biofilm infections are difficult to treat with antibiotics, in part, because the bacteria in biofilms are physiologically heterogeneous. One measure of biological heterogeneity in a population of cells is to quantify the cellular concentrations of ribosomes, which can be probed with fluorescently labeled nucleic acids. The fluorescent signal intensity following fluorescence in situ hybridization (FISH) analysis correlates to the cellular level of ribosomes. The goals here are to provide computationally and statistically robust approaches to automatically quantify cellular heterogeneity in biofilms from a large library of epifluorescent microscopy FISH images. In this work, the initial steps were developed toward these goals by developing an automated biofilm detection approach for use with FISH images. The approach allows rapid identification of biofilm regions from FISH images that are counterstained with fluorescent dyes. This methodology provides advances over other computational methods, allowing subtraction of spurious signals and non-biological fluorescent substrata. This method will be a robust and user-friendly approach which will enable users to semi-automatically detect biofilm boundaries and extract intensity values from fluorescent images for quantitative analysis of biofilm heterogeneity.

Keywords: image informatics, Pseudomonas aeruginosa, biofilm, FISH, computer vision, data visualization

Procedia PDF Downloads 116

Authors: Raoul Ouambo Tobou, Alexis Kuitche, Marcel Edoun

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The FWM (Finite Window Method) is a new numerical meshfree technique for solving problems defined either in terms of PDEs (Partial Differential Equation) or by a set of conservation/equilibrium laws. The principle behind the FWM is that in such problem each element of the concerned domain is interacting with its neighbors and will always try to adapt to keep in equilibrium with respect to those neighbors. This leads to a very simple and robust problem solving scheme, well suited for transfer problems. In this work, we have applied the FWM to an unsteady scalar convection-diffusion equation. Despite its simplicity, it is well known that convection-diffusion problems can be challenging to be solved numerically, especially when convection is highly dominant. This has led researchers to set the scalar convection-diffusion equation as a benchmark one used to analyze and derive the required conditions or artifacts needed to numerically solve problems where convection and diffusion occur simultaneously. We have shown here that the standard FWM can be used to solve convection-diffusion equations in a robust manner as no adjustments (Upwinding or Artificial Diffusion addition) were required to obtain good results even for high Peclet numbers and coarse space and time steps. A comparison was performed between the FWM scheme and both a first order implicit Finite Volume Scheme (Upwind scheme) and a third order implicit Finite Volume Scheme (QUICK Scheme). The results of the comparison was that for equal space and time grid spacing, the FWM yields a much better precision than the used Finite Volume schemes, all having similar computational cost and conditioning number.

Keywords: Finite Window Method, Convection-Diffusion, Numerical Technique, Convergence

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Authors: Filippo Ranalli, Forest Flager, Martin Fischer

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This paper presents a ground structure method to optimize the topology and discrete member sizing of steel frame structures in order to minimize total installed cost, including material, fabrication and erection components. The proposed method improves upon existing cost-based ground structure methods by incorporating constructability considerations well as satisfying both strength and serviceability constraints. The architecture for the method is a bi-level Multidisciplinary Feasible (MDF) architecture in which the discrete member sizing optimization is nested within the topology optimization process. For each structural topology generated, the sizing optimization process seek to find a set of discrete member sizes that result in the lowest total installed cost while satisfying strength (member utilization) and serviceability (node deflection and story drift) criteria. To accurately assess cost, the connection details for the structure are generated automatically using accurate site-specific cost information obtained directly from fabricators and erectors. Member continuity rules are also applied to each node in the structure to improve constructability. The proposed optimization method is benchmarked against conventional weight-based ground structure optimization methods resulting in an average cost savings of up to 30% with comparable computational efficiency.

Keywords: cost-based structural optimization, cost-based topology and sizing, optimization, steel frame ground structure optimization, multidisciplinary optimization of steel structures

Procedia PDF Downloads 321

Authors: Ying-Ming Su

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Fujian earthen building which was known as a classic for ecological buildings was listed on the world heritage in 2008 (UNESCO) in China. Its design strategy can be applied to modern architecture planning and design. This study chose two different cases (Round Atrium: Er-Yi Building, Double Round Atrium: Zhen-Chen Building) of earthen building in Fu-Jian to compare the ventilation effects of different atrium forms. We adopt field measurements and computational fluid dynamics (CFD) simulation of temperature, humidity, and wind environment to identify the relationship between external environment and atrium about comfort and to confirm the relationship about atrium H/W (height/width). Results indicate that, through the atrium convection effect, it makes the natural wind guides to each space surrounded and keeps indoor comfort. It illustrates that the smaller the ratio of the H/W which is the relationship between the height and the width of an atrium is, the greater the wind speed generated within the street valley. Moreover, the wind speed is very close to the reference wind speed. This field measurement verifies that the value of H/W has great influence of solar radiation heat and sunshine shadows. The ventilation efficiency is: Er-Yi Building (H/W =0.2778) > Zhen-Chen Building (H/W=0.3670). Comparing the cases with the same shape but with different H/W, through the different size patios, airflow revolves in the atriums and can be brought into each interior space. The atrium settings meet the need of building ventilation, and can adjust the humidity and temperature within the buildings. It also creates good ventilation effect.

Keywords: traditional folk houses, atrium, tulou, ventilation, building microclimate

Procedia PDF Downloads 453

Authors: Revanth Rallapalli

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Manually dispensing powders can be difficult as it requires gradually pouring and checking the amount on the scale to be dispensed. Current systems are manual and non-continuous in nature and are user-dependent and difficult to control powder dispensation. Recurrent dosing of powdered medicines in precise amounts quickly and accurately has been an all-time challenge. Various new powder dispensing mechanisms are being designed to overcome these challenges. A battery-operated screw conveyor mechanism is being innovated to overcome the above problems faced. These inventions are numerically evaluated at the concept development level by employing Computational Fluid Dynamics (CFD) of gas-solids multiphase flow systems. CFD has been very helpful in the development of such devices saving time and money by reducing the number of prototypes and testing. This paper describes a simulation of powder dispensation from the trocar’s end by considering the powder as secondary flow in the air, is simulated by using the technique called Dense Discrete Phase Model incorporated with Kinetic Theory of Granular Flow (DDPM-KTGF). By considering the volume fraction of powder as 50%, the transportation of powder from the inlet side to the trocar’s end side is done by rotation of the screw conveyor. The performance is calculated for a 1-sec time frame in an unsteady computation manner. This methodology will help designers in developing design concepts to improve the dispensation and the effective area within a quick turnaround time frame.

Keywords: multiphase flow, screw conveyor, transient, dense discrete phase model (DDPM), kinetic theory of granular flow (KTGF)

Procedia PDF Downloads 127

Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

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Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

Procedia PDF Downloads 1290

Authors: Cristina Maria Ribeiro Martins Pereira Caridade, Ana Rita Ferreira Morais

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The use of computational tools has become essential in the context of interactive learning, especially in engineering education. In the medical industry, teaching medical image processing techniques is a crucial part of training biomedical engineers, as it has integrated applications with healthcare facilities and hospitals. The aim of this article is to present a teaching-learning simulation tool developed in MATLAB using a graphical user interface for medical image fusion that explores different image fusion methodologies and processes in combination with image pre-processing techniques. The application uses different algorithms and medical fusion techniques in real time, allowing you to view original images and fusion images, compare processed and original images, adjust parameters, and save images. The tool proposed in an innovative teaching and learning environment consists of a dynamic and motivating teaching simulation for biomedical engineering students to acquire knowledge about medical image fusion techniques and necessary skills for the training of biomedical engineers. In conclusion, the developed simulation tool provides real-time visualization of the original and fusion images and the possibility to test, evaluate and progress the student’s knowledge about the fusion of medical images. It also facilitates the exploration of medical imaging applications, specifically image fusion, which is critical in the medical industry. Teachers and students can make adjustments and/or create new functions, making the simulation environment adaptable to new techniques and methodologies.

Keywords: image fusion, image processing, teaching-learning simulation tool, biomedical engineering education

Procedia PDF Downloads 97

Authors: João Paulo Pascon

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In this work, a mixed 3D finite element formulation is proposed in order to analyze thermoviscoplastic materials under large strain levels and ductile damage. To this end, a tetrahedral element of linear order is employed, considering a thermoviscoplastic constitutive law together with the neo-Hookean hyperelastic relationship and a nonlocal Gurson`s porous plasticity theory The material model is capable of reproducing finite deformations, elastoplastic behavior, void growth, nucleation and coalescence, thermal effects such as plastic work heating and conductivity, strain hardening and strain-rate dependence. The nonlocal character is introduced by means of a nonlocal parameter applied to the Laplacian of the porosity field. The element degrees of freedom are the nodal values of the deformed position, the temperature and the nonlocal porosity field. The internal variables are updated at the Gauss points according to the yield criterion and the evolution laws, including the yield stress of matrix, the equivalent plastic strain, the local porosity and the plastic components of the Cauchy-Green stretch tensor. Two problems involving 3D specimens and ductile damage are numerically analyzed with the developed computational code: the necking problem and a notched sample. The effect of the nonlocal parameter and the mesh refinement is investigated in detail. Results indicate the need of a proper nonlocal parameter. In addition, the numerical formulation can predict ductile fracture, based on the evolution of the fully damaged zone.

Keywords: mixed finite element, large strains, ductile damage, thermoviscoplasticity

Procedia PDF Downloads 69

Authors: Jean Berger, Nassirou Lo, Martin Noel

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Perfectly suited for natural or man-made emergency and disaster management situations such as flood, earthquakes, tornadoes, or tsunami, multi-target search path planning for a team of rescue agents is known to be computationally hard, and most techniques developed so far come short to successfully estimate optimality gap. A novel mixed-integer linear programming (MIP) formulation is proposed to optimally solve the multi-target multi-agent discrete search and rescue (SAR) path planning problem. Aimed at maximizing cumulative probability of successful target detection, it captures anticipated feedback information associated with possible observation outcomes resulting from projected path execution, while modeling agent discrete actions over all possible moving directions. Problem modeling further takes advantage of network representation to encompass decision variables, expedite compact constraint specification, and lead to substantial problem-solving speed-up. The proposed MIP approach uses CPLEX optimization machinery, efficiently computing near-optimal solutions for practical size problems, while giving a robust upper bound obtained from Lagrangean integrality constraint relaxation. Should eventually a target be positively detected during plan execution, a new problem instance would simply be reformulated from the current state, and then solved over the next decision cycle. A computational experiment shows the feasibility and the value of the proposed approach.

Keywords: search path planning, search and rescue, multi-agent, mixed-integer linear programming, optimization

Procedia PDF Downloads 349

Authors: Wajid Rehman, Sirajul Haq, Bakhtiar Muhammad, Syed Fahad Hassan, Amin Badshah, Muhammad Waseem, Fazal Rahim, Obaid-Ur-Rahman Abid, Farzana Latif Ansari, Umer Rashid

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Five novel triorganotin (IV) compounds have been synthesized and characterized. The tin atom is penta-coordinated to assume trigonal-bipyramidal geometry. Using in silico derived parameters; the objective of our study is to design and synthesize promiscuous antibacterials potent enough to combat resistance. Among various synthesized organotin (IV) complexes, compound 5 was found as potent antibacterial agent against various bacterial strains. Further lead optimization of drug-like properties was evaluated through in silico predictions. Data mining and computational analysis were utilized to derive compound promiscuity phenomenon to avoid drug attrition rate in designing antibacterials. Xanthine oxidase and human glucose- 6-phosphatase were found as only true positive off-target hits by ChEMBL database and others utilizing similarity ensemble approach. Propensity towards a-3 receptor, human macrophage migration factor and thiazolidinedione were found as false positive off targets with E-value 1/4> 10^-4 for compound 1, 3, and 4. Further, displaying positive drug-drug interaction of compound 1 as uricosuric was validated by all databases and docked protein targets with sequence similarity and compositional matrix alignment via BLAST software. Promiscuity of the compound 5 was further confirmed by in silico binding to different antibacterial targets.

Keywords: antibacterial activity, drug promiscuity, ADMET prediction, metallo-pharmaceutical, antimicrobial resistance

Procedia PDF Downloads 480

Authors: M. Magrini, D. Moroni, G. Palazzese, G. Pieri, D. Azzarelli, A. Spada, L. Fanucci, O. Salvetti

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Railway crossings are complex entities whose optimal management cannot be addressed unless with the help of an intelligent transportation system integrating information both on train and vehicular flows. In this paper, we propose an integrated system named SIMPLE (Railway Safety and Infrastructure for Mobility applied at level crossings) that, while providing unparalleled safety in railway level crossings, collects data on rail and road traffic and provides value-added services to citizens and commuters. Such services include for example alerts, via variable message signs to drivers and suggestions for alternative routes, towards a more sustainable, eco-friendly and efficient urban mobility. To achieve these goals, SIMPLE is organized as a System of Systems (SoS), with a modular architecture whose components range from specially-designed radar sensors for obstacle detection to smart ETSI M2M-compliant camera networks for urban traffic monitoring. Computational unit for performing forecast according to adaptive models of train and vehicular traffic are also included. The proposed system has been tested and validated during an extensive trial held in the mid-sized Italian town of Montecatini, a paradigmatic case where the rail network is inextricably linked with the fabric of the city. Results of the tests are reported and discussed.

Keywords: Intelligent Transportation Systems (ITS), railway, railroad crossing, smart camera networks, radar obstacle detection, real-time traffic optimization, IoT, ETSI M2M, transport safety

Procedia PDF Downloads 480

Authors: Igor P. Maximkin, Arkady A. Yukhimchuk, Victor V. Baluev, Igor L. Malkov, Rafael K. Musyaev, Damir T. Sitdikov, Alexey V. Buchirin, Vasily V. Tikhonov

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Minimization of tritium diffusion leakage when developing devices handling tritium-containing media is key problems whose solution will at least allow essential enhancement of radiation safety and minimization of diffusion losses of expensive tritium. One of the ways to solve this problem is to use Al₂O₃ high-strength non-porous ceramics as a structural material of the bed body. This alumina ceramics offers high strength characteristics, but its main advantages are low hydrogen permeability (as against the used structural material) and high dielectric properties. The latter enables direct induction heating of an hydride-forming metal without essential heating of the pressure and containment vessel. The use of alumina ceramics and induction heating allows: - essential reduction of tritium extraction time; - several orders reduction of tritium diffusion leakage; - more complete extraction of tritium from metal hydrides due to its higher heating up to melting in the event of final disposal of the device. The paper presents computational and experimental results for the tritium bed designed to absorb 6 liters of tritium. Titanium was used as hydrogen isotope sorbent. Results of hydrogen realize kinetic from hydride-forming metal, strength and cyclic service life tests are reported. Recommendations are also provided for the practical use of the given bed type.

Keywords: aluminum oxide ceramic, hydrogen pressure, hydrogen isotope storage, titanium hydride

Procedia PDF Downloads 382

Authors: Didem Venus Yildiz, Murat Hocaoglu, Murat Dursun, Taner Akkan

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The shoulder joint is a more complex structure than the hip or knee joints. In addition to the overall complexity of the shoulder joint, two different factors influence the insufficient outcome of shoulder replacement: the shoulder prosthesis design is far from fully developed and it is difficult to place these shoulder prosthesis due to shoulder anatomy. The glenohumeral joint is the most complex joint of the human shoulder. There are various treatments for shoulder failures such as total shoulder arthroplasty, reverse total shoulder arthroplasty. Due to its reverse design than normal shoulder anatomy, reverse total shoulder arthroplasty has different physiological and biomechanical properties. Post-operative achievement of this arthroplasty is depend on improved design of reverse total shoulder prosthesis. Designation achievement can be increased by several biomechanical and computational analysis. In this study, data of human both shoulders with right side fracture was collected by 3D Computer Tomography (CT) machine in dicom format. This data transferred to 3D medical image processing software (Mimics Materilise, Leuven, Belgium) to reconstruct patient’s left and right shoulders’ bones geometry. Provided 3D geometry model of the fractured shoulder was used to constitute of reverse total shoulder prosthesis by 3-matic software. Finite element (FE) analysis was conducted for comparison of intact shoulder and prosthetic shoulder in terms of stress distribution and displacements. Body weight physiological reaction force of 800 N loads was applied. Resultant values of FE analysis was compared for both shoulders. The analysis of the performance of the reverse shoulder prosthesis could enhance the knowledge of the prosthetic design.

Keywords: reverse shoulder prosthesis, biomechanics, finite element analysis, 3D printing

Procedia PDF Downloads 139

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

Procedia PDF Downloads 355

Authors: Rajkumar Ghosh

Abstract:

The study presents an overview of the many uses and approaches for estimating out-of-sequence thrust movement in earthquake mitigation. The study investigates how knowing and forecasting thrust movement during seismic occurrences might assist to effective earthquake mitigation measures. The review begins by discussing out-of-sequence thrust movement and its importance in earthquake mitigation strategies. It explores how typical techniques of estimating thrust movement may not capture the full complexity of seismic occurrences and emphasizes the benefits of include out-of-sequence data in the analysis. A thorough review of existing research and studies on out-of-sequence thrust movement estimates for earthquake mitigation. The study demonstrates how to estimate out-of-sequence thrust movement using multiple data sources such as GPS measurements, satellite imagery, and seismic recordings. The study also examines the use of out-of-sequence thrust movement estimates in earthquake mitigation measures. It investigates how precise calculation of thrust movement may help improve structural design, analyse infrastructure risk, and develop early warning systems. The potential advantages of using out-of-sequence data in these applications to improve the efficiency of earthquake mitigation techniques. The difficulties and limits of estimating out-of-sequence thrust movement for earthquake mitigation. It addresses data quality difficulties, modelling uncertainties, and computational complications. To address these obstacles and increase the accuracy and reliability of out-of-sequence thrust movement estimates, the authors recommend topics for additional study and improvement. The study is a helpful resource for seismic monitoring and earthquake risk assessment researchers, engineers, and policymakers, supporting innovations in earthquake mitigation measures based on a better knowledge of thrust movement dynamics.

Keywords: earthquake mitigation, out-of-sequence thrust, satellite imagery, seismic recordings, GPS measurements

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Authors: Samaneh Farokhirad, Fatemeh Ahmadpoor

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Biological membranes are constantly in contact with various filamentous soft nanostructures that either reside on their surface or are being transported between the cell and its environment. In particular, viral infections are determined by the interaction of viruses (such as filovirus) with cell membranes, membrane protein organization (such as cytoskeletal proteins and actin filament bundles) has been proposed to influence the mechanical properties of lipid membranes, and the adhesion of filamentous nanoparticles influence their delivery yield into target cells or tissues. The goal of this research is to integrate the rapidly increasing but still fragmented experimental observations on the adhesion and self-assembly of nanofilaments (including filoviruses, actin filaments, as well as natural and synthetic nanofilaments) on cell membranes into a general, rigorous, and unified knowledge framework. The global outbreak of the coronavirus disease in 2020, which has persisted for over three years, highlights the crucial role that nanofilamentbased delivery systems play in human health. This work will unravel the role of a unique property of all cell membranes, namely flexoelectricity, and the significance of nanofilaments’ flexibility in the adhesion and self-assembly of nanofilaments on cell membranes. This will be achieved utilizing a set of continuum mechanics, statistical mechanics, and molecular dynamics and Monte Carlo simulations. The findings will help address the societal needs to understand biophysical principles that govern the attachment of filoviruses and flexible nanofilaments onto the living cells and provide guidance on the development of nanofilament-based vaccines for a range of diseases, including infectious diseases and cancer.

Keywords: virus nanofilaments, cell mechanics, computational biophysics, statistical mechanics

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Jeries J. Abou-Hanna

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Several techniques exist for determining stress-intensity factors in linear elastic fracture mechanics analysis. These techniques are based on analytical, numerical, and empirical approaches that have been well documented in literature and engineering handbooks. However, not all techniques share the same merit. In addition to overly-conservative results, the numerical methods that require extensive computational effort, and those requiring copious user parameters hinder practicing engineers from efficiently evaluating stress-intensity factors. This paper investigates the prospects of reducing the complexity and required variables to determine stress-intensity factors through the utilization of the stress gradient and a weighting function. The heart of this work resides in the understanding that fracture emanating from stress concentration locations cannot be explained by a single maximum stress value approach, but requires use of a critical volume in which the crack exists. In order to understand the effectiveness of this technique, this study investigated components of different notch geometry and varying levels of stress gradients. Two forms of weighting functions were employed to determine stress-intensity factors and results were compared to analytical exact methods. The results indicated that the “exponential” weighting function was superior to the “absolute” weighting function. An error band +/- 10% was met for cases ranging from a steep stress gradient in a sharp v-notch to the less severe stress transitions of a large circular notch. The incorporation of the proposed method has shown to be a worthwhile consideration.

Keywords: fracture mechanics, finite element method, stress intensity factor, stress gradient

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Authors: Lina Wu, Ye Li, Jia Liu

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We are interested in solving Liouville-type problems to explore constancy properties for maps or differential forms on Riemannian manifolds. Geometric structures on manifolds, the existence of constancy properties for maps or differential forms, and energy growth for maps or differential forms are intertwined. In this article, we concentrate on discovery of solutions to Liouville-type problems where manifolds are Euclidean spaces (i.e. flat Riemannian manifolds) and maps become real-valued functions. Liouville-type results of vanishing properties for functions are obtained. The original work in our research findings is to extend the q-energy for a function from finite in L^q space to infinite in non-L^q space by applying p-balanced technique where q = p = 2. Calculation skills such as Hölder's Inequality and Tests for Series have been used to evaluate limits and integrations for function energy. Calculation ideas and computational techniques for solving Liouville-type problems shown in this article, which are utilized in Euclidean spaces, can be universalized as a successful algorithm, which works for both maps and differential forms on Riemannian manifolds. This innovative algorithm has a far-reaching impact on research work of solving Liouville-type problems in the general settings involved with infinite energy. The p-balanced technique in this algorithm provides a clue to success on the road of q-energy extension from finite to infinite.

Keywords: differential forms, holder inequality, Liouville-type problems, p-balanced growth, p-harmonic maps, q-energy growth, tests for series

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Authors: Mouhamadou Diop, Mohamed I. Hassan

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Molten metallic flow in metallurgical plant is highly turbulent and presents a complex coupling with heat transfer, phase transfer, chemical reaction, momentum transport, etc. Molten silicon flow has significant effect in directional solidification of multicrystalline silicon by affecting the temperature field and the emerging crystallization interface as well as the transport of species and impurities during casting process. Owing to the complexity and limits of reliable measuring techniques, computational models of fluid flow are useful tools to study and quantify these problems. The overall objective of this study is to investigate the potential of a traveling magnetic field for an efficient operating control of the molten metal flow. A multidimensional numerical model will be developed for the calculations of Lorentz force, molten metal flow, and the related phenomenon. The numerical model is implemented in a laboratory-scale silicon crystallization furnace. This study presents the potential of traveling magnetic field approach for an efficient operating control of the molten flow. A numerical model will be used to study the effects of magnetic force applied on the molten flow, and their interdependencies. In this paper, coupled and decoupled, steady and unsteady models of molten flow and crystallization interface will be compared. This study will allow us to retrieve the optimal traveling magnetic field parameter range for crystallization furnaces and the optimal numerical simulations strategy for industrial application.

Keywords: multidimensional, numerical simulation, solidification, multicrystalline, traveling magnetic field

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Authors: Alia Alghosoun, Ashraf Osman, Mohammed Seaid

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A coupled two-layer finite volume/finite element method was proposed for solving dam-break flow problem over deformable beds. The governing equations consist of the well-balanced two-layer shallow water equations for the water flow and a linear elastic model for the bed deformations. Deformations in the topography can be caused by a brutal localized force or simply by a class of sliding displacements on the bathymetry. This deformation in the bed is a source of perturbations, on the water surface generating water waves which propagate with different amplitudes and frequencies. Coupling conditions at the interface are also investigated in the current study and two mesh procedure is proposed for the transfer of information through the interface. In the present work a new procedure is implemented at the soil-water interface using the finite element and two-layer finite volume meshes with a conservative distribution of the forces at their intersections. The finite element method employs quadratic elements in an unstructured triangular mesh and the finite volume method uses the Rusanove to reconstruct the numerical fluxes. The numerical coupled method is highly efficient, accurate, well balanced, and it can handle complex geometries as well as rapidly varying flows. Numerical results are presented for several test examples of dam-break flows over deformable beds. Mesh convergence study is performed for both methods, the overall model provides new insight into the problems at minimal computational cost.

Keywords: dam-break flows, deformable beds, finite element method, finite volume method, hybrid techniques, linear elasticity, shallow water equations

Procedia PDF Downloads 153