Search results for: computational physics

Authors: Claudia Martínez-Araneda, Mariella Gutiérrez, Pedro Gómez, Diego Maldonado, Alejandra Segura, Christian Vidal-Castro

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The purpose of this document is to showcase the preliminary work in developing an EduChatbot-type tool and measuring the effects of its use aimed at providing effective feedback to students in programming courses. This bot, hereinafter referred to as tutorBot+, was constructed based on chatGPT and is tasked with assisting and delivering timely positive feedback to students in the field of computer science at the Universidad Católica de Concepción. The proposed working method consists of four stages: (1) Immersion in the domain of Large Language Models (LLMs), (2) Development of the tutorBot+ prototype and integration, (3) Experiment design, and (4) Intervention. The first stage involves a literature review on the use of artificial intelligence in education and the evaluation of intelligent tutors, as well as research on types of feedback for learning and the domain of chatGPT. The second stage encompasses the development of tutorBot+, and the final stage involves a quasi-experimental study with students from the Programming and Database labs, where the learning outcome involves the development of computational thinking skills, enabling the use and measurement of the tool's effects. The preliminary results of this work are promising, as a functional chatBot prototype has been developed in both conversational and non-conversational versions integrated into an open-source online judge and programming contest platform system. There is also an exploration of the possibility of generating a custom model based on a pre-trained one tailored to the domain of programming. This includes the integration of the created tool and the design of the experiment to measure its utility.

Keywords: assessment, chatGPT, learning strategies, LLMs, timely feedback

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Authors: Abdolhamid Anazadehsayed, Jamal Naser

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An integrated computational fluid dynamics model is developed for a combined simulation of Plateau borders, films, and transitional areas between the film and the Plateau borders to reduce the simplifications and shortcomings of available models for foam drainage in micro-scale. Additionally, the counter-flow related to the Marangoni effect in the transitional area is investigated. The results of this combined model show the contribution of the films, the exterior Plateau borders, and Marangoni flow in the drainage process more accurately since the inter-influence of foam's elements is included in this study. The exterior Plateau borders flow rate can be four times larger than the interior ones. The exterior bubbles can be more prominent in the drainage process in cases where the number of the exterior Plateau borders increases due to the geometry of container. The ratio of the Marangoni counter-flow to the Plateau border flow increases drastically with an increase in the mobility of air-liquid interface. However, the exterior bubbles follow the same trend with much less intensity since typically, the flow is less dependent on the interface of air-liquid in the exterior bubbles. Moreover, the Marangoni counter-flow in a near-wall transition area is less important than an internal one. The influence of air-liquid interface mobility on the average velocity of interior foams is attained with more accuracy with more realistic boundary condition. Then it has been compared with other numerical and analytical results. The contribution of films in the drainage is significant for the mobile foams as the velocity of flow in the film has the same order of magnitude as the velocity in the Plateau border. Nevertheless, for foams with rigid interfaces, film's contribution in foam drainage is insignificant, particularly for the films near the wall of the container.

Keywords: foam, plateau border, film, Marangoni, CFD, bubble

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Authors: Kamyar Maleki Bagherabadi, Torstein Aarseth Bø, Truls Flatberg, Olve Mo

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Hydrogen fuel cells and batteries are one of the promising solutions aligned with carbon emission reduction goals for the marine sector. However, the higher installation and operation costs of hydrogen-based systems compared to conventional diesel gensets raise questions about the appropriate hydrogen tank size, energy, and fuel consumption estimations. Ship designers need methodologies and tools to calculate energy and fuel consumption for different component sizes to facilitate decision-making regarding feasibility and performance for retrofits and design cases. The aim of this work is to compare three alternative modeling approaches for the estimation of energy and fuel consumption with various hydrogen tank sizes, battery capacities, and load-sharing strategies. A fishery vessel is selected as an example, using logged load demand data over a year of operations. The modeled power system consists of a PEM fuel cell, a diesel genset, and a battery. The methodologies used are: first, an energy-based model; second, considering load variations during the time domain with a rule-based Power Management System (PMS); and third, a load variations model and dynamic PMS strategy based on optimization with perfect foresight. The errors and potentials of the methods are discussed, and design sensitivity studies for this case are conducted. The results show that the energy-based method can estimate fuel and energy consumption with acceptable accuracy. However, models that consider time variation of the load provide more realistic estimations of energy and fuel consumption regarding hydrogen tank and battery size, still within low computational time.

Keywords: fuel cell, battery, hydrogen, hybrid power system, power management system

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Authors: Benedictus Asriparusa

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In the area of the oil industry, there is accompanied by associated natural gas. The thing shows that a large amount of energy is being wasted mostly in the developing countries by contributing to the global warming process. This research represents an overview of methods in Minas area employed by these researchers in PT. Chevron Pacific Indonesia to determine ways of measuring and reducing gas flaring and its emission drastically. It provides an approximation includes analytical studies, numerical studies, modeling, computer simulations, etc. Flaring system is the controlled burning of natural gas in the course of routine oil and gas production operations. This burning occurs at the end of a flare stack or boom. The combustion process will release emissions of greenhouse gases such as NO2, CO2, SO2, etc. This condition will affect the air and environment around the industrial area. Therefore, we need a simulation to create the pattern of the dissemination of pollutant. This research paper has being made to see trends in gas flaring model and current developments to predict dominant variable which gives impact to dissemination of pollutant. Fluent models used to simulate the distribution of pollutant gas coming out of the stack. While WRF model output is used to overcome the limitations of the analysis of meteorological data and atmospheric conditions in the study area. This study condition focused on transition season in 2012 at Minas area. The goal of the simulation is looking for the exact time which is most influence towards dissemination of pollutants. The most influence factor divided into two main subjects. It is the quickest wind and the slowest wind. According to the simulation results, it can be seen that quickest wind moves to horizontal way and slowest wind moves to vertical way.

Keywords: flaring system, fluent model, dissemination of pollutant, transition season

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Authors: Siddharatha Sharma

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With the advent of technology and machines, the role of biometrics in society is taking an important place for secured living. Security issues are the major concern in today’s world and continue to grow in intensity and complexity. Biometrics based recognition, which involves precise measurement of the characteristics of living beings, is not a new method. Fingerprints are being used for several years by law enforcement and forensic agencies to identify the culprits and apprehend them. Biometrics is based on four basic principles i.e. (i) uniqueness, (ii) accuracy, (iii) permanency and (iv) peculiarity. In today’s world fingerprints are the most popular and unique biometrics method claiming a social benefit in the government sponsored programs. A remarkable example of the same is UIDAI (Unique Identification Authority of India) in India. In case of fingerprint biometrics the matching accuracy is very high. It has been observed empirically that even the identical twins also do not have similar prints. With the passage of time there has been an immense progress in the techniques of sensing computational speed, operating environment and the storage capabilities and it has become more user convenient. Only a small fraction of the population may be unsuitable for automatic identification because of genetic factors, aging, environmental or occupational reasons for example workers who have cuts and bruises on their hands which keep fingerprints changing. Fingerprints are limited to human beings only because of the presence of volar skin with corrugated ridges which are unique to this species. Fingerprint biometrics has proved to be a high level authentication system for identification of the human beings. Though it has limitations, for example it may be inefficient and ineffective if ridges of finger(s) or palm are moist authentication becomes difficult. This paper would focus on uniqueness of fingerprints to the human beings in comparison to other living beings and review the advancement in emerging technologies and their limitations.

Keywords: fingerprinting, biometrics, human beings, authentication

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Authors: Amir Zeb, Shailima Rampogu, Minky Son, Ayoung Baek, Sang H. Yoon, Keun W. Lee

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Neurotoxic insults activate calpain, which in turn produces truncated p25 from p35. p25 forms hyperactivated Cdk5/p25 complex, and thereby induces severe neuropathological aberrations including hyperphosphorylated tau, neuroinflammation, apoptosis, and neuronal death. Inhibition of Cdk5/p25 complex alleviates aberrant phosphorylation of tau to mitigate AD pathology. PHA-793887 and Roscovitine have been investigated as selective inhibitors of Cdk5/p25 with IC50 values 5nM and 160nM, respectively, but their mechanistic studies remain unknown. Herein, computational simulations have explored the binding mode and interaction mechanism of PHA-793887 and Roscovitine with Cdk5/p25. Docking results suggested that PHA-793887 and Rsocovitine have occupied the ATP-binding site of Cdk5 and obtained highest docking (GOLD) score of 66.54 and 84.03, respectively. Furthermore, molecular dynamics (MD) simulation demonstrated that PHA-793887 and Roscovitine established stable RMSD of 1.09 Å and 1.48 Å with Cdk5/p25, respectively. Profiling of polar interactions suggested that each inhibitor formed hydrogen bonds (H-bond) with catalytic residues of Cdk5 and could remain stable throughout the molecular dynamics simulation. Additionally, binding free energy calculation by molecular mechanics/Poisson–Boltzmann surface area (MM/PBSA) suggested that PHA-793887 and Roscovitine had lowest binding free energies of -150.05 kJ/mol and -113.14 kJ/mol, respectively with Cdk5/p25. Free energy decomposition demonstrated that polar energy by H-bond between the Glu81 of Cdk5 and PHA-793887 is the essential factor to make PHA-793887 highly selective towards Cdk5/p25. Overall, this study provided substantial evidences to explore mechanistic interactions of the selective inhibitors of Cdk5/p25 and could be used as fundamental considerations in the development of structure-based selective inhibitors of Cdk5/p25.

Keywords: Cdk5/p25 inhibition, molecular modeling of Cdk5/p25, PHA-793887 and roscovitine, selective inhibition of Cdk5/p25

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Authors: Pamita Awasthi, Kirna, Shilpa Dogra, Manu Vatsal, Ritu Barthwal

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Doxorubicin, also known as adriamycin, is an anthracycline class of drug used in cancer chemotherapy. It is used in the treatment of non-Hodgkin’s lymphoma, multiple myeloma, acute leukemias, breast cancer, lung cancer, endometrium cancer and ovary cancers. It functions via intercalating DNA and ultimately killing cancer cells. The major side effects of doxorubicin are hair loss, myelosuppression, nausea & vomiting, oesophagitis, diarrhoea, heart damage and liver dysfunction. The minor modifications in the structure of compound exhibit large variation in the biological activity, has prompted us to carry out the synthesis of sulfonamide derivatives. Sulfonamide is an important feature with broad spectrum of biological activity such as antiviral, antifungal, diuretics, anti-inflammatory, antibacterial and anticancer activities. Structure of the synthesized compound N-(1-methyl-2-oxo-2-N-methyl anilino-ethyl)benzene sulfonamide confirmed by proton nuclear magnetic resonance (1H NMR),13C NMR, Mass and FTIR spectroscopic tools to assure the position of all protons and hence stereochemistry of the molecule. Further we have reported the binding potential of synthesized sulfonamide analogues in comparison to doxorubicin drug using Auto Dock 4.2 software. Computational binding energy (B.E.) and inhibitory constant (Ki) has been evaluated for the synthesized compound in comparison of doxorubicin against Poly (dA-dT).Poly (dA-dT) and Poly (dG-dC).Poly (dG-dC) sequences. The in vitro cytotoxic study against human breast cancer cell lines confirms the better anticancer activity of the synthesized compound over currently in use anticancer drug doxorubicin. The IC50 value of the synthesized compound is 7.12 µM where as for doxorubicin is 7.2 µ.

Keywords: Doxorubicin, auto dock, in silco, in vitro

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Authors: Muhammad Mehran Arshad Khan, Chengliang Wang, Zou Minhui, Danyal Badar Soomro

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Security of the smart home in terms of behavior activity pattern recognition is a totally dissimilar and unique issue as compared to the security issues of other scenarios. Sensor devices (low capacity and high capacity) interact and negotiate each other by detecting the daily behavior activity of individuals to execute common tasks. Once a device (e.g., surveillance camera, smart phone and light detection sensor etc.) is compromised, an adversary can then get access to a specific device and can damage daily behavior activity by altering the data and commands. In this scenario, a group of common instruction processes may get involved to generate deadlock. Therefore, an effective suitable security solution is required for smart home architecture. This paper proposes seamless distributed Scheme which fortifies low computational wireless devices for secure communication. Proposed scheme is based on lightweight key-session process to upheld cryptic-link for trajectory by recognizing of individual’s behavior activities pattern. Every device and service provider unit (low capacity sensors (LCS) and high capacity sensors (HCS)) uses an authentication token and originates a secure trajectory connection in network. Analysis of experiments is revealed that proposed scheme strengthens the devices against device seizure attack by recognizing daily behavior activities, minimum utilization memory space of LCS and avoids network from deadlock. Additionally, the results of a comparison with other schemes indicate that scheme manages efficiency in term of computation and communication.

Keywords: authentication, key-session, security, wireless sensors

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Authors: Irene Capecchi, Tommaso Borghini, Iacopo Bernetti

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One of the most common pieces of equipment still used today for pruning, felling, and processing trees is the chainsaw in forestry. However, chainsaw use highlights dangers and one of the highest rates of accidents in both professional and non-professional work. Felling is proportionally the most dangerous phase, both in severity and frequency, because of the risk of being hit by the plant the operator wants to cut down. To avoid this, a correct sequence of chainsaw cuts must be taught concerning the different conditions of the tree. Virtual reality (VR) makes it possible to virtually simulate chainsaw use without danger of injury. The limitations of the existing applications are as follow. The existing platforms are not symmetrical collaborative because the trainee is only in virtual reality, and the trainer can only see the virtual environment on a laptop or PC, and this results in an inefficient teacher-learner relationship. Therefore, most applications only involve the use of a virtual chainsaw, and the trainee thus cannot feel the real weight and inertia of a real chainsaw. Finally, existing applications simulate only a few cases of tree felling. The objectives of this research were to implement and test a symmetrical collaborative training application based on VR and mixed reality (MR) with the overlap between real and virtual chainsaws in MR. The research and training platform was developed for the Meta quest 2 head-mounted display. The research and training platform application is based on the Unity 3D engine, and Present Platform Interaction SDK (PPI-SDK) developed by Meta. PPI-SDK avoids the use of controllers and enables hand tracking and MR. With the combination of these two technologies, it was possible to overlay a virtual chainsaw with a real chainsaw in MR and synchronize their movements in VR. This ensures that the user feels the weight of the actual chainsaw, tightens the muscles, and performs the appropriate movements during the test allowing the user to learn the correct body posture. The chainsaw works only if the right sequence of cuts is made to felling the tree. Contact detection is done by Unity's physics system, which allows the interaction of objects that simulate real-world behavior. Each cut of the chainsaw is defined by a so-called collider, and the felling of the tree can only occur if the colliders are activated in the right order simulating a safe technique felling. In this way, the user can learn how to use the chainsaw safely. The system is also multiplayer, so the student and the instructor can experience VR together in a symmetrical and collaborative way. The platform simulates the following tree-felling situations with safe techniques: cutting the tree tilted forward, cutting the medium-sized tree tilted backward, cutting the large tree tilted backward, sectioning the trunk on the ground, and cutting branches. The application is being evaluated on a sample of university students through a special questionnaire. The results are expected to test both the increase in learning compared to a theoretical lecture and the immersive and telepresence of the platform.

Keywords: chainsaw, collaborative symmetric virtual reality, mixed reality, operator training

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Authors: Sumera, Sanila Amber, Fatima Javed Mirza, Amjad Ali, Saadia Zahid

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Glioblastoma multiforme (GBM) is a widely spread and fatal primary brain tumor with an increased risk of relapse in spite of aggressive treatment. The current procedures for GBM diagnosis include invasive procedures i.e. resection or biopsy, to acquire tumor mass. Implementation of negligibly invasive tests as a potential diagnostic technique and biofluid-based monitoring of GBM stresses on discovering biomarkers in CSF and blood. Therefore, we performed a comprehensive in silico analysis to identify potential circulating biomarkers for GBM. Initially, six gene and protein databases were utilized to mine brain-specific proteins. The resulting proteins were filtered using a channel of five tools to predict the secretory proteins. Subsequently, the expression profile of the secreted proteins was verified in the brain and blood using two databases. Additional verification of the resulting proteins was done using Plasma Proteome Database (PPD) to confirm their presence in blood. The final set of proteins was searched in literature for their relationship with GBM, keeping a special emphasis on secretome proteome. 2145 proteins were firstly mined as brain-specific, out of which 69 proteins were identified as secretory in nature. Verification of expression profile in brain and blood eliminated 58 proteins from the 69 proteins, providing a final list of 11 proteins. Further verification of these 11 proteins further eliminated 2 proteins, giving a final set of nine secretory proteins i.e. OPCML, NPTX1, LGI1, CNTN2, LY6H, SLIT1, CREG2, GDF1 and SERPINI1. Out of these 9 proteins, 7 were found to be linked to GBM, whereas 2 proteins are not investigated in GBM so far. We propose that these secretory proteins can serve as potential circulating biomarker signatures of GBM and will facilitate the development of minimally invasive diagnostic methods and novel therapeutic interventions for GBM.

Keywords: glioblastoma multiforme, secretory proteins, brain secretome, biomarkers

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Authors: Syed Asif Hassan, Syed Atif Hassan

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Multidrug-resistant Tuberculosis (MDR-TB) is an infection caused by the resistant strains of Mycobacterium tuberculosis that do not respond either to isoniazid or rifampicin, which are the most important anti-TB drugs. The increase in the occurrence of a drug-resistance strain of MTB calls for an intensive search of novel target-based therapeutics. In this context LprG (Rv1411c) a lipoprotein from MTB plays a pivotal role in the immune evasion of Mtb leading to survival and propagation of the bacterium within the host cell. Therefore, a machine learning method will be developed for generating a computational model that could predict for a potential anti LprG activity of the novel antituberculosis compound. The present study will utilize dataset from PubChem database maintained by National Center for Biotechnology Information (NCBI). The dataset involves compounds screened against MTB were categorized as active and inactive based upon PubChem activity score. PowerMV, a molecular descriptor generator, and visualization tool will be used to generate the 2D molecular descriptors for the actives and inactive compounds present in the dataset. The 2D molecular descriptors generated from PowerMV will be used as features. We feed these features into three different classifiers, namely, random forest, a deep neural network, and a recurring neural network, to build separate predictive models and choosing the best performing model based on the accuracy of predicting novel antituberculosis compound with an anti LprG activity. Additionally, the efficacy of predicted active compounds will be screened using SMARTS filter to choose molecule with drug-like features.

Keywords: antituberculosis drug, classifier, machine learning, molecular descriptors, prediction

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Authors: João F. A. Martos, Felipe J. Costa, Sergio N. P. Laiton, Bruno C. Lima, Israel S. Rêgo, Paulo P. G. Toro

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Nowadays, the scramjet is a topic that has attracted the attention of several scientific communities (USA, Australia, Germany, France, Japan, India, China, Russia), that are investing in this in this type of propulsion system due its interest to facilitate access to space and reach hypersonic speed, who have invested in this type of propulsion due to the interest in facilitating access to space. The Brazilian hypersonic scramjet aerospace vehicle 14-X B is a technological demonstrator of a hypersonic airbreathing propulsion system based on the supersonic combustion (scramjet) intended to be tested in flight into the Earth's atmosphere at 30 km altitude and Mach number 7. The 14-X B has been designed at the Prof. Henry T. Nagamatsu Laboratory of Aerothermodynamics and Hypersonics of the Institute for Advanced Studies (IEAv) in Brazil. The IEAv Hypersonic Shock Tunnel, named T3, is a ground-test facility able to reproduce the flight conditions as the Mach number as well as pressure and temperature in the test section close to those encountered during the test flight of the vehicle 14-X B into design conditions. A 1-m long stainless steel 14-X B model was experimentally investigated at T3 Hypersonic Shock Tunnel, for freestream Mach number 7. Static pressure measurements along the lower surface of the 14-X B model, along with high-speed schlieren photographs taken from the 5.5° leading edge and the 14.5° deflection compression ramp, provided experimental data that were compared to the analytical-theoretical solutions and the computational fluid dynamics (CFD) simulations. The results show a good qualitative agreement, and in consequence demonstrating the importance of these methods in the project of the 14-X B hypersonic aerospace vehicle.

Keywords: 14-X, CFD, hypersonic, hypersonic shock tunnel, scramjet

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Authors: Rafael Muñoz, Juan Melchor, Alicia Valera, Laura Peralta, Guillermo Rus

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A torsional piezoelectric ultrasonic transducer design is proposed to measure shear moduli in soft tissue with direct access availability, using shear wave elastography technique. The measurement of shear moduli of tissues is a challenging problem, mainly derived from a) the difficulty of isolating a pure shear wave, given the interference of multiple waves of different types (P, S, even guided) emitted by the transducers and reflected in geometric boundaries, and b) the highly attenuating nature of soft tissular materials. An immediate application, overcoming these drawbacks, is the measurement of changes in cervix stiffness to estimate the gestational age at delivery. The design has been optimized using a finite element model (FEM) and a semi-analytical estimator of the probability of detection (POD) to determine a suitable geometry, materials and generated waves. The technique is based on the time of flight measurement between emitter and receiver, to infer shear wave velocity. Current research is centered in prototype testing and validation. The geometric optimization of the transducer was able to annihilate the compressional wave emission, generating a quite pure shear torsional wave. Currently, mechanical and electromagnetic coupling between emitter and receiver signals are being the research focus. Conclusions: the design overcomes the main described problems. The almost pure shear torsional wave along with the short time of flight avoids the possibility of multiple wave interference. This short propagation distance reduce the effect of attenuation, and allow the emission of very low energies assuring a good biological security for human use.

Keywords: cervix ripening, preterm birth, shear modulus, shear wave elastography, soft tissue, torsional wave

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Authors: Mohammed Islam, Jungyong Wang, Dong Cheol Seo

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The Smoothed Particle Hydrodynamics (SPH) method is a novel, meshless, and Lagrangian technique based numerical method that has shown promises to accurately predict the hydrodynamics of water and structure interactions in violent flow conditions. The main goal of this study is to build confidence on the versatility of the Smoothed Particle Hydrodynamics (SPH) based tool, to use it as a complementary tool to the physical model testing capabilities and support research need for the performance evaluation of ships and offshore platforms exposed to an extreme and harsh environment. In the current endeavor, an open-sourced SPH-based tool was used and validated for modeling and predictions of the hydrodynamic interactions of a 6-DOF ship and bergy bits. The study involved the modeling of a modern generic drillship and simplified bergy bits in floating and towing scenarios and in regular and irregular wave conditions. The predictions were validated using the model-scale measurements on a moored ship towed at multiple oblique angles approaching a floating bergy bit in waves. Overall, this study results in a thorough comparison between the model scale measurements and the prediction outcomes from the SPH tool for performance and accuracy. The SPH predicted ship motions and forces were primarily within ±5% of the measurements. The velocity and pressure distribution and wave characteristics over the free surface depicts realistic interactions of the wave, ship, and the bergy bit. This work identifies and presents several challenges in preparing the input file, particularly while defining the mass properties of complex geometry, the computational requirements, and the post-processing of the outcomes.

Keywords: SPH, ship and bergy bit, hydrodynamic interactions, model validation, physical model testing

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Authors: Naila Nasreen, Dianchen Lu

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This paper explores the dynamical behavior of the (2+1)-dimensional Boussinesq equation, which is a nonlinear water wave equation and is used to model wave packets in dispersive media with weak nonlinearity. This equation depicts how long wave made in shallow water propagates due to the influence of gravity. The (2+1)- dimensional Boussinesq equation combines the two-way propagation of the classical Boussinesq equation with the dependence on a second spatial variable, as that occurs in the two-dimensional Kadomstev- Petviashvili equation. This equation provides a description of head- on collision of oblique waves and it possesses some interesting properties. The governing model is discussed by the assistance of Ricatti equation mapping method, a relatively integration tool. The solutions have been extracted in different forms the solitary wave solutions as well as hyperbolic and periodic solutions. Moreover, the sensitivity analysis is demonstrated for the designed dynamical structural system’s wave profiles, where the soliton wave velocity and wave number parameters regulate the water wave singularity. In addition to being helpful for elucidating nonlinear partial differential equations, the method in use gives previously extracted solutions and extracts fresh exact solutions. Assuming the right values for the parameters, various graph in different shapes are sketched to provide information about the visual format of the earned results. This paper’s findings support the efficacy of the approach taken in enhancing nonlinear dynamical behavior. We believe this research will be of interest to a wide variety of engineers that work with engineering models. Findings show the effectiveness simplicity, and generalizability of the chosen computational approach, even when applied to complicated systems in a variety of fields, especially in ocean engineering.

Keywords: (2+1)-dimensional Boussinesq equation, solitary wave solutions, Ricatti equation mapping approach, nonlinear phenomena

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Authors: Pranab Kumar Das

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Vulnerability assessment of buildings with irregularity in the vertical direction has been carried out in this study. The constructions of vertically irregular buildings are increasing in the context of fast urbanization in the developing countries including India. During two reconnaissance based survey performed after Nepal earthquake 2015 and Imphal (India) earthquake 2016, it has been observed that so many structures are damaged due to the vertically irregular configuration. These irregular buildings are necessary to perform safely during seismic excitation. Therefore, it is very urgent demand to point out the actual vulnerability of the irregular structure. So that remedial measures can be taken for protecting those structures during natural hazard as like earthquake. This assessment will be very helpful for India and as well as for the other developing countries. A sufficient number of research has been contributed to the vulnerability of plan asymmetric buildings. In the field of vertically irregular buildings, the effort has not been forwarded much to find out their vulnerability during an earthquake. Irregularity in vertical direction may be caused due to irregular distribution of mass, stiffness and geometrically irregular configuration. Detailed analysis of such structures, particularly non-linear/ push over analysis for performance based design seems to be challenging one. The present paper considered a number of models of irregular structures. Building models made of both reinforced concrete and brick masonry are considered for the sake of generality. The analyses are performed with both help of finite element method and computational method.The study, as a whole, may help to arrive at a reasonably good estimate, insight for fundamental and other natural periods of such vertically irregular structures. The ductility demand, storey drift, and seismic response study help to identify the location of critical stress concentration. Summarily, this paper is a humble step for understanding the vulnerability and framing up the guidelines for vertically irregular structures.

Keywords: ductility, stress concentration, vertically irregular structure, vulnerability

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Authors: Hammam Aljabri, Hong G. Im

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Hydrogen is a promising future fuel to support the transition of the energy sector toward carbon neutrality. The direct utilization of H2 in Internal Combustion Engines (ICEs) is possible, and this technology faces mainly two challenges; high NOx emissions and severe knocking at mid to high loads. In this study, we numerically investigated the potential of H2 combustion in a truck-size engine operated in SI mode. To mitigate the knocking nature of H2 combustion, we have focused on studying the effects of three primary parameters; the compression ratio (CR), the air-fuel ratio, and the spark time. The baseline case was set using a CR of 16.5 and an equivalence ratio of 0.35. In simulations, the auto-ignition tendency was evaluated based on the maximum pressure rise rate and the local pressure fluctuations at the monitoring points set along the wall of the combustion chamber. To mitigate the auto-ignition tendency while enabling a wider range of engine operation, the effect of lowering the compression ratio was assessed. The results indicate that by lowering the compression ratio from 16.5:1 to 12.5:1, an indicated thermal efficiency of 47.5% can be achieved. Aiming to restrain the auto-ignition while maintaining good efficiency, a reduction in the equivalence ratio was examined under different compression ratios. The result indicates that higher compression ratios will require lower equivalence ratios, and due to practical limitations, a lower equivalence ratio of 0.25 was set as the limit. Using a compression ratio of 13.5 combined with an equivalence ratio of 0.3 resulted in an indicated thermal efficiency of 48.6%, that is, at a fixed spark time. It is found that under such lean conditions, the incomplete combustion losses and exhaust losses were high. Thus, advancing the spark time was assessed as a possible solution. The results demonstrated the advantages of advancing the spark time, where an indicated thermal efficiency exceeding 50% was achieved using a compression ratio of 14.5:1 and an equivalence ratio of 0.25.

Keywords: hydrogen, combustion, engine knock, SI engine

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Authors: Lalita, Niladri Sarkar, Subhasis Ghosh

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Since the discovery of high temperature superconductivity (HTSC) in cuprates, several aspects of this phenomena have fascinated physics community. The most debated one is the linear temperature dependence of normal state resistivity over wide range of temperature in violation of with Fermi liquid theory. The linear-in-T resistivity (LITR) is the indication of strongly correlated metallic, known as “strange metal”, attributed to non Fermi liquid theory (NFL). The proximity of superconductivity to LITR suggests that there may be underlying common origin. The LITR has been shown to be due to unknown dissipative phenomena, restricted by quantum mechanics and commonly known as ‘‘Planckian dissipation” , the term first coined by Zaanen and the associated inelastic scattering time τ and given by 1/τ=αkBT/ℏ, where ℏ, kB and α are reduced Planck’s constant, Boltzmann constant and a dimensionless constant of order of unity, respectively. Since the first report, experimental support for α ~ 1 is appearing in literature. There are several striking issues which remain to be resolved if we desire to find out or at least get a clue towards microscopic origin of maximal dissipation in cuprates. (i) Universality of α ~ 1, recently some doubts have been raised in some cases. (ii) So far, Planckian dissipation has been demonstrated in overdoped Cuprates, but if the proximity to quantum criticality is important, then Planckian dissipation should be observed in optimally doped and marginally underdoped cuprates. The link between Planckian dissipation and quantum criticality still remains an open problem. (iii) Validity of Planckian dissipation in all cuprates is an important issue. Here, we report reversible change in the superconducting behavior of high temperature superconductor Bi2Sr2Ca2Cu3O10+δ (Bi-2223) under dynamic doping induced by photo-excitation. Two doped Bi-223 samples, which are x = 0.16 (optimal-doped), x = 0.145 (marginal-doped) have been used for this investigation. It is realized that steady state photo-excitation converts magnetic Cu2+ ions to nonmagnetic Cu1+ ions which reduces superconducting transition temperature (Tc) by killing superfluid density. In Bi-2223, one would expect the maximum of suppression of Tc should be at charge transfer gap. We have observed suppression of Tc starts at 2eV, which is the charge transfer gap in Bi-2223. We attribute this transition due to Cu-3d9(Cu2+) to Cu-3d10(Cu+), known as d9 − d10 L transition, photoexcitation makes some Cu ions in CuO2 planes as spinless non-magnetic potential perturbation as Zn2+ does in CuO2 plane in case Zn-doped cuprates. The resistivity varies linearly with temperature with or without photo-excitation. Tc can be varied by almost by 40K be photoexcitation. Superconductivity can be destroyed completely by introducing ≈ 2% of Cu1+ ions for this range of doping. With this controlled variation of Tc and resistivity, detailed investigation has been carried out to reveal Planckian dissipation underdoped to optimally doped Bi-2223. The most important aspect of this investigation is that we could vary Tc dynamically and reversibly, so that LITR and associated Planckian dissipation can be studied over wide ranges of Tc without changing the doping chemically.

Keywords: linear resistivity, HTSC, Planckian dissipation, strange metal

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Authors: Deepshikha Shukla, C. H. Solanki, Mayank Desai

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In the last few years, it has been observed that earthquake is proving a threat to the scientist across the world. With a large number of earthquakes occurring in day to day life, the threat to life and property has increased manifolds which call for an urgent attention of all the researchers globally to carry out the research in the field of Earthquake Engineering. Any hazard related to the earthquake and seismicity is considered to be seismic hazards. The common forms of seismic hazards are Ground Shaking, Structure Damage, Structural Hazards, Liquefaction, Landslides, Tsunami to name a few. Among all the natural hazards, the most devastating and damaging is the earthquake as all other hazards are triggered only after the occurrence of an earthquake. In order to quantify and estimate the seismicity and seismic hazards, many methods and approaches have been proposed in the past few years. Such approaches are Mathematical, Conventional and Computational. Convex Set Theory, Empirical Green’s Function are some of the Mathematical Approaches whereas the Deterministic and Probabilistic Approaches are the Conventional Approach for the estimation of the seismic Hazards. Ground response and Ground Shaking of a particular area or region plays an important role in the damage caused due to the earthquake. In this paper, seismic study using Deterministic Approach and 1 D Ground Response Analysis has been carried out for Madhya Pradesh Tourism Office in Indore Region in Madhya Pradesh in Central India. Indore lies in the seismic zone III (IS: 1893, 2002) in the Seismic Zoning map of India. There are various faults and lineament in this area and Narmada Some Fault and Gavilgadh fault are the active sources of earthquake in the study area. Deepsoil v6.1.7 has been used to perform the 1 D Linear Ground Response Analysis for the study area. The Peak Ground Acceleration (PGA) of the city ranges from 0.1g to 0.56g.

Keywords: seismicity, seismic hazards, deterministic, probabilistic methods, ground response analysis

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Authors: Masahiro Suzuki, Nobuyuki Okura

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The crosswind effect on ground transportations has been extensively investigated for decades. The effect of tornado, however, has been hardly studied in spite of the fact that even heavy ground vehicles, namely, trains were overturned by tornadoes with casualties in the past. Therefore, aerodynamic effects of the tornado on the train were studied by several approaches in this study. First, an experimental facility was developed to clarify aerodynamic forces acting on a vehicle running through a tornado. Our experimental set-up consists of two apparatus. One is a tornado simulator, and the other is a moving model rig. PIV measurements showed that the tornado simulator can generate a swirling-flow field similar to those of the natural tornadoes. The flow field has the maximum tangential velocity of 7.4 m/s and the vortex core radius of 96 mm. The moving model rig makes a 1/40 scale model train of single-car/three-car unit run thorough the swirling flow with the maximum speed of 4.3 m/s. The model car has 72 pressure ports on its surface to estimate the aerodynamic forces. The experimental results show that the aerodynamic forces vary its magnitude and direction depends on the location of the vehicle in the flow field. Second, the aerodynamic forces on the train were estimated by using Rankin vortex model. The Rankin vortex model is a simple tornado model which widely used in the field of civil engineering. The estimated aerodynamic forces on the middle car were fairly good agreement with the experimental results. Effects of the vortex core radius and the path of the train on the aerodynamic forces were investigated using the Rankin vortex model. The results shows that the side and lift forces increases as the vortex core radius increases, while the yawing moment is maximum when the core radius is 0.3875 times of the car length. Third, a computational simulation was conducted to clarify the flow field around the train. The simulated results qualitatively agreed with the experimental ones.

Keywords: aerodynamic force, experimental method, tornado, train

Procedia PDF Downloads 235

Authors: Tuğçe Kiper Elibol, İbrahim Uslan, Mehmet Ali Guler, Murat Buyuk, Uğur Yolum

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According to the FAA report, 142603 bird strikes were reported for a period of 24 years, between 1990 – 2013. Bird strike with aerospace structures not only threaten the flight security but also cause financial loss and puts life in danger. The statistics show that most of the bird strikes are happening with the nose and the leading edge of the wings. Also, a substantial amount of bird strikes is absorbed by the jet engines and causes damage on blades and engine body. Crash proof designs are required to overcome the possibility of catastrophic failure of the airplane. Using computational methods for bird strike analysis during the product development phase has considerable importance in terms of cost saving. Clearly, using simulation techniques to reduce the number of reference tests can dramatically affect the total cost of an aircraft, where for bird strike often full-scale tests are considered. Therefore, development of validated numerical models is required that can replace preliminary tests and accelerate the design cycle. In this study, to verify the simulation parameters for a bird strike analysis, several different numerical options are studied for an impact case against a primitive structure. Then, a representative bird mode is generated with the verified parameters and collided against the leading edge of a training aircraft wing, where each structural member of the wing was explicitly modeled. A nonlinear explicit dynamics finite element code, LS-DYNA was used for the bird impact simulations. SPH methodology was used to model the behavior of the bird. Dynamic behavior of the wing superstructure was observed and will be used for further design optimization purposes.

Keywords: bird impact, bird strike, finite element modeling, smoothed particle hydrodynamics

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Authors: Martins Y. Otache, John J. Musa, Abayomi I. Kuti, Mustapha Mohammed

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The performance of an artificial neural network (ANN) is contingent on a host of factors, for instance, the network optimisation scheme. In view of this, the study examined the general implications of the ANN training optimisation algorithm on its forecast performance. To this end, the Bayesian regularisation (Br), Levenberg-Marquardt (LM), and the adaptive learning gradient descent: GDM (with momentum) algorithms were employed under different ANN structural configurations: (1) single-hidden layer, and (2) double-hidden layer feedforward back propagation network. Results obtained revealed generally that the gradient descent with momentum (GDM) optimisation algorithm, with its adaptive learning capability, used a relatively shorter time in both training and validation phases as compared to the Levenberg- Marquardt (LM) and Bayesian Regularisation (Br) algorithms though learning may not be consummated; i.e., in all instances considering also the prediction of extreme flow conditions for 1-day and 5-day ahead, respectively especially using the ANN model. In specific statistical terms on the average, model performance efficiency using the coefficient of efficiency (CE) statistic were Br: 98%, 94%; LM: 98 %, 95 %, and GDM: 96 %, 96% respectively for training and validation phases. However, on the basis of relative error distribution statistics (MAE, MAPE, and MSRE), GDM performed better than the others overall. Based on the findings, it is imperative to state that the adoption of ANN for real-time forecasting should employ training algorithms that do not have computational overhead like the case of LM that requires the computation of the Hessian matrix, protracted time, and sensitivity to initial conditions; to this end, Br and other forms of the gradient descent with momentum should be adopted considering overall time expenditure and quality of the forecast as well as mitigation of network overfitting. On the whole, it is recommended that evaluation should consider implications of (i) data quality and quantity and (ii) transfer functions on the overall network forecast performance.

Keywords: streamflow, neural network, optimisation, algorithm

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Authors: Ali Elshabrawy

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Cloud computing is expected to be important for e Government in near future. Governments need it for solving some of its e Government, financial, infrastructure, legacy systems and integration problems. It reduces information technology (IT) infrastructure needs and support costs, and offers on-demand infrastructure and computational power, improved collaboration capabilities, which are important for e Government projects start up and sustainability. Budget pressures will continue to drive more and more government IT to hybrid and even public clouds, and more cooperation between cloud service providers and governmental agencies are expected, Or developing governmental private, community clouds. Motivation to convince governments to use cloud computing services, will create a pressure on cloud service providers to cope with government's requirements for interoperability, security standards, open data and integration between their cloud systems There will be significant legal action arising out of governmental uses of cloud computing, and legislation addressing both IT and business needs and consumer fears and protections. Cloud computing is a considered a revolution for IT and E business in general and e commerce, e Government in particular. As governments faces increasing challenges regarding IT infrastructure required for e Government projects implementation. As a result of Lack of required financial resources allocated for e Government projects in developed and developing countries. Cloud computing can play a major role to solve some of e Government projects challenges such as, lack of financial resources, IT infrastructure, Human resources trained to manage e Government applications, interoperability, cost efficiency challenges. If we could solve some security issues related to cloud computing usage which considered critical for e Government projects. Pretty sure it’s Just a matter of time before cloud service providers will find out solutions to attract governments as major customers for their business.

Keywords: cloud computing, e-government, adoption, supply side barriers, e-government requirements, challenges

Procedia PDF Downloads 346

Authors: Hamed Reza Heshmat Mohajer, Lan Ding, Mattheos Santamouris

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One of the worst environmental dangers for people who live in cities is the Urban Heat Island (UHI) impact which is anticipated to become stronger in the coming years as a result of climate change. Accordingly, the key aim of this paper is to study the interaction between the urban configuration and mitigation strategies including increasing albedo of the urban environment (reflective material), implementation of Urban Green Infrastructure (UGI) and/or a combination thereof. To analyse the microclimate models of different urban categories in the metropolis of Sydney, this study will assess meteorological parameters using a 3D model simulation tool of computational fluid dynamics (CFD) named ENVI-met. In this study, four main parameters are taken into consideration while assessing the effectiveness of UHI mitigation strategies: ambient air temperature, wind speed/direction, and outdoor thermal comfort. Layouts with present condition simulation studies from the basic model (scenario one) are taken as the benchmark. A base model is used to calculate the relative percentage variations between each scenario. The findings showed that maximum cooling potential across different urban layouts can be decreased by 2.15 °C degrees by combining high-albedo material with flora; besides layouts with open arrangements(OT1) present a highly remarkable improvement in ambient air temperature and outdoor thermal comfort when mitigation technologies applied compare to compact counterparts. Besides all layouts present a higher intensity on the maximum ambient air temperature reduction rather than the minimum ambient air temperature. On the other hand, Scenarios associated with an increase in greeneries are anticipated to have a slight cooling effect, especially on high-rise layouts.

Keywords: sustainable urban development, urban green infrastructure, high-albedo materials, heat island effect

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Authors: Ebru Dural, M. Zulfu Asık

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Laminated glass is a kind of safety glass, which is made by 'sandwiching' two glass sheets and a polyvinyl butyral (PVB) interlayer in between them. When the glass is broken, the interlayer in between the glass sheets can stick them together. Because of this property, the hazards of sharp projectiles during natural and man-made disasters reduces. They can be widely applied in building, architecture, automotive, transport industries. Laminated glass can easily undergo large displacements even under their own weight. In order to explain their true behavior, they should be analyzed by using large deflection theory to represent nonlinear behavior. In this study, a nonlinear mathematical model is developed for the analysis of laminated glass cylindrical shell which is free in radial directions and restrained in axial directions. The results will be verified by using the results of the experiment, carried out on laminated glass cylindrical shells. The behavior of laminated composite cylindrical shell can be represented by five partial differential equations. Four of the five equations are used to represent axial displacements and radial displacements and the fifth one for the transverse deflection of the unit. Governing partial differential equations are derived by employing variational principles and minimum potential energy concept. Finite difference method is employed to solve the coupled differential equations. First, they are converted into a system of matrix equations and then iterative procedure is employed. Iterative procedure is necessary since equations are coupled. Problems occurred in getting convergent sequence generated by the employed procedure are overcome by employing variable underrelaxation factor. The procedure developed to solve the differential equations provides not only less storage but also less calculation time, which is a substantial advantage in computational mechanics problems.

Keywords: laminated glass, mathematical model, nonlinear behavior, PVB

Procedia PDF Downloads 319

Authors: Ashish Bhattarai, Bishnu Bhatta, Hem Raj Joshi, Nabin Neupane, Pankaj Yadav

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This report concerns the design, development, and analysis of the combined Darrieus and Savonius wind turbine. Vertical Axis Wind Turbines (VAWT's) are of two type's viz. Darrieus (lift type) and Savonius (drag type). The problem associated with Darrieus is the lack of self-starting while Savonius has low efficiency. There are 3 straight Darrieus blades having the cross-section of NACA(National Advisory Committee of Aeronautics) 0018 placed circumferentially and a helically twisted Savonius blade to get even torque distribution. This unique design allows the use of Savonius as a method of self-starting the wind turbine, which the Darrieus cannot achieve on its own. All the parts of the wind turbine are designed in CAD software, and simulation data were obtained via CFD(Computational Fluid Dynamics) approach. Also, the design was imported to FlashForge Finder to 3D print the wind turbine profile and finally, testing was carried out. The plastic material used for Savonius was ABS(Acrylonitrile Butadiene Styrene) and that for Darrieus was PLA(Polylactic Acid). From the data obtained experimentally, the hybrid VAWT so fabricated has been found to operate at the low cut-in speed of 3 m/s and maximum power output has been found to be 7.5537 watts at the wind speed of 6 m/s. The maximum rpm of the rotor blade is recorded to be 431 rpm(rotation per minute) at the wind velocity of 6 m/s, signifying its potentiality of wind power production. Besides, the data so obtained from both the process when analyzed through graph plots has shown the similar nature slope wise. Also, the difference between the experimental and theoretical data obtained has shown mechanical losses. The objective is to eliminate the need for external motors for self-starting purposes and study the performance of the model. The testing of the model was carried out for different wind velocities.

Keywords: VAWT, Darrieus, Savonius, helical blades, CFD, flash forge finder, ABS, PLA

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Authors: A. Clementking, C. Jothi Venkateswaran

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Mathematical and computational functionalities such as descriptive mining, optimization, and predictions are espoused to resolve natural resource planning. The water quality prediction and its attributes influence determinations are adopted optimization techniques. The water properties are tainted while merging water resource one with another. This work aimed to predict influencing water resource distribution connectivity in accordance to water quality and sediment using an innovative proposed master-slave neural network back-propagation model. The experiment results are arrived through collecting water quality attributes, computation of water quality index, design and development of neural network model to determine water quality and sediment, master–slave back propagation neural network back-propagation model to determine variations on water quality and sediment attributes between the water resources and the recommendation for connectivity. The homogeneous and parallel biochemical reactions are influences water quality and sediment while distributing water from one location to another. Therefore, an innovative master-slave neural network model [M (9:9:2)::S(9:9:2)] designed and developed to predict the attribute variations. The result of training dataset given as an input to master model and its maximum weights are assigned as an input to the slave model to predict the water quality. The developed master-slave model is predicted physicochemical attributes weight variations for 85 % to 90% of water quality as a target values.The sediment level variations also predicated from 0.01 to 0.05% of each water quality percentage. The model produced the significant variations on physiochemical attribute weights. According to the predicated experimental weight variation on training data set, effective recommendations are made to connect different resources.

Keywords: master-slave back propagation neural network model(MSBPNNM), water quality analysis, multivariate analysis, environmental mining

Procedia PDF Downloads 475

Authors: Jamerson Felipe Pereira Lima, Jeane Cecília Bezerra de Melo

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The difficulty and cost related to obtaining of protein tertiary structure information through experimental methods, such as X-ray crystallography or NMR spectroscopy, helped raising the development of computational methods to do so. An approach used in these last is prediction of tridimensional structure based in the residue chain, however, this has been proved an NP-hard problem, due to the complexity of this process, explained by the Levinthal paradox. An alternative solution is the prediction of intermediary structures, such as the secondary structure of the protein. Artificial Intelligence methods, such as Bayesian statistics, artificial neural networks (ANN), support vector machines (SVM), among others, were used to predict protein secondary structure. Due to its good results, artificial neural networks have been used as a standard method to predict protein secondary structure. Recent published methods that use this technique, in general, achieved a Q3 accuracy between 75% and 83%, whereas the theoretical accuracy limit for protein prediction is 88%. Alternatively, to achieve better results, support vector machines prediction methods have been developed. The statistical evaluation of methods that use different AI techniques, such as ANNs and SVMs, for example, is not a trivial problem, since different training sets, validation techniques, as well as other variables can influence the behavior of a prediction method. In this study, we propose a prediction method based on artificial neural networks, which is then compared with a selected SVM method. The chosen SVM protein secondary structure prediction method is the one proposed by Huang in his work Extracting Physico chemical Features to Predict Protein Secondary Structure (2013). The developed ANN method has the same training and testing process that was used by Huang to validate his method, which comprises the use of the CB513 protein data set and three-fold cross-validation, so that the comparative analysis of the results can be made comparing directly the statistical results of each method.

Keywords: artificial neural networks, protein secondary structure, protein structure prediction, support vector machines

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Authors: Amirhossein Dodankeh, Hadi Dabiryan, Saeed Hamze

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Using fabrics to reinforce composites considerably leads to improved mechanical properties, including resistance to the impact load and the energy absorption of composites. Warp-knitted spacer fabrics (WKSF) are fabrics consisting of two layers of warp-knitted fabric connected by pile yarns. These connections create a space between the layers filled by pile yarns and give the fabric a three-dimensional shape. Today because of the unique properties of spacer fabrics, they are widely used in the transportation, construction, and sports industries. Polyurethane (PU) foams are commonly used as energy absorbers, but WKSF has much better properties in moisture transfer, compressive properties, and lower heat resistance than PU foam. It seems that the use of warp-knitted spacer fabric reinforced PU foam (WKSFRF) can lead to the production and use of composite, which has better properties in terms of energy absorption from the foam, its mold formation is enhanced, and its mechanical properties have been improved. In this paper, the energy absorption efficiency (EAE) of WKSFRF under low-velocity impact is investigated experimentally. The contribution of the effect of each of the structural parameters of the WKSF on the absorption of impact energy has also been investigated. For this purpose, WKSF with different structures such as two different thicknesses, small and large mesh sizes, and position of the meshes facing each other and not facing each other were produced. Then 6 types of composite samples with different structural parameters were fabricated. The physical properties of samples like weight per unit area and fiber volume fraction of composite were measured for 3 samples of any type of composites. Low-velocity impact with an initial energy of 5 J was carried out on 3 samples of any type of composite. The output of the low-velocity impact test is acceleration-time (A-T) graph with a lot deviation point, in order to achieve the appropriate results, these points were removed using the FILTFILT function of MATLAB R2018a. Using Newtonian laws of physics force-displacement (F-D) graph was drawn from an A-T graph. We know that the amount of energy absorbed is equal to the area under the F-D curve. Determination shows the maximum energy absorption is 2.858 J which is related to the samples reinforced with fabric with large mesh, high thickness, and not facing of the meshes relative to each other. An index called energy absorption efficiency was defined, which means absorption energy of any kind of our composite divided by its fiber volume fraction. With using this index, the best EAE between the samples is 21.6 that occurs in the sample with large mesh, high thickness, and meshes facing each other. Also, the EAE of this sample is 15.6% better than the average EAE of other composite samples. Generally, the energy absorption on average has been increased 21.2% by increasing the thickness, 9.5% by increasing the size of the meshes from small to big, and 47.3% by changing the position of the meshes from facing to non-facing.

Keywords: composites, energy absorption efficiency, foam, geometrical parameters, low-velocity impact, warp-knitted spacer fabric

Procedia PDF Downloads 168

Authors: Ruqaiya Khalil, Saman Usmani, Zaheer Ul-Haq

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The accurate characterization of ligand binding affinity is indispensable for designing molecules with optimized binding affinity. Computational tools help in many directions to predict quantitative correlations between protein-ligand structure and their binding affinities. Molecular dynamics (MD) simulation is a modern state-of-the-art technique to evaluate the underlying basis of ligand-protein interactions by characterizing dynamic and energetic properties during the event. Autoimmune diseases arise from an abnormal immune response of the body against own tissues. The current regimen for the described condition is limited to immune-modulators having compromised pharmacodynamics and pharmacokinetics profiles. One of the key player mediating immunity and tolerance, thus invoking autoimmunity is Interleukin-2; a cytokine influencing the growth of T cells. Molecular dynamics simulation techniques are applied to seek insight into the inhibitory mechanisms of newly synthesized compounds that manifested immunosuppressant potentials during in silico pipeline. In addition to estimation of free energies associated with ligand binding, MD simulation yielded us a great deal of information about ligand-macromolecule interactions to evaluate the pattern of interactions and the molecular basis of inhibition. The present study is a continuum of our efforts to identify interleukin-2 inhibitors of both natural and synthetic origin. Herein, we report molecular dynamics simulation studies of Interluekin-2 complexed with different antagonists previously reported by our group. The study of protein-ligand dynamics enabled us to gain a better understanding of the contribution of different active site residues in ligand binding. The results of the study will be used as the guide to rationalize the fragment based synthesis of drug-like interleukin-2 inhibitors as immune-modulators.

Keywords: immuno-modulators, MD simulation, protein-ligand interaction, structure-based drug design

Procedia PDF Downloads 260