Search results for: computational science

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

Abstract:

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 500

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

Abstract:

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 495

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

Abstract:

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 400

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

Abstract:

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 151

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

Abstract:

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 374

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

Procedia PDF Downloads 80

Authors: Luo Jin China, Jin Fang

Abstract:

Countryside has been generally recognized and regarded as a characteristic symbol which presents in human memory for a long time. As a result of the change of times, because of it’s failure to meet the growing needs of the growing life and mental decline, the vast rural area began to decline. But their history feature image which accumulated by the ancient tradition provides people with the origins of existence on the spiritual level, such as "identity" and "belonging", makes people closer to the others in the spiritual and psychological aspects of a common experience about the past, thus the sense of a lack of culture caused by the losing of memory symbols is weakened. So, in the modernization process, how to repair its vitality and transform and planning it in a sustainable way has become a hot topics in architectural and urban planning. This paper aims to break the constraints of disciplines, from the perspective of interdiscipline, using the research methods of systems science to analyze and discuss the theories and methods of rural form factors, which based on the viewpoint of memory in psychology. So, we can find a right way to transform the Rural to give full play to the role of the countryside in the actual use and the shape of history spirits.

Keywords: rural, sustainable renovation, restoration, psychology, memory

Procedia PDF Downloads 570

Authors: Muhamamd Shahid Farooq, Maazan Zafar, Rizawana Akhtar

Abstract:

E-learning technologies are the blessings of advancements in science and technology. These facilitate the learners to get information at any place and any time by improving their self-confidence, self-efficacy and effectiveness in teaching learning process. E-learning provides an individualized learning experience for learners and remove barriers faced by students during new and creative ways of gaining information. It provides a wide range of facilities to enable the teachers and students for effective and purposeful learning. This study was conducted to explore the attitudes of university students and teachers towards e-learning working in a metropolitan university of Pakistan. The personal, institutional and technological characteristics of the teachers and students of higher education institution effect the adoption of e-learning. For this descriptive study 449 students and 35 university teachers were surveyed by using a Likert scale type questionnaire consisting of 52 statements relating to six factors "perceived usefulness, intention to adopt e-learning, ease of e-learning use, availability resources, e-learning stressors, and pressure to use e-learning". Data were analyzed by making comparisons on the basis of different demographic factors. The findings of the study show that both type of respondents have positive attitude towards e-learning. However, the male and female respondents differ in their opinion for e-learning implementation.

Keywords: e-learning, ICT, e-sources of learning, questionnaire

Procedia PDF Downloads 525

Authors: Samaneh Farokhirad, Fatemeh Ahmadpoor

Abstract:

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

Procedia PDF Downloads 87

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

Abstract:

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

Procedia PDF Downloads 173

Authors: Jeries J. Abou-Hanna

Abstract:

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

Procedia PDF Downloads 133

Authors: Abdullah Abu-Tineh, Youmen Chaaban

Abstract:

This study examines the development of a professional development (PD) model for teacher growth and learning that is embedded into the school context. The School based Support Program (SBSP), designed for the Qatari context, targets the practices, knowledge and skills of both school leadership and teachers in an attempt to improve student learning outcomes. Key aspects of the model include the development of learning communities among teachers, strong leadership that supports school improvement activities, and the use of research-based PD to improve teacher practices and student achievement. This paper further presents findings from an evaluation of this PD program. Based on an adaptation of Guskey’s evaluation of PD models, 100 teachers at the participating schools were selected for classroom observations and 40 took part in in-depth interviews to examine changed classroom practices. The impact of the PD program on student learning was also examined. Teachers’ practices and their students’ achievement in English, Arabic, mathematics and science were measured at the beginning and at the end of the intervention.

Keywords: initiative, professional development, school based support Program (SBSP), school reform

Procedia PDF Downloads 490

Authors: Jinan B. Al-Dabbagh, Rozman Mohd Tahar, Mahadzir Ishak

Abstract:

TiAl alloy nano-powder was successfully produced by a mechanical alloying (MA) technique in a planetary ball mill. The influence of milling parameters, such as the milling duration, rotation speed, and balls-to-powder mass ratio, on the characteristics of the Ti50%Al powder, including the microstructure, crystallite size refinement, and phase formation, were investigated. It was found that MA of elemental Ti and Al powders promotes the formation of TiAl alloys, as Ti (Al) solid solution was formed after 5h of milling. Milling without the addition of process control agents led to a dramatic decrease in the crystallite size to 17.8 nm after 2h of milling. Higher rotation energy and a higher ball-to-powder weight ratio also accelerated the reduction in crystallite size. Subsequent heating up to 850°C resulted in the formation of a new intermetallic phase with a dominant TiAl3 phase plus minor γ-TiAl or α2-Ti3Al phase or both. A longer milling duration also exhibited a better effect on the micro-hardness of Ti50%Al powders.

Keywords: TiAl alloys, nanocrystalline materials, mechanical alloying, materials science

Procedia PDF Downloads 354

Authors: Balarabe Bilyaminu Ismail, Osman Cavus, Fügen Durlu Özkaya

Abstract:

This study is aimed at determining the level of awareness of chefs and students of food science and technology on food safety in general and allergens in particular. To get appropriate data, a questionnaire comprising of 19 questions covering many food safety issues and allergens in foods were used to collect information for the study through face to face interviews. Interviews were conducted for 284 people in Nigeria and Turkey. Sixty-eight percent of respondents from Turkey; 31.3% were students and 68.7% were chefs. Thirty-one percent of respondents from Nigeria include 33.7% students and 66.3% chefs. The result of the study indicated that most of the findings of scientific studies on food safety issues have not been directly applied by the people working in the food sector. Additionally, the knowledge level of the gastronomy and culinary arts students on food safety and allergens are significantly higher than the restaurant chefs that prepare the food and serve it to the public. The study, therefore, concluded that proper training of food business operators is critical to ensuring the safety of foods and control of allergens.

Keywords: allergens, food safety, questionnaire survey, training

Procedia PDF Downloads 358

Authors: Lina Wu, Ye Li, Jia Liu

Abstract:

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

Procedia PDF Downloads 229

Authors: Mouhamadou Diop, Mohamed I. Hassan

Abstract:

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

Procedia PDF Downloads 244

Authors: Meghana Shankara, Priyadarshini Natarajan

Abstract:

Infrared (IR) spectroscopy has revolutionized the way we look at materials around us. Unraveling the pattern in the molecular spectra of materials to analyze the composition and properties of it has been one of the most interesting challenges in modern science. Applications of the IR spectrometry are numerous in the field’s pharmaceuticals, health, food and nutrition, oils, agriculture, construction, polymers, beverage, fabrics and much more limited only by the curiosity of the people. Near Infrared (NIR) spectrometry is applied robustly in analyzing the solids and liquid substances because of its non-destructive analysis method. In this paper, we have reviewed the application of NIR spectrometry in milk quality analysis and have presented the modes of measurement applied in NIRS measurement setup, Design of Experiment (DoE), classification/quantification algorithms used in the case of milk composition prediction like Fat%, Protein%, Lactose%, Solids Not Fat (SNF%) along with different approaches for adulterant identification. We have also discussed the important NIR ranges for the chosen milk parameters. The performance metrics used in the comparison of the various Chemometric approaches include Root Mean Square Error (RMSE), R^2, slope, offset, sensitivity, specificity and accuracy

Keywords: chemometrics, design of experiment, milk quality analysis, NIRS measurement modes

Procedia PDF Downloads 265

Authors: Melissa C. LaDuke

Abstract:

The overarching purpose of this study was to determine the relationship between the current format of online delivery for Defense Acquisition University (DAU) courses and Air Force Acquisition (AFA) personnel participation. AFA personnel (hereafter named “student”) were particularly of interest, as they have been mandated to take anywhere from 3 to 30 online courses to earn various DAU specialization certifications. Participants in this qualitative case study were AFA personnel who pursued DAU certifications in science and technology management, program/contract management, and other related fields. Air Force personnel were interviewed about their experiences with online courses. The data gathered were analyzed and grouped into 12 major themes. The themes tied into the theoretical framework and spoke to either teacher-centered or student-centered educational practices within Defense Acquisitions University. Based on the results of the data analysis, various factors contributed to student perceptions of DAU courses, including the online course construct and relevance to their job. The analysis also found students want to learn the information presented but would like to be able to apply the information learned in meaningful ways.

Keywords: educational theory, computer-based training, interview, student perceptions, online course design, teacher positionality

Procedia PDF Downloads 103

Authors: Alia Alghosoun, Ashraf Osman, Mohammed Seaid

Abstract:

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 175

Authors: Alireza Rahimi, Abdolreza Farhadian, Arash Tajik, Elaheh Sadeh, Avni Berisha, Esmaeil Akbari Nezhad

Abstract:

Although natural polymers have been shown to have some inhibitory properties on sour corrosion, they are not considered very effective green corrosion inhibitors. Accordingly, effective corrosion inhibitors should be developed based on natural resources to mitigate sour corrosion in the oil and gas industry. Here, Arabic gum was employed as an eco-friendly precursor for the synthesis of innovative polyurethanes designed as highly efficient corrosion inhibitors for sour oilfield solutions. A comprehensive assessment, combining experimental and computational analyses, was conducted to evaluate the inhibitory performance of the inhibitor. Electrochemical measurements demonstrated that a concentration of 200 mM of the inhibitor offered substantial protection to mild steel against sour corrosion, yielding inhibition efficiencies of 98% and 95% at 25 ºC and 60 ºC, respectively. Additionally, the presence of the inhibitor led to a smoother steel surface, indicating the adsorption of polyurethane molecules onto the metal surface. X-ray photoelectron spectroscopy results further validated the chemical adsorption of the inhibitor on mild steel surfaces. Scanning Kelvin probe microscopy revealed a shift in the potential distribution of the steel surface towards negative values, indicating inhibitor adsorption and corrosion process inhibition. Molecular dynamic simulation indicated high adsorption energy values for the inhibitor, suggesting its spontaneous adsorption onto the Fe (110) surface. These findings underscore the potential of Arabic gum as a viable resource for the development of polyurethanes under mild conditions, serving as effective corrosion inhibitors for sour solutions.

Keywords: environmental effect, Arabic gum, corrosion inhibitor, sour corrosion, molecular dynamics simulation

Procedia PDF Downloads 54

Authors: Yuchen Yang, Zhenming Wang, Jun Zhu, Ning Zhao

Abstract:

An easy-to-implement and robust finite volume multi-resolution Weighted Essentially Non-Oscillatory (WENO) scheme is proposed on adaptive cartesian grids in this paper. Such a multi-resolution WENO scheme is combined with the ghost cell immersed boundary method (IBM) and wall-function technique to solve Navier-Stokes equations. Unlike the k-exact finite volume WENO schemes which involve large amounts of extra storage, repeatedly solving the matrix generated in a least-square method or the process of calculating optimal linear weights on adaptive cartesian grids, the present methodology only adds very small overhead and can be easily implemented in existing edge-based computational fluid dynamics (CFD) codes with minor modifications. Also, the linear weights of this adaptive finite volume multi-resolution WENO scheme can be any positive numbers on condition that their sum is one. It is a way of bypassing the calculation of the optimal linear weights and such a multi-resolution WENO scheme avoids dealing with the negative linear weights on adaptive cartesian grids. Some benchmark viscous problems are numerical solved to show the efficiency and good performance of this adaptive multi-resolution WENO scheme. Compared with a second-order edge-based method, the presented method can be implemented into an adaptive cartesian grid with slight modification for big Reynolds number problems.

Keywords: adaptive mesh refinement method, finite volume multi-resolution WENO scheme, immersed boundary method, wall-function technique.

Procedia PDF Downloads 144

Authors: Tuğçe Yavaş Akış

Abstract:

In recent years, due to an increased use of radioactive materials, radioactive sources are constantly being transported via air, road and ocean ways for medical, industrial, research etc. purposes throughout the world. The quantity of radioactive materials transported all around the world varies from negligible quantities in shipments of consumer products to very large quantities in shipments of irradiated nuclear fuel. Radioactive materials have been less attractive for social science researchers in literature. In this study, it is aimed to discover desired flow of radioactive materials from logistics service quality (LSQ) perspective. In doing so, case study approach will be employed by using secondary data collected from one of the world’s leading transportation companies’ customer care system reports. Movement of radioactive cargoes containing IR-192 and logistics process will be analyzed with the help of logistics service quality dimensions. Based on the case study that will be conducted, interaction between dimensions, the importance of each dimension in desired flow, and their relevance with desired flow of radioactive materials will be explained. This study will bring out the desired flow of radioactive materials transportation and be a guide for all other companies, employees and researchers.

Keywords: logistics service quality, LSQ dimension , radioactive material, transportation

Procedia PDF Downloads 234

Authors: Girma Yohannis Bade, Olga Kolesnikova, Grigori Sidorov

Abstract:

Named entity recognition (NER) is a building block for information extraction. Though the information extraction process has been automated using a variety of techniques to find and extract a piece of relevant information from unstructured documents, the discovery of targeted knowledge still poses a number of research difficulties because of the variability and lack of structure in Web data. NER, a subtask of information extraction (IE), came to exist to smooth such difficulty. It deals with finding the proper names (named entities), such as the name of the person, country, location, organization, dates, and event in a document, and categorizing them as predetermined labels, which is an initial step in IE tasks. This survey paper presents the roles and importance of NER to IE from the perspective of different algorithms and application area domains. Thus, this paper well summarizes how researchers implemented NER in particular application areas like finance, medicine, defense, business, food science, archeology, and so on. It also outlines the three types of sequence labeling algorithms for NER such as feature-based, neural network-based, and rule-based. Finally, the state-of-the-art and evaluation metrics of NER were presented.

Keywords: the role of NER, named entity recognition, information extraction, sequence labeling algorithms, named entity application area

Procedia PDF Downloads 76

Authors: Adam Bereczk

Abstract:

Due to persistent socioeconomic problems regarding sustainability and labour market equilibrium in Europe, the subjects of social economy gained considerable academic attention recently. At the meantime, social enterprises pursuing the double bottom line criteria, struggling to find the proper management philosophies and strategies to make their social purpose business financially sustainable. Despite the strategic management literature was developed mainly on the bases of large corporations, in the past years, the interpretation of strategy concepts became a frequent topic in scientific discussions in the case of small and medium-sized enterprises also. The topic of strategic orientations is a good example of the trend. However, less is known about the case of social enterprises, despite the fact, the majority of them are small businesses engaged in real business activities. The main purpose of this work is to give a comprehensive summary of different perspectives regarding the interpretations of strategic orientations of social enterprises. The novelty of this work is it shows the previous outcomes and models of scholars from various fields of economic science who tried to intertwine the two spheres in different forms, methodize the findings and draw attention to the shortcomings.

Keywords: social enterprises, business sustainability, strategic orientations, literature review

Procedia PDF Downloads 277

Authors: H. Asadi, H. Naderan Tahan

Abstract:

The aim of this paper is to investigate the effect of geometrical properties of helical fins in double pipe heat exchangers. On the other hand, the purpose of this project is to derive the hydraulic and thermal design tables and equations of double heat exchangers with helical fins. The numerical modeling is implemented to calculate the considered parameters. Design tables and correlated equations are generated by repeating the parametric numerical procedure for different fin geometries. Friction factor coefficient and Nusselt number are calculated for different amounts of Reynolds, fluid Prantle and fin twist angles for the range of laminar fluid flow in annular tube with helical fins. Results showed that friction factor coefficient and Nusselt number will be increased for higher Reynolds numbers and fins’ twist angles in general. These two parameters follow different patterns in response to Reynolds number increment. Thermal performance factor is defined to analyze these different patterns. Temperature and velocity contours are plotted against twist angle and number of fins to describe the changes in flow patterns in different geometries of twisted finned annulus. Finally twisted finned annulus friction factor coefficient, Nusselt Number and thermal performance factor are correlated by simulating the model in different design points.

Keywords: double pipe heat exchangers, heat exchanger performance, twisted fins, computational fluid dynamics

Procedia PDF Downloads 286

Authors: Fahad Al-Mufadi, F. Djavanroodi

Abstract:

Ultrafine grained (UFG) and nanostructured (NS) materials have experienced a rapid development during the last decade and made profound impact on every field of materials science and engineering. The present work has been undertaken to develop ultra-fine grained pure copper by severe plastic deformation method and to examine the impact property by different characterizing tools. For this aim, equal channel angular pressing die with the channel angle, outer corner angle and channel diameter of 90°, 17° and 20 mm had been designed and manufactured. Commercial pure copper billets were ECAPed up to four passes by route BC at the ambient temperature. The results indicated that there is a great improvement at the hardness measurement, yield strength and ultimate tensile strength after ECAP process. It is found that the magnitudes of HV reach 136HV from 52HV after the final pass. Also, about 285% and 125% enhancement at the YS and UTS values have been obtained after the fourth pass as compared to the as-received conditions, respectively. On the other hand, the elongation to failure and impact energy have been reduced by imposing ECAP process and pass numbers. It is needed to say that about 56% reduction in the impact energy have been attained for the samples as contrasted to annealed specimens.

Keywords: SPD, ECAP, pure cu, impact property

Procedia PDF Downloads 256

Authors: Vatsal M. Patel, Navin B. Patel

Abstract:

The present studies deal with the developing a series bearing a diphenyl ethers nucleus using structure-based drug design concept. A newer series of diphenyl ether based azetidinone namely N-(3-chloro-2-oxo-4-(3-phenoxyphenyl)azetidin-1-yl)-2-(substituted amino)acetamide (2a-j) have been synthesized by condensation of m-phenoxybenzaldehyde with 2-(substituted-phenylamino)acetohydrazide followed by the cyclisation of resulting Schiff base (1a-j) by conventional method as well as microwave heating approach as a part of an environmentally benign synthetic protocol. All the synthesized compounds were characterized by spectral analysis and were screened for in vitro antimicrobial, antitubercular and antiprotozoal activity. The compound 2f was found to be most active M. tuberculosis (6.25 µM) MIC value in the primary screening as well as this same derivative has been found potency against L. mexicana and T. cruzi with MIC value 2.09 and 6.69 µM comparable to the reference drug Miltefosina and Nifurtimox. To provide understandable evidence to predict binding mode and approximate binding energy of a compound to a target in the terms of ligand-protein interaction, all synthesized compounds were docked against an enoyl-[acyl-carrier-protein] reductase of M. tuberculosis (PDB ID: 4u0j). The computational studies revealed that azetidinone derivatives have a high affinity for the active site of enzyme which provides a strong platform for new structure-based design efforts. The Lipinski’s parameters showed good drug-like properties and can be developed as an oral drug candidate.

Keywords: antimycobacterial, antiprotozoal, azetidinone, diphenylether, docking, microwave

Procedia PDF Downloads 155

Authors: Ali Akbar Zeinali

Abstract:

Lack of appropriate equivalences for the terms or technical words is the result of ineffective translation guidelines adopted in the translation processes. The increasing number of foreign words and specific terms incorporated into the native language are due to the ongoing development of technology and science. Many problems appear in medical translation when the Persian translators try to employ non-Persian or imported words in medical texts, in which multiple equivalents may be created for one particular word based on the individual preferences of authors and translators in the target language due to lack of standardization. The study attempted to discuss the findings based on the compatibility of the international naming criteria, considering the translation procedures. About 67% of 339 equivalents under this study were grouped as incompatible words while about 33% of them were compatible terms. The similarities and differences were investigated and discussed according to the compatibility status of the equivalents with Sager’s criteria. Such equivalents have been classified into several groups through bi-dimensional descriptions that were different features of translation procedures related to the international naming criteria. In review of the frequency distribution of compatibilities, the equivalents were divided into two categories of compatibles and incompatibles, indicating the effectiveness of the applied translation procedures.

Keywords: linguistics, medical translation, naming, terminology

Procedia PDF Downloads 117

Authors: Matthew Perkins-McVey

Abstract:

The pharmacological arm of mental health treatment is in a state of crisis. The promises of the Prozac century have fallen short; the number of different therapeutically significant medications that successfully complete development shrinks with every passing year, and the demand for better treatments only grows. Answering these hardships is a renewed optimism concerning the efficacy of controlled psychedelic therapy, a renaissance that has seen the return of a familiar concept: intoxication as a model psychosis. First appearing in the mid-19th century and featuring in an array of 20th century efforts in psychedelic research, model psychosis has, once more, come to the foreground of psychedelic research. And yet, little has been made of where this peculiar, perhaps even intoxicatingly mad, the idea originates. This paper seeks to uncover the conceptual foundations underlying the early emergence of model psychosis. This narrative will explore the conceptual foundations behind their independent development of the concept of model psychosis, considering their similarities and differences. In the course of this examination, it becomes apparent that the definition of endogenous psychosis, which formed in the mid-19th century, is the direct product of emerging understandings of exogenous psychosis, or model psychosis. Ultimately, the goal is not merely to understand how and why model psychosis became thinkable but to examine how seemingly secondary concept changes can engender new ways of being a psychiatric subject.

Keywords: history of psychiatry, model psychosis, history of medicine, history of science

Procedia PDF Downloads 83

Authors: Meriem Bahij, Ahmed Nafidi, Boujemâa Achchab, Sílvio M. A. Gama, José A. O. Matos

Abstract:

Stochastic modeling concerns the use of probability to model real-world situations in which uncertainty is present. Therefore, the purpose of stochastic modeling is to estimate the probability of outcomes within a forecast, i.e. to be able to predict what conditions or decisions might happen under different situations. In the present study, we present a model of a stochastic diffusion process based on the bi-Weibull distribution function (its trend is proportional to the bi-Weibull probability density function). In general, the Weibull distribution has the ability to assume the characteristics of many different types of distributions. This has made it very popular among engineers and quality practitioners, who have considered it the most commonly used distribution for studying problems such as modeling reliability data, accelerated life testing, and maintainability modeling and analysis. In this work, we start by obtaining the probabilistic characteristics of this model, as the explicit expression of the process, its trends, and its distribution by transforming the diffusion process in a Wiener process as shown in the Ricciaardi theorem. Then, we develop the statistical inference of this model using the maximum likelihood methodology. Finally, we analyse with simulated data the computational problems associated with the parameters, an issue of great importance in its application to real data with the use of the convergence analysis methods. Overall, the use of a stochastic model reflects only a pragmatic decision on the part of the modeler. According to the data that is available and the universe of models known to the modeler, this model represents the best currently available description of the phenomenon under consideration.

Keywords: diffusion process, discrete sampling, likelihood estimation method, simulation, stochastic diffusion process, trends functions, bi-parameters weibull density function

Procedia PDF Downloads 303