Search results for: deposition behaviour
854 A Comparison of Ethical Perceptions of Business Students In MINA
Authors: Leonie Jooste
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The main purpose of this article is to explore the ethical values of accounting students at Universities and Business Managers. Financial fraud (earnings management) is continuing to exist and published in literature and social media. However, irrespective of extensive publication, and academic research, financial fraud is still happening or still being committed. The student of today may be the manager in the future. In a study by Bruns and Merchant, the authors found that the morality of short-term earnings management was of little concern to researchers and accounting practitioners. However, in the light of increased financial frauds and failures, new and increased emphasis has been placed on the importance of the concepts of earnings quality, earnings management practices, and the inclusion of business ethics in accounting syllabi. This study uses a quantitative analysis related to the Bruns and Merchant survey of accounting students. 59 accounting students in the MENA area were surveyed in 2022 to measure their ethical values regarding earning management practices in organisations. The results of this survey were compared the surveys in 2013 to determine if courses in business ethics offered at the university influenced the perceptions of students on unethical behaviour in business practices. For the data analysis, the mean values and significant differences were calculated and compared. Overall, the results showed that there was hardly any significant difference between the two surveys.Keywords: ethics, earnings management, corporate social responsibility, business courses.
Procedia PDF Downloads 121853 Upsetting of Tri-Metallic St-Cu-Al and St-Cu60Zn-Al Cylindrical Billets
Authors: Isik Cetintav, Cenk Misirli, Yilmaz Can
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This work investigates upsetting of the tri-metallic cylindrical billets both experimentally and analytically with a reduction ratio 30%. Steel, brass, and copper are used for the outer and outmost rings and aluminum for the inner core. Two different models have been designed to show material flow and the cavity took place over the two interfaces during forming after this reduction ratio. Each model has an outmost ring material as steel. Model 1 has an outer ring between the outmost ring and the solid core material as copper and Model 2 has a material as brass. Solid core is aluminum for each model. Billets were upset in press machine by using parallel flat dies. Upsetting load was recorded and compared for models and single billets. To extend the tests and compare with experimental procedure to a wider range of inner core and outer ring geometries, finite element model was performed. ABAQUS software was used for the simulations. The aim is to show how contact between outmost ring, outer ring and the inner core are carried on throughout the upsetting process. Results have shown that, with changing in height, between outmost ring, outer ring and inner core, the Model 1 and Model 2 had very good interaction, and the contact surfaces of models had various interface behaviour. It is also observed that tri-metallic materials have lower weight but better mechanical properties than single materials. This can give an idea for using and producing these new materials for different purposes.Keywords: tri-metallic, upsetting, copper, brass, steel, aluminum
Procedia PDF Downloads 342852 Assessing the Community Change Effects of Transit Oriented Development in Jabodetabek, Indonesia
Authors: Hayati Sari Hasibuan, Tresna P. Soemardi, Raldi H. Koestoer, Setyo S. Moersidik
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Facing the severe transportation system in daily basis, the government of Indonesia were searching an alternative solution to combat the acute traffic jam and the socio-economic negative effects and pollutions resulted. Transit-oriented development as a strategy in reformulating and restructuring of the urban land uses as well as the transport system will be implemented in many urban areas in Indonesia, especially in Jabodetabek. Jabodetabek is the greatest metropolitan area in Indonesia with 27.9 million inhabitants. The Jabodetabek is also the center of economic activity with gross domestic product around 22 percent of gross national product. This study aims to assess the potential of economic development and community change effects with implementing the transit oriented development. This study found that using transit oriented development as an alternative approach in reconstructing of urban land uses in metropolitan region will effect to the behaviour of urban mobilities, the housing choices, and the cost of transportation. The sustainable of socio-economic aspects resulting from the transit oriented development is the main focus of this paper. The challenge here is to explore the characteristics of transit oriented development that suitable for metropolitan region in developing country,which considering the uniqueness of nature and socio-cultural that shapes this urban.Keywords: economic development, community change, restructuring, land use, transportation, environment
Procedia PDF Downloads 407851 Development of Wide Bandgap Semiconductor Based Particle Detector
Authors: Rupa Jeena, Pankaj Chetry, Pradeep Sarin
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The study of fundamental particles and the forces governing them has always remained an attractive field of theoretical study to pursue. With the advancement and development of new technologies and instruments, it is possible now to perform particle physics experiments on a large scale for the validation of theoretical predictions. These experiments are generally carried out in a highly intense beam environment. This, in turn, requires the development of a detector prototype possessing properties like radiation tolerance, thermal stability, and fast timing response. Semiconductors like Silicon, Germanium, Diamond, and Gallium Nitride (GaN) have been widely used for particle detection applications. Silicon and germanium being narrow bandgap semiconductors, require pre-cooling to suppress the effect of noise by thermally generated intrinsic charge carriers. The application of diamond in large-scale experiments is rare owing to its high cost of fabrication, while GaN is one of the most extensively explored potential candidates. But we are aiming to introduce another wide bandgap semiconductor in this active area of research by considering all the requirements. We have made an attempt by utilizing the wide bandgap of rutile Titanium dioxide (TiO2) and other properties to use it for particle detection purposes. The thermal evaporation-oxidation (in PID furnace) technique is used for the deposition of the film, and the Metal Semiconductor Metal (MSM) electrical contacts are made using Titanium+Gold (Ti+Au) (20/80nm). The characterization comprising X-Ray Diffraction (XRD), Atomic Force Microscopy (AFM), Ultraviolet (UV)-Visible spectroscopy, and Laser Raman Spectroscopy (LRS) has been performed on the film to get detailed information about surface morphology. On the other hand, electrical characterizations like Current Voltage (IV) measurement in dark and light and test with laser are performed to have a better understanding of the working of the detector prototype. All these preliminary tests of the detector will be presented.Keywords: particle detector, rutile titanium dioxide, thermal evaporation, wide bandgap semiconductors
Procedia PDF Downloads 79850 Predicting Acceptance and Adoption of Renewable Energy Community solutions: The Prosumer Psychology
Authors: Francois Brambati, Daniele Ruscio, Federica Biassoni, Rebecca Hueting, Alessandra Tedeschi
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This research, in the frame of social acceptance of renewable energies and community-based production and consumption models, aims at (1) supporting a data-driven approachable to dealing with climate change and (2) identifying & quantifying the psycho-sociological dimensions and factors that could support the transition from a technology-driven approach to a consumer-driven approach throughout the emerging “prosumer business models.” In addition to the existing Social Acceptance dimensions, this research tries to identify a purely individual psychological fourth dimension to understand processes and factors underling individual acceptance and adoption of renewable energy business models, realizing a Prosumer Acceptance Index. Questionnaire data collection has been performed throughout an online survey platform, combining standardized and ad-hoc questions adapted for the research purposes. To identify the main factors (individual/social) influencing the relation with renewable energy technology (RET) adoption, a Factorial Analysis has been conducted to identify the latent variables that are related to each other, revealing 5 latent psychological factors: Factor 1. Concern about environmental issues: global environmental issues awareness, strong beliefs and pro-environmental attitudes rising concern on environmental issues. Factor 2. Interest in energy sharing: attentiveness to solutions for local community’s collective consumption, to reduce individual environmental impact, sustainably improve the local community, and sell extra energy to the general electricity grid. Factor 3. Concern on climate change: environmental issues consequences on climate change awareness, especially on a global scale level, developing pro-environmental attitudes on global climate change course and sensitivity about behaviours aimed at mitigating such human impact. Factor 4. Social influence: social support seeking from peers. With RET, advice from significant others is looked for internalizing common perceived social norms of the national/geographical region. Factor 5. Impact on bill cost: inclination to adopt a RET when economic incentives from the behaviour perception affect the decision-making process could result in less expensive or unvaried bills. Linear regression has been conducted to identify and quantify the factors that could better predict behavioural intention to become a prosumer. An overall scale measuring “acceptance of a renewable energy solution” was used as the dependent variable, allowing us to quantify the five factors that contribute to measuring: awareness of environmental issues and climate change; environmental attitudes; social influence; and environmental risk perception. Three variables can significantly measure and predict the scores of the “Acceptance in becoming a prosumer” ad hoc scale. Variable 1. Attitude: the agreement to specific environmental issues and global climate change issues of concerns and evaluations towards a behavioural intention. Variable 2. Economic incentive: the perceived behavioural control and its related environmental risk perception, in terms of perceived short-term benefits and long-term costs, both part of the decision-making process as expected outcomes of the behaviour itself. Variable 3. Age: despite fewer economic possibilities, younger adults seem to be more sensitive to environmental dimensions and issues as opposed to older adults. This research can facilitate policymakers and relevant stakeholders to better understand which relevant psycho-sociological factors are intervening in these processes and what and how specifically target when proposing change towards sustainable energy production and consumption.Keywords: behavioural intention, environmental risk perception, prosumer, renewable energy technology, social acceptance
Procedia PDF Downloads 130849 Location and Group Specific Differences in Human-Macaque Interactions in Singapore: Implications for Conflict Management
Authors: Srikantan L. Jayasri, James Gan
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The changes in Singapore’s land use, natural preference of long-tailed macaques (Macaca fascicularis) to live in forest edges and their adaptability has led to interface between humans and macaques. Studies have shown that two-third of human-macaque interactions in Singapore were related to human food. We aimed to assess differences among macaques groups in their dependence on human food and interaction with humans as indicators of the level of interface. Field observations using instantaneous scan sampling and all occurrence ad-lib sampling were carried out for 23 macaque groups over 28 days recording 71.5 hours of observations. Data on macaque behaviour, demography, frequency, and nature of human-macaque interactions were collected. None of the groups were found to completely rely on human food source. Of the 23 groups, 40% of them were directly or indirectly provisioned by humans. One-third of the groups observed engaged in some form of interactions with the humans. Three groups that were directly fed by humans contributed to 83% of the total human-macaque interactions observed during the study. Our study indicated that interactions between humans and macaques exist in specific groups and in those fed by humans regularly. Although feeding monkeys is illegal in Singapore, such incidents seem to persist in specific locations. We emphasize the importance of group and location-specific assessment of the existing human-wildlife interactions. Conflict management strategies developed should be location specific to address the cause of interactions.Keywords: primates, Southeast Asia, wildlife management, Singapore
Procedia PDF Downloads 479848 Improving Sanitation and Hygiene Using a Behavioral Change Approach in Public and Private Schools in Kampala, Uganda
Authors: G. Senoga, D. Nakimuli, B. Ndagire, B. Lukwago, D. Kyamagwa
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Background: The COVID-19 epidemic affected the education sector, with some private schools closing while other children missed schooling for fear contracting COVID-19. Post COVID-19, PSIU in collaborated with Kampala City Council Authority Directorate of Education and Social Science, Water and Sanitation department, and Directorate of Public Health and Environment to improve sanitation and hygiene among pupils and staff in 50 public and private school system in Kampala city. The “Be Clean, Stay Healthy Campaign” used a behavioral change approach in educating, reinforcing and engaging learners on proper hand washing behaviors, proper toilet usage and garbage disposal. In April 2022, 40 Washa lots were constructed, to reduce the pupil - hand wash station ratio; distributed KCCA approved printed materials; oriented 50 teachers, WASH committees to execute and implement hygiene promotion. To ensure sustainability, WASH messages were memorized and practiced through hand washing songs, Pledge, prayer, Poems, Skits, Music, dance and drama, coupled with participatory, practical demonstrations using peer to peer approach, guest speakers at assemblies and in classes. This improved hygiene and sanitation practices. Premised on this, PSI conducted an end line assessment to explore the impact of a hand washing campaign in regards to improvements in hand washing practices and hand hygiene among pupils, accessibility, functionality and usage of the constructed hygiene and sanitation facilities. Method: A cross-sectional post intervention assessment using a mixed methods approach, targeting headteachers, wash committee members and pupils less <17 years was used. Quantitative approaches with a mix of open-ended questions were used in purposively selected respondents in 50 schools. Primary three to primary seven pupils were randomly selected, data was analyzed using the Statistical Package for Social Scientists (SPSS) Outcomes and Findings: 46,989 pupils (51% female), 1,127 and 524 teaching and non-teaching staff were reached by the intervention, respectively. 96% of schools trained on sanitation, sustainable water usage and hygiene constituted 17-man school WASH committees with teacher, parents and pupils representatives. (31%) of the WASH committees developed workplans, (78%) held WASH meetings monthly. This resulted into improved sanitation, water usage, waste management, proper use of toilets, and improved pupils’ health with reduced occurrences of stomach upsets, diarrhoea initially attributed to improper use of latrines and general waste management. Teachers reported reduced number of school absenteeism due to improved hygiene and general waste management at school, especially proper management of sanitary pads. School administrations response rate in purchase of hygiene equipment’s and detergents like soap improved. Regular WASH meetings in classes, teachers and community supervision ensured WASH facilities are used appropriately. Conclusion and Recommendations: Practical behaviour change innovations improves pupil’s knowledge and understanding of hygiene messages and usage. Over 70% of pupils had clear recall of key WASH Messages. There is need for continuous water flow in the Washa lots, harvesting rain water would reduce water bills while complementing National water supply coupled with increasing on Washa lots in densely populated schools.Keywords: handwashing, hygyiene, sanitation, behaviour change
Procedia PDF Downloads 90847 Data Mining Approach: Classification Model Evaluation
Authors: Lubabatu Sada Sodangi
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The rapid growth in exchange and accessibility of information via the internet makes many organisations acquire data on their own operation. The aim of data mining is to analyse the different behaviour of a dataset using observation. Although, the subset of the dataset being analysed may not display all the behaviours and relationships of the entire data and, therefore, may not represent other parts that exist in the dataset. There is a range of techniques used in data mining to determine the hidden or unknown information in datasets. In this paper, the performance of two algorithms Chi-Square Automatic Interaction Detection (CHAID) and multilayer perceptron (MLP) would be matched using an Adult dataset to find out the percentage of an/the adults that earn > 50k and those that earn <= 50k per year. The two algorithms were studied and compared using IBM SPSS statistics software. The result for CHAID shows that the most important predictors are relationship and education. The algorithm shows that those are married (husband) and have qualification: Bachelor, Masters, Doctorate or Prof-school whose their age is > 41<57 earn > 50k. Also, multilayer perceptron displays marital status and capital gain as the most important predictors of the income. It also shows that individuals that their capital gain is less than 6,849 and are single, separated or widow, earn <= 50K, whereas individuals with their capital gain is > 6,849, work > 35 hrs/wk, and > 27yrs their income will be > 50k. By comparing the two algorithms, it is observed that both algorithms are reliable but there is strong reliability in CHAID which clearly shows that relation and education contribute to the prediction as displayed in the data visualisation.Keywords: data mining, CHAID, multi-layer perceptron, SPSS, Adult dataset
Procedia PDF Downloads 378846 Synthesis and Characterization of Polycaprolactone for the Delivery of Rifampicin
Authors: Evelyn Osehontue Uroro, Richard Bright, Jing Yang Quek, Krasimir Vasilev
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Bacterial infections have been a challenge both in the public and private sectors. The colonization of bacteria often occurs in medical devices such as catheters, heart valves, respirators, and orthopaedic implants. When biomedical devices are inserted into patients, the deposition of macromolecules such as fibrinogen and immunoglobin on their surfaces makes it easier for them to be prone to bacteria colonization leading to the formation of biofilms. The formation of biofilms on medical devices has led to a series of device-related infections which are usually difficult to eradicate and sometimes cause the death of patients. These infections require surgical replacements along with prolonged antibiotic therapy, which would incur additional health costs. It is, therefore, necessary to prevent device-related infections by inhibiting the formation of biofilms using intelligent technology. Antibiotic resistance of bacteria is also a major threat due to overuse. Different antimicrobial agents have been applied to microbial infections. They include conventional antibiotics like rifampicin. The use of conventional antibiotics like rifampicin has raised concerns as some have been found to have hepatic and nephrotoxic effects due to overuse. Hence, there is also a need for proper delivery of these antibiotics. Different techniques have been developed to encapsulate and slowly release antimicrobial agents, thus reducing host cytotoxicity. Examples of delivery systems are solid lipid nanoparticles, hydrogels, micelles, and polymeric nanoparticles. The different ways by which drugs are released from polymeric nanoparticles include diffusion-based release, elution-based release, and chemical/stimuli-responsive release. Polymeric nanoparticles have gained a lot of research interest as they are basically made from biodegradable polymers. An example of such a biodegradable polymer is polycaprolactone (PCL). PCL degrades slowly by hydrolysis but is often sensitive and responsive to stimuli like enzymes to release encapsulants for antimicrobial therapy. This study presents the synthesis of PCL nanoparticles loaded with rifampicin and the on-demand release of rifampicin for treating staphylococcus aureus infections.Keywords: enzyme, Staphylococcus aureus, PCL, rifampicin
Procedia PDF Downloads 126845 Experimental Validation of a Mathematical Model for Sizing End-of-Production-Line Test Benches for Electric Motors of Electric Vehicle
Authors: Emiliano Lustrissimi, Bonifacio Bianco, Sebastiano Caravaggi, Antonio Rosato
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A mathematical framework has been designed to enhance the configuration of an end-of-production-line (EOL) test bench. This system can be used to assess the performance of electric motors or axles intended for electric vehicles. The model has been developed to predict the behaviour of EOL test benches and electric motors/axles under various boundary conditions, eliminating the need for extensive physical testing and reducing the corresponding power consumption. The suggested model is versatile, capable of being utilized across various types of electric motors or axles, and adaptable to accommodate varying power ratings of electric motors or axles. The maximum performance to be guaranteed by the EMs according to the car maker's specifications are taken as inputs in the model. Then, the required performance of each main EOL test bench component is calculated, and the corresponding systems available on the market are selected based on manufacturers’ catalogues. In this study, an EOL test bench has been designed according to the proposed model outputs for testing a low-power (about 22 kW) electric axle. The performance of the designed EOL test bench has been measured and used to validate the proposed model and assess both the consistency of the constraints as well as the accuracy of predictions in terms of electric demands. The comparison between experimental and predicted data exhibited a reasonable agreement, allowing to demonstrate that, despite some discrepancies, the model gives an accurate representation of the EOL test benches' performance.Keywords: electric motors, electric vehicles, end-of-production-line test bench, mathematical model, field tests
Procedia PDF Downloads 50844 Increasing the Mastery of Kanji with Language Learning Strategies through Multimedia
Authors: Sherly Ferro Lensun, Donal Matheos Ratu, Elni Jeini Usoh, Helena M. L. Pandi, Mayske Rinny Liando
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This study aims to gain a deep understanding of the process and the increase resulting in mastery of Kanji with a Language Learning Strategies through multimedia. This research aims to gain scientific data on process and the result of improving kanji mastery by using Chokusetsu strategy in Kanji learning. The method used in this research is Action Research developed by Kemmis and Mc. Taggart is known as Spiral Model. This model consists of following stages: planning, implementation, observation, and reflection. The research results in following findings: (1) Kanji mastery comprises 4 major aspects, those are reading, writing, the use in sentence, and memorizing, and those aspects show gradual improvement from time to time. (2) Students have more participation in learning activities which can be identified from some positive behaviours such giving respond in finishing exercise in class. (3) Students’ better attention to the lesson shown by active behaviour in giving more questions or asking for more explanation to the lecturers, memorizing Kanji card, finishing the task of making Kanji card/house, doing the exercises more seriously, and finishing homework assignment punctually. (4) More attractive learning activities and tasks in the forms of more engaging colour and pictures enables students to conduct self-evaluation on their learning process.Keywords: Kanji, action research, language learning strategies, multimedia
Procedia PDF Downloads 177843 Numerical Homogenization of Nacre
Authors: M. Arunachalam, M. Pandey
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Nacre, a biological material that forms the inner-layer of sea shells can achieve high toughness and strength by way of staggered arrangement of strong tablets with soft and weak organic interface. Under applied loads the tablets slide over the adjacent tablets, thus generating inelastic deformation and toughness on macroscopic scale. A two dimensional finite element based homogenization methodology is adopted for obtaining the effective material properties of Nacre using a representative volume element (RVE) at finite deformations. In this work, the material behaviour for tablet and interface are assumed to be Isotropic elastic and Isotropic elastic-perfectly plastic with strain softening respectively. Numerical experiments such as uniaxial tension test along X, Y directions and simple shear test are performed on the RVE with uniform displacement and periodic constraints applied at the RVE boundaries to obtain the anisotropic homogenized response and maximum local stresses within each constituents of Nacre. Homogenized material model is then tested for macroscopic structure under three point bending condition and the results obtained are comparable with the results obtained for detailed microstructure based structure, thus homogenization provides a bridge between macroscopic scale and microscopic scale and homogenized material properties obtained from microstructural (RVE) analysis could be used in large scale structural analysis.Keywords: finite element, homogenization, inelastic deformation, staggered arrangement
Procedia PDF Downloads 318842 Nuclear Characteristics of a Heterogeneous Thorium-Based Fuel Design Aimed at Increasing Fuel Cycle Length of a Typical PWR
Authors: Hendrik Bernard Van Der Walt, Frik Van Niekerk
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Heterogeneous thorium-based fuels have been proposed as an alternative for conventional reactor fuels and many studies have shown promising results. Fuel cycle characteristics still have to be explored in detail. This study investigates the use of a novel thorium-based fuel design aimed at increasing fuel cycle length of a typical PWR with an explicit focus on thorium- uranium content, neutron spectrum, flux considerations and neutron economy.As nuclear reactions are highly dependent on reactor flux and material matrix, analytical and numerical calculations have been completed to predict the behaviour of the proposed nuclear fuel. The proposed design utilizes various ratios of thorium oxide and uranium oxide pellets within fuel pins, divided into heterogeneous sections of specified length. This design renders multiple regions with unique characteristics. The goal of this study is to determine and optimally utilize these characteristics. Proliferation considerations result in the need for denaturing of heterogeneous regions, which renders more unique characteristics, these aspects were examined in this study. Finally, the use of fertile thorium to emulate a burnable poison for managing excess BOL reactivity has been investigated, as well as an option for flux shaping in a typical PWR.Keywords: nuclear fuel, nuclear characteristics, nuclear fuel cycle, thorium-based fuel, heterogeneous design
Procedia PDF Downloads 135841 Nonlinear Analysis of Steel Fiber Reinforced Concrete Frames Considering Shear Behaviour of Members under Varying Axial Load
Authors: Habib Akbarzadeh Bengar, Mohammad Asadi Kiadehi, Ali Rameeh
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The result of the past earthquakes has shown that insufficient amount of stirrups and brittle behavior of concrete lead to the shear and flexural failure in reinforced concrete (RC) members. In this paper, an analytical model proposed to predict the nonlinear behavior of RC and SFRC elements and frames. In this model, some important parameter such as shear effect, varying axial load, and longitudinal bar buckling are considered. The results of analytical model were verified with experimental tests. The results of verification have shown that the proposed analytical model can predict the nonlinear behavior of RC and SFRC members and also frames accurately. In addition, the results have shown that use of steel fibers increased bearing capacity and ductility of RC frame. Due to this enhancement in shear strength and ductility, insufficient amount of stirrups, which resulted in shear failure, can be offset with usage of the steel fibers. In addition to the steps taken, to analyze the effects of fibers percentages on the bearing capacity and ductility of frames parametric studies have been performed to investigate of these effects.Keywords: nonlinear analysis, SFRC frame, shear failure, varying an axial load
Procedia PDF Downloads 218840 Best Practical Technique to Drain Recoverable Oil from Unconventional Deep Libyan Oil Reservoir
Authors: Tarek Duzan, Walid Esayed
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Fluid flow in porous media is attributed fundamentally to parameters that are controlled by depositional and post-depositional environments. After deposition, digenetic events can act negatively on the reservoir and reduce the effective porosity, thereby making the rock less permeable. Therefore, exploiting hydrocarbons from such resources requires partially altering the rock properties to improve the long-term production rate and enhance the recovery efficiency. In this study, we try to address, firstly, the phenomena of permeability reduction in tight sandstone reservoirs and illustrate the implemented procedures to investigate the problem roots; finally, benchmark the candidate solutions at the field scale and recommend the mitigation strategy for the field development plan. During the study, two investigations have been considered: subsurface analysis using ( PLT ) and Laboratory tests for four candidate wells of the interested reservoir. Based on the above investigations, it was obvious that the Production logging tool (PLT) has shown areas of contribution in the reservoir, which is considered very limited, considering the total reservoir thickness. Also, Alcohol treatment was the first choice to go with for the AA9 well. The well productivity has been relatively restored but not to its initial productivity. Furthermore, Alcohol treatment in the lab was effective and restored permeability in some plugs by 98%, but operationally, the challenge would be the ability to distribute enough alcohol in a wellbore to attain the sweep Efficiency obtained within a laboratory core plug. However, the Second solution, which is based on fracking wells, has shown excellent results, especially for those wells that suffered a high drop in oil production. It is suggested to frac and pack the wells that are already damaged in the Waha field to mitigate the damage and restore productivity back as much as possible. In addition, Critical fluid velocity and its effect on fine sand migration in the reservoir have to be well studied on core samples, and therefore, suitable pressure drawdown will be applied in the reservoir to limit fine sand migration.Keywords: alcohol treatment, post-depositional environments, permeability, tight sandstone
Procedia PDF Downloads 68839 A Novel Approach to Design and Implement Context Aware Mobile Phone
Authors: G. S. Thyagaraju, U. P. Kulkarni
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Context-aware computing refers to a general class of computing systems that can sense their physical environment, and adapt their behaviour accordingly. Context aware computing makes systems aware of situations of interest, enhances services to users, automates systems and personalizes applications. Context-aware services have been introduced into mobile devices, such as PDA and mobile phones. In this paper we are presenting a novel approaches used to realize the context aware mobile. The context aware mobile phone (CAMP) proposed in this paper senses the users situation automatically and provides user context required services. The proposed system is developed by using artificial intelligence techniques like Bayesian Network, fuzzy logic and rough sets theory based decision table. Bayesian Network to classify the incoming call (high priority call, low priority call and unknown calls), fuzzy linguistic variables and membership degrees to define the context situations, the decision table based rules for service recommendation. To exemplify and demonstrate the effectiveness of the proposed methods, the context aware mobile phone is tested for college campus scenario including different locations like library, class room, meeting room, administrative building and college canteen.Keywords: context aware mobile, fuzzy logic, decision table, Bayesian probability
Procedia PDF Downloads 365838 In situ Investigation of PbI₂ Precursor Film Formation and Its Subsequent Conversion to Mixed Cation Perovskite
Authors: Dounya Barrit, Ming-Chun Tang, Hoang Dang, Kai Wang, Detlef-M. Smilgies, Aram Amassian
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Several deposition methods have been developed for perovskite film preparation. The one-step spin-coating process has emerged as a more popular option thanks to its ability to produce films of different compositions, including mixed cation and mixed halide perovskites, which can stabilize the perovskite phase and produce phases with desired band gap. The two-step method, however, is not understood in great detail. There is a significant need and opportunity to adopt the two-step process toward mixed cation and mixed halide perovskites, but this requires deeper understanding of the two-step conversion process, for instance when using different cations and mixtures thereof, to produce high-quality perovskite films with uniform composition. In this work, we demonstrate using in situ investigations that the conversion of PbI₂ to perovskite is largely dictated by the state of the PbI₂ precursor film in terms of its solvated state. Using time-resolved grazing incidence wide-angle X-Ray scattering (GIWAXS) measurements during spin coating of PbI₂ from a DMF (Dimethylformamide) solution we show the film formation to be a sol-gel process involving three PbI₂-DMF solvate complexes: disordered precursor (P₀), ordered precursor (P₁, P₂) prior to PbI₂ formation at room temperature after 5 minutes. The ordered solvates are highly metastable and eventually disappear, but we show that performing conversion from P₀, P₁, P₂ or PbI₂ can lead to very different conversion behaviors and outcomes. We compare conversion behaviors by using MAI (Methylammonium iodide), FAI (Formamidinium Iodide) and mixtures of these cations, and show that conversion can occur spontaneously and quite rapidly at room temperature without requiring further thermal annealing. We confirm this by demonstrating improvements in the morphology and microstructure of the resulting perovskite films, using techniques such as in situ quartz crystal microbalance with dissipation monitoring, SEM and XRD.Keywords: in situ GIWAXS, lead iodide, mixed cation, perovskite solar cell, sol-gel process, solvate phase
Procedia PDF Downloads 148837 Identification and Correlation of Structural Parameters and Gas Accumulation Capacity of Shales From Poland
Authors: Anna Pajdak, Mateusz Kudasik, Aleksandra Gajda, Katarzyna Kozieł
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Shales are a type of fine-grained sedimentary rocks, which are composed of small grains of several to several dozen μm in size and consist of a variable mixture of clay minerals, quartz, feldspars, carbonates, sulphides, amorphous material and organic matter. The study involved an analysis of the basic physical properties of shale rocks from several research wells in Poland. The structural, sorption and seepage parameters of these rocks were determined. The total porosity of granular rock samples reached several percent, including the share of closed pores up to half a percent. The volume and distribution of pores, which are of significant importance in the context of the mechanisms of methane binding to the rock matrix and methods of stimulating its desorption and the possibility of CO₂ storage, were determined. The BET surface area of the samples ranged from a few to a dozen or so m²/g, and the share of micropores was dominant. In order to determine the interaction of rocks with gases, the sorption capacity in relation to CO₂ and CH₄ was determined at a pressure of 0-1.4 MPa. Sorption capacities, sorption isotherms and diffusion coefficients were also determined. Studies of competitive sorption of CO₂/CH₄ on shales showed a preference for CO₂ sorption over CH₄, and the selectivity of CO₂/CH₄ sorption decreased with increasing pressure. In addition to the pore structure, the adsorption capacity of gases in shale rocks is significantly influenced by the carbon content in their organic matter. The sorbed gas can constitute from 20% to 80% of the total gas contained in the shales. With the increasing depth of shale gas occurrence, the share of free gas to sorbed gas increases, among others, due to the increase in temperature and surrounding pressure. Determining the share of free gas to sorbed gas in shale, depending on the depth of its deposition, is one of the key elements of recognizing the gas/sorption exchange processes of CO₂/CH₄, which are the basis of CO₂-ESGR technology. The main objective of the work was to identify the correlation between different forms of gas occurrence in rocks and the parameters describing the pore space of shales.Keywords: shale, CH₄, CO₂, shale gas, CO₂ -ESGR, pores structure
Procedia PDF Downloads 10836 Modification of Polyolefin Membrane Using Supercritical Carbon Dioxide for Redox Flow Batteries
Authors: Vadim V. Zefirov, Victor E. Sizov, Marina A. Pigaleva, Igor V. Elmanovich, Mikhail S. Kondratenko, Marat O. Gallyamov
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This work presents a novel method for treating porous hydrophobic polyolefin membranes using supercritical carbon dioxide that allows usage of the modified membrane in redox flow batteries with an aqueous electrolyte. Polyolefin membranes are well known and widely used, however, they cannot be used as separators in redox flow batteries with an aqueous electrolyte since they have insufficient wettability, and therefore do not provide sufficient proton conductivity. The main aim of the presented work was the development of hydrophilic composites based on cheap membranes and precursors. Supercritical fluid was used as a medium for the deposition of the hydrophilic phase on the hydrophobic surface of the membrane. Due to the absence of negative capillary effects in a supercritical medium, a homogeneous composite is obtained as a result of synthesis. The in-situ synthesized silicon oxide nanoparticles and the chitosan polymer layer act as the hydrophilic phase and not only increase the affinity of the membrane towards the electrolyte, but also reduce the pore size of the polymer matrix, which positively affects the ion selectivity of the membrane. The composite material obtained as a result of synthesis has enhanced hydrophilic properties and is capable of providing proton conductivity in redox flow batteries. The morphology of the obtained composites was characterized by electron microscopy. To analyze the phase composition, infrared spectroscopy was used. The hydrophilic properties were studied by water contact angle measurements. In addition, the proton conductivity and ion selectivity of the obtained samples were studied, and tests in real redox flow batteries were performed. As a result, modified membrane was characterised in detail and moreover it was shown that modified cheap polyolefin membranes have pronounced proton conductivity and high ion selectivity, so their performance in a real redox flow battery approaches expensive commercial analogues, reaching 70% of energy efficiency.Keywords: carbon dioxide, chitosan, polymer membrane, redox flow batteries, silica nanoparticles, supercritical fluid
Procedia PDF Downloads 153835 The Effect of a Probiotic Diet on htauE14 in a Rodent Model of Alzheimer’s Disease
Authors: C. Flynn, Q. Yuan, C. Reinhardt
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Alzheimer’s Disease (AD) is a progressive neurodegenerative disorder affecting broad areas of the cerebral cortex and hippocampus. More than 95% of AD cases are representative of sporadic AD, where both genetic and environmental risk factors play a role. The main pathological features of AD include the widespread deposition of amyloid-beta and neurofibrillary tau tangles in the brain. The earliest brain pathology related to AD has been defined as hyperphosphorylated soluble tau in the noradrenergic locus coeruleus (LC) neurons, characterized by Braak. However, the cause of this pathology and the ultimate progression of AD is not understood. Increasing research points to a connection between the gut microbiota and the brain, and mounting evidence has shown that there is a bidirectional interaction between the two, known as the gut-brain axis. This axis can allow for bidirectional movement of neuroinflammatory cytokines and pathogenic misfolded proteins, as seen in AD. Prebiotics and probiotics have been shown to have a beneficial effect on gut health and can strengthen the gut-barrier as well as the blood-brain barrier, preventing the spread of these pathogens across the gut-brain axis. Our laboratory has recently established a pretangle tau rat model, in which we selectively express pseudo-phosphorylated human tau (htauE14) in the LC neurons of TH-Cre rats. LC htauE14 produced pathological changes in rats resembling those of the preclinical AD pathology (reduced olfactory discrimination and LC degeneration). In this work, we will investigate the effects of pre/probiotic ingestion on AD behavioral deficits, blood inflammation/cytokines, and various brain markers in our experimental rat model of AD. Rats will be infused with an adeno-associated viral vector containing a human tau gene pseudophosphorylated at 14 sites (common in LC pretangles) into 2-3 month TH-Cre rats. Fecal and blood samples will be taken at pre-surgery, and various post-surgery time points. A collection of behavioral tests will be performed, and immunohistochemistry/western blotting techniques will be used to observe various biomarkers. This work aims to elucidate the relationship between gut health and AD progression by strengthening gut-brain relationship and aims to observe the overall effect on tau formation and tau pathology in AD brains.Keywords: alzheimer’s disease, aging, gut microbiome, neurodegeneration
Procedia PDF Downloads 137834 Finite Element Modelling of a 3D Woven Composite for Automotive Applications
Authors: Ahmad R. Zamani, Luigi Sanguigno, Angelo R. Maligno
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A 3D woven composite, designed for automotive applications, is studied using Abaqus Finite Element (FE) software suite. Python scripts were developed to build FE models of the woven composite in Complete Abaqus Environment (CAE). They can read TexGen or WiseTex files and automatically generate consistent meshes of the fabric and the matrix. A user menu is provided to help define parameters for the FE models, such as type and size of the elements in fabric and matrix as well as the type of matrix-fabric interaction. Node-to-node constraints were imposed to guarantee periodicity of the deformed shapes at the boundaries of the representative volume element of the composite. Tensile loads in three axes and biaxial loads in x-y directions have been applied at different Fibre Volume Fractions (FVFs). A simple damage model was implemented via an Abaqus user material (UMAT) subroutine. Existing tools for homogenization were also used, including voxel mesh generation from TexGen as well as Abaqus Micromechanics plugin. Linear relations between homogenised elastic properties and the FVFs are given. The FE models of composite exhibited balanced behaviour with respect to warp and weft directions in terms of both stiffness and strength.Keywords: 3D woven composite (3DWC), meso-scale finite element model, homogenisation of elastic material properties, Abaqus Python scripting
Procedia PDF Downloads 145833 Regulation of Differentiating Intramuscular Stromal Vascular Cells Isolated from Hanwoo Beef Cattle by Retinoic Acid and Calcium
Authors: Seong Gu Hwang, Young Kyoon Oh, Joseph F. dela Cruz
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Marbling, or intramuscular fat, has been consistently identified as one of the top beef quality problems. Intramuscular adipocytes distribute throughout the perimysial connective tissue of skeletal muscle and are the major site for the deposition of intramuscular fat, which is essential for the eating quality of meat. The stromal vascular fraction of the skeletal muscle contains progenitor cells that can be enhanced to differentiate to adipocytes and increase intramuscular fat. Primary cultures of bovine intramuscular stromal vascular cells were used in this study to elucidate the effects of extracellular calcium and retinoic acid concentration on adipocyte differentiation. Cell viability assay revealed that even at different concentrations of calcium and retinoic acid, there was no significant difference on cell viability. Monitoring of the adipocyte differentiation showed that bovine intramuscular stromal vascular cells cultured in a low concentration of extracellular calcium and retinoic acid had a better degree of fat accumulation. The mRNA and protein expressions of PPARγ, C/EBPα, SREBP-1c and aP2 were analyzed and showed a significant upregulation upon the reduction in the level of extracellular calcium and retinoic acid. The upregulation of these adipogenic related genes means that the decreasing concentration of calcium and retinoic acid is able to stimulate the adipogenic differentiation of bovine intramuscular stromal vascular cells. To further elucidate the effect of calcium, the expression level of calreticulin was measured. Calreticulin which is known to be an inhibitor of PPARγ was down regulated by the decreased level of calcium and retinoic acid in the culture media. The same tendency was observed on retinoic acid receptors RARα and CRABP-II. These receptors are recognized as adipogenic inhibitors, and the downregulation of their expression allowed a better level of differentiation in bovine intramuscular stromal vascular cells. In conclusion, data show that decreasing the level of extracellular calcium and retinoic acid can significantly promote adipogenesis in intramuscular stromal vascular cells of Hanwoo beef cattle. These findings may provide new insights in enhancing intramuscular adipogenesis and marbling in beef cattle.Keywords: calcium, calreticulin, hanwoo beef, retinoic acid
Procedia PDF Downloads 305832 Object-Based Flow Physics for Aerodynamic Modelling in Real-Time Environments
Authors: William J. Crowther, Conor Marsh
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Object-based flow simulation allows fast computation of arbitrarily complex aerodynamic models made up of simple objects with limited flow interactions. The proposed approach is universally applicable to objects made from arbitrarily scaled ellipsoid primitives at arbitrary aerodynamic attitude and angular rate. The use of a component-based aerodynamic modelling approach increases efficiency by allowing selective inclusion of different physics models at run-time and allows extensibility through the development of new models. Insight into the numerical stability of the model under first order fixed-time step integration schemes is provided by stability analysis of the drag component. The compute cost of model components and functions is evaluated and compared against numerical benchmarks. Model static outputs are verified against theoretical expectations and dynamic behaviour using falling plate data from the literature. The model is applied to a range of case studies to demonstrate the efficacy of its application in extensibility, ease of use, and low computational cost. Dynamically complex multi-body systems can be implemented in a transparent and efficient manner, and we successfully demonstrate large scenes with hundreds of objects interacting with diverse flow fields.Keywords: aerodynamics, real-time simulation, low-order model, flight dynamics
Procedia PDF Downloads 102831 Maximisation of Consumer Welfare in the Enforcement of Intellectual Property Rights in Competition Guidelines: The Malaysian Experience
Authors: Ida Madieha Abdul Ghani Azmi, Heng Gee Lim, Adlan Abdul Razak, Nasaruddin Abdul Rahman
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The objective of competition law is to maximise consumer welfare through the regulation of anti-competitive behaviour that results in the distortion of the market. Intellectual property law also seeks to enhance consumer welfare in the long run by encouraging the development of useful devices and processes. Nevertheless, in some circumstances, the IP owners behave in such a way that makes it difficult for rival companies to sell substitute products and technology in the market. Intellectual property owners may also reach a dominant position in the market such that they are able to dictate unfair terms and conditions on other market players. Among the two major categories of anti-competitive behavior is the use of horizontal and vertical agreement to constrain effective competition and abuse of dominant position. As a result, many countries have regulated the conduct of the IP owners that are considered as anti-competitive including the US, Canada, and Singapore. This paper visits the proposed IP Guidelines recently drafted by the Malaysian Competition Commission and investigates to what extent it resolves most of the anti-competitive behavior of the IP owners. The paper concludes by suggesting some of the rules that could be prescribed by the Competition Commission in order to maintain the relevancy of competition law as the main check against the abuse of rights by the intellectual property owners.Keywords: abuse of dominant position, consumer welfare, intellectual property rights, vertical and horizontal agreements
Procedia PDF Downloads 222830 Computational Fluid Dynamics Analysis of Cyclone Separator Performance Using Discrete Phase Model
Authors: Sandeep Mohan Ahuja, Gulshan Kumar Jawa
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Cyclone separators are crucial components in various industries tasked with efficiently separating particulate matter from gas streams. Achieving optimal performance hinges on a deep understanding of flow dynamics and particle behaviour within these separators. In this investigation, Computational Fluid Dynamics (CFD) simulations are conducted utilizing the Discrete Phase Model (DPM) to dissect the intricate flow patterns, particle trajectories, and separation efficiency within cyclone separators. The study delves into the influence of pivotal parameters like inlet velocity, particle size distribution, and cyclone geometry on separation efficiency. Through numerical simulations, a comprehensive comprehension of fluid-particle interaction phenomena within cyclone separators is attained, allowing for the assessment of solid collection efficiency across diverse operational conditions and geometrical setups. The insights gleaned from this study promise to advance our understanding of the complex interplay between fluid and particle within cyclone separators, thereby enabling optimization across a wide array of industrial applications. By harnessing the power of CFD simulations and the DPM, this research endeavours to furnish valuable insights for designing, operating, and evaluating the performance of cyclone separators, ultimately fostering greater efficiency and environmental sustainability within industrial processes.Keywords: cyclone separator, computational fluid dynamics, enhancing efficiency, discrete phase model
Procedia PDF Downloads 52829 Veering Pattern in Human Walking in Sighted and Blindfolded Conditions
Authors: Triloki Prasad, Subhankar Ghosh, Asis Goswami
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The information received from visual organ plays an important role in human locomotion and human beings generally veer from the straight line in the absence of visual cue. Since in case of visually impaired persons this support is unavailable they are expected to have a different type of locomotion behaviour than the sighted persons. Higher degree of veering can result in accident or injury during indoor and outdoor activities. Hence, it is important to know the degree of veering that may happen in case of a sighted individual loosing the visual input. The present study was conducted on fifty three volunteers who walked with open and closed eyes, at their comfortable pace, in a grid marked area of 17m by 10m space. The volunteers had to walk in a straight line from a central starting point during three trials and their walking path was marked with a pair of sponge absorbed with three different colours. All volunteers had walked expectedly in straight line during open eye condition but had varied degree of veering during closed eye state. The correlation between the first step side and the side of deviation was not significant in closed eye condition. The number of steps taken in open eye and closed eye condition were significantly different while travelling similar distances. This study reveals that sighted persons become cautious during walking if the visual cue is not available and they reduce the step length so there is increase in step number.Keywords: Closed eye, Open eye, Footprint, Veering
Procedia PDF Downloads 203828 Human Behaviour During an Earthquake: Descriptive Analysis on Indoor Video Recordings
Authors: Mazlum Çelik, Burcu Gürkan Ercan, Ahmet Ayaz, Hilal Yakut İpekoğlu, Furkan Baltacı, Mustafa Kurtoğlu, Bilge Kalkavan, Sinem Küçükyılmaz, Hikmet Çağrı Yardımcı, Şeyma Sevgican, Cemile Gökçe Elkovan, Bilal Çayır, Mehmet Emin Düzcan
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The earthquake research literature generally examines emotional, cognitive, and behavioral responses after an earthquake. Studies concerning the behavioral responses to earthquakes reveal that after the earthquake, people either flee in a panic or do not act according to the stereotype that they act irrationally and anti-socially and sometimes give rational and adaptive reactions. However, the rareness of research dealing with human behavior experiencing the earthquake moment makes it necessary to pay particular attention to these behavior patterns. In this direction, this study aims to examine human behavior indoors in case of rising earthquake intensity. In Turkey, located on geography in the earthquake zone, devastating earthquakes took place, such as in "Istanbul" with a magnitude of 7.4 in 1999 and in "Elazığ" with a magnitude of 6.8 in 2020. Occurred recently, the "Kahramanmaraş" earthquake affected 11 provinces, with a magnitude of 7.7 and 7.6 in 2023. In addition, there is expected to be a devastating earthquake in Istanbul, experts warn. For this reason, it is essential to understand human behavior for disaster risk. Management and pre-disaster preparedness to be effective and efficient and to take realistic measures to protect human life. Mazlum Çelik, Burcu Gürkan Ercan, Ahmet Ayaz, Hilal Yakut İpekoğlu, Furkan Baltacı, Mustafa Kurtoğlu, Bilge Kalkavan, Sinem Küçükyılmaz, Hikmet Çağrı Yardımcı, Şeyma Sevgican, Cemile Gökçe Elkovan, Bilal Çayır, Mehmet Emin Düzcan. In this study, which is currently part of a project supported by The Scientific and Technological Council of Turkey (TUBITAK), the indoor recordings during the earthquakes in Elazig on January 24, 2020, and in İzmir on October 30, 2020, are examined, and the people's behavior during the earthquake is analyzed. In this direction, video recordings taken from the YouTube archives of İzmir and Elazığ Disaster and Emergency Management Presidency (AFAD) Directorates and metropolitan municipalities are examined. The researchers have created an observation form in line with the information in the relevant literature to classify people's behavior during an earthquake. It is intended to determine the behavioral patterns by classifying according to the form and video analysis of the people heading toward the door, remaining stable, taking protective measures, turning to people, and engaging in "other" behaviors outside of these behaviors during the earthquake. A total of 60 video analyzes are carried out from Elazığ and İzmir. The descriptive statistic has been used with the SPSS 23.0 package program in the data analysis. It is found that in the event of an increase in the severity of the earthquake, unlike Elazığ, in İzmir, protective action is preferred to the act of remaining stable. In addition, it is observed that with the increase in the earthquake's intensity, women attempt to take more protective action while men head toward the door. In contrast, a rise is observed in the behavior of young people heading toward the door and taking protective actions, while there is a decrease in their behavior directing to people. These findings, unlike the literature, reveal that human behavior during earthquakes cannot be reduced to a single behavior pattern, such as drop-cover-hold-on. The results show that it is necessary to understand the behaviors of individuals during the earthquake and to develop practical policy proposals for combating earthquakes by considering sociocultural, geographical, and demographic variables.Keywords: descriptive analysis, earthquake, human behaviour, disaster policy.
Procedia PDF Downloads 103827 I Don’t Want to Have to Wait: A Study Into the Origins of Rule Violations at Rail Pedestrian Level Crossings
Authors: James Freeman, Andry Rakotonirainy
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Train pedestrian collisions are common and are the most likely to result in severe injuries and fatalities when compared to other types of rail crossing accidents. However, there is limited research that has focused on understanding the reasons why some pedestrians’ break level crossings rules, which limits the development of effective countermeasures. As a result, this study undertook a deeper exploration into the origins of risky pedestrian behaviour through structured interviews. A total of 40 pedestrians who admitted to either intentionally breaking crossing rules or making crossing errors participated in an in-depth telephone interview. Qualitative analysis was undertaken via thematic analysis that revealed participants were more likely to report deliberately breaking rules (rather than make errors), particular after the train had passed the crossing as compared to before it arrives. Predominant reasons for such behaviours were identified to be: calculated risk taking, impatience, poor knowledge of rules and low likelihood of detection. The findings have direct implications for the development of effective countermeasures to improve crossing safety (and managing risk) such as increasing surveillance and transit officer presence, as well as installing appropriate barriers that either deter or incapacitate pedestrians from violating crossing rules. This paper will further outline the study findings in regards to the development of countermeasures as well as provide direction for future research efforts in this area.Keywords: crossings, mistakes, risk, violations
Procedia PDF Downloads 415826 Structural Testing and the Finite Element Modelling of Anchors Loaded Against Partially Confined Surfaces
Authors: Ali Karrech, Alberto Puccini, Ben Galvin, Davide Galli
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This paper summarises the laboratory tests, numerical models and statistical approach developed to investigate the behaviour of concrete blocks loaded in shear through metallic anchors. This research is proposed to bridge a gap in the state of the art and practice related to anchors loaded against partially confined concrete surfaces. Eight concrete blocks (420 mm x 500 mm x 1000 mm) with 150 and/or 250 deep anchors were tested. The stainless-steel anchors of diameter 16 mm were bonded with HIT-RE 500 V4 injection epoxy resin and were subjected to shear loading against partially supported edges. In addition, finite element models were constructed to validate the laboratory tests and explore the influence of key parameters such as anchor depth, anchor distance from the edge, and compressive strength on the stability of the block. Upon their validation experimentally, the numerical results were used to populate, develop and interpret a systematic parametric study based on the Design of Experiment approach through the Box-Behnken design and Response Surface Methodology. An empirical model has been derived based on this approach, which predicts the load capacity with the desirable intervals of confidence.Keywords: finite element modelling, design of experiment, response surface methodology, Box-Behnken design, empirical model, interval of confidence, load capacity
Procedia PDF Downloads 24825 Accelerated Molecular Simulation: A Convolution Approach
Authors: Jannes Quer, Amir Niknejad, Marcus Weber
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Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling
Procedia PDF Downloads 328