Search results for: computational modeling

Authors: Maher Ali Rusho, Sudipta Halder

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The purpose of the study is to develop optimal solutions for models of parallel computing systems using the Java language. During the study, programmes were written for the examined models of parallel computing systems. The result of the parallel sorting code is the output of a sorted array of random numbers. When processing data in parallel, the time spent on processing and the first elements of the list of squared numbers are displayed. When processing requests asynchronously, processing completion messages are displayed for each task with a slight delay. The main results include the development of optimisation methods for algorithms and processes, such as the division of tasks into subtasks, the use of non-blocking algorithms, effective memory management, and load balancing, as well as the construction of diagrams and comparison of these methods by characteristics, including descriptions, implementation examples, and advantages. In addition, various specialised libraries were analysed to improve the performance and scalability of the models. The results of the work performed showed a substantial improvement in response time, bandwidth, and resource efficiency in parallel computing systems. Scalability and load analysis assessments were conducted, demonstrating how the system responds to an increase in data volume or the number of threads. Profiling tools were used to analyse performance in detail and identify bottlenecks in models, which improved the architecture and implementation of parallel computing systems. The obtained results emphasise the importance of choosing the right methods and tools for optimising parallel computing systems, which can substantially improve their performance and efficiency.

Keywords: algorithm optimisation, memory management, load balancing, performance profiling, asynchronous programming.

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Authors: Farzad Danaei, Yilmaz Akkaya

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In many civil engineering applications, especially in the construction of large concrete structures, the early age behavior of concrete has shown to be a crucial problem. The uneven rise in temperature within the concrete in these constructions is the fundamental issue for quality control. Therefore, developing accurate and fast temperature prediction models is essential. The thermal properties of concrete fluctuate over time as it hardens, but taking into account all of these fluctuations makes numerical models more complex. Experimental measurement of the thermal properties at the laboratory conditions also can not accurately predict the variance of these properties at site conditions. Therefore, specific heat capacity and the heat conductivity coefficient are two variables that are considered constant values in many of the models previously recommended. The proposed equations demonstrate that these two quantities are linearly decreasing as cement hydrates, and their value are related to the degree of hydration. The effects of changing the thermal conductivity and specific heat capacity values on the maximum temperature and the time it takes for concrete to reach that temperature are examined in this study using numerical sensibility analysis, and the results are compared to models that take a fixed value for these two thermal properties. The current study is conducted in 7 different mix designs of concrete with varying amounts of supplementary cementitious materials (fly ash and ground granulated blast furnace slag). It is concluded that the maximum temperature will not change as a result of the constant conductivity coefficient, but variable specific heat capacity must be taken into account, also about duration when a concrete's central node reaches its max value again variable specific heat capacity can have a considerable effect on the final result. Also, the usage of GGBFS has more influence compared to fly ash.

Keywords: early-age concrete, mass concrete, specific heat capacity, thermal conductivity coefficient

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Authors: Kakali Bhadra

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Binding of small molecules to DNA and recently to RNA, continues to attract considerable attention for developing effective therapeutic agents for control of gene expression. This work focuses towards understanding interaction of harmalol, a dihydro beta-carboline alkaloid, with different nucleic acid motifs viz. double stranded CT DNA, single stranded A-form poly(A), double-stranded A-form of poly(C)·poly(G) and clover leaf tRNAphe by different spectroscopic, calorimetric and molecular modeling techniques. Results of this study converge to suggest that (i) binding constant varied in the order of CT DNA > poly(C)·poly(G) > tRNAphe > poly(A), (ii) non-cooperative binding of harmalol to poly(C)·poly(G) and poly(A) and cooperative binding with CT DNA and tRNAphe, (iii) significant structural changes of CT DNA, poly(C)·poly(G) and tRNAphe with concomitant induction of optical activity in the bound achiral alkaloid molecules, while with poly(A) no intrinsic CD perturbation was observed, (iv) the binding was predominantly exothermic, enthalpy driven, entropy favoured with CT DNA and poly(C)·poly(G) while it was entropy driven with tRNAphe and poly(A), (v) a hydrophobic contribution and comparatively large role of non-polyelectrolytic forces to Gibbs energy changes with CT DNA, poly(C)·poly(G) and tRNAphe, and (vi) intercalated state of harmalol with CT DNA and poly(C)·poly(G) structure as revealed from molecular docking and supported by the viscometric data. Furthermore, with competition dialysis assay it was shown that harmalol prefers hetero GC sequences. All these findings unequivocally pointed out that harmalol prefers binding with ds CT DNA followed by ds poly(C)·poly(G), clover leaf tRNAphe and least with ss poly(A). The results highlight the importance of structural elements in these natural beta-carboline alkaloids in stabilizing different DNA and RNA of various motifs for developing nucleic acid based better therapeutic agents.

Keywords: calorimetry, docking, DNA/RNA-alkaloid interaction, harmalol, spectroscopy

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

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

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

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Authors: Alireza Monzavi Chaleshtari, Mahnaz Aliakbari Dehkordi, Nazila Esmaeili, Ahmad Alipour, Amin Asadi Hieh

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Headache disorders are one of the most common disorders of the nervous system and are associated with suffering, disability, and financial costs for patients. Mindfulness as a lifestyle, in line with human nature, has the ability to affect the emotional system, i.e. thoughts, body sensations, raw emotions and action impulses of people. The aim of this study was to test the fit of structural model of mindfulness and severity of headache mediated by resilience and perfectionism in patients with migraine. Methods: The statistical population of this study included all patients with migraine referred to neurologists in Tehran in the spring and summer of 1401. The inclusion criteria were diagnosis of migraine by a neurologist, not having mental disorders or other physical diseases, and having at least a diploma. According to the number of research variables, 180 people were selected by convenience sampling method, which online answered the Ahvaz perfectionism questionnaire (AMQ), Connor and Davidson resilience questionnaire (CD-RISC), Ahvaz migraine headache questionnaire (APS) and 5-factor mindfulness questionnaire ((MAAS). Data were analyzed using structural equation modeling and Amos software. Results: The results showed that the direct pathways of mindfulness were not significant for severe headache (P <0.05), but other direct pathways - mindfulness to resilience, mindfulness to perfectionism, resilience to severe headache and perfectionism to severe headache), Was significant (P <0.01). After modifying and removing the non-significant paths, the final model fitted. Mediating variables Resilience and perfectionism mediated all paths of predictor variables to the criterion. Conclusion: According to the findings of the present study, mindfulness in migraine patients reduces the severity of headache by promoting resilience and reducing perfectionism.

Keywords: migraine, headache severity, mindfulness, resilience, perfectionism

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Authors: Louise Moles, Steve Riley, Sarah D. Lichenstein, Marzieh Babaeianjelodar, Robert Kohler, Annie Cheng, Corey Horien Abigail Greene, Wenjing Luo, Jonathan Ahern, Bohan Xu, Yize Zhao, Chun Chieh Fan, R. Todd Constable, Sarah W. Yip

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Background: Risks for depression are myriad and include both genetic and brain-based factors. However, relationships between these systems are poorly understood, limiting understanding of disease etiology, particularly at the developmental level. Methods: We use a data-driven machine learning approach connectome-based predictive modeling (CPM) to identify functional connectivity signatures associated with polygenic risk scores for depression (DEP-PRS) among youth from the Adolescent Brain and Cognitive Development (ABCD) study across diverse brain states, i.e., during resting state, during affective working memory, during response inhibition, during reward processing. Results: Using 10-fold cross-validation with 100 iterations and permutation testing, CPM identified connectivity signatures of DEP-PRS across all examined brain states (rho’s=0.20-0.27, p’s<.001). Across brain states, DEP-PRS was positively predicted by increased connectivity between frontoparietal and salience networks, increased motor-sensory network connectivity, decreased salience to subcortical connectivity, and decreased subcortical to motor-sensory connectivity. Subsampling analyses demonstrated that model accuracies were robust across random subsamples of N’s=1,000, N’s=500, and N’s=250 but became unstable at N’s=100. Conclusions: These data, for the first time, identify neural networks of polygenic depression risk in a large sample of youth before the onset of significant clinical impairment. Identified networks may be considered potential treatment targets or vulnerability markers for depression risk.

Keywords: genetics, functional connectivity, pre-adolescents, depression

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Authors: Ikechukwu Ogeze Ukeje, Chinyere Ori Elom, Chukwudum Collins Umoke

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This study explores the challenges in the integration of Artificial Intelligence (AI) and Information and Communication Technology (ICT) practices in enhancing governance and sustainable solution modeling in higher education, focusing on Alex Ekwueme Federal University Ndufu-Alike (AE-FUNAI), Nigeria. In the context of a developing country like Nigeria, leveraging AI and ICT tools presents a unique opportunity to improve teaching, learning, administrative processes, and governance. The research aims to evaluate how AI and ICT technologies can contribute to sustainable educational practices, enhance decision-making processes, and improve engagement among key stakeholders: students, lecturers, and administrative staff. Students are involved to provide insights into their interactions with AI and ICT tools, particularly in learning and participation in governance. Lecturers’ perspectives will offer a view into how these technologies influence teaching, research, and curriculum development. Administrative staff will provide a crucial understanding of how AI and ICT tools can streamline operations, support data-driven governance, and enhance institutional efficiency. This study will use a mixed-method approach to collect both qualitative and quantitative data. The finding of this study is geared towards shaping the future of education in Nigeria and beyond by developing an Inclusive AI-governance Integration Framework (I-AIGiF) for enhanced performance in the system. Examining the roles of these stakeholder groups, this research could guide the development of policies for more effective AI and ICT integration, leading to sustainable educational innovation and governance.

Keywords: university administration, AI, higher education governance, education sustainability, ICT challenges

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Authors: Antonia Hoffmann, Andrea Stübner

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Resource scarcity and rising material prices are forcing companies to rethink their business models. The conventional linear system of economic growth and rising social needs further exacerbates the problem of resource scarcity. Therefore, it is necessary to separate economic growth from resource consumption. This can be achieved through the circular economy (CE), which focuses on sustainable product life cycles. However, companies face challenges in implementing CE into their businesses. Small and medium-sized enterprises are particularly affected by these problems, as they have a limited resource base. Collaboration and social interaction between different actors can help to overcome these obstacles. Based on a self-generated sample of 1,023 German small and medium-sized enterprises, we use a questionnaire to investigate the influence of social capital and its three dimensions - structural, relational, and cognitive capital - on the implementation of CE and the mediating effect of dynamic capabilities in explaining these relationships. Using regression analyses and structural equation modeling, we find that social capital is positively associated with CE implementation and dynamic capabilities partially mediate this relationship. Interestingly, our findings suggest that not all social capital dimensions are equally important for CE implementation. We theoretically and empirically explore the network forms of social capital and extend the CE literature by suggesting that dynamic capabilities help organizations leverage social capital to drive the implementation of CE practices. The findings of this study allow us to suggest several implications for managers and institutions. From a practical perspective, our study contributes to building circular production and service capabilities in small and medium-sized enterprises. Various CE activities can transform products and services to contribute to a better and more responsible world.

Keywords: circular economy, dynamic capabilities, SMEs, social capital

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

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

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

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

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

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

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Authors: Meghry Nazarian, Ibrahim Duyar

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Effective management of a diverse workforce in the United Arab Emirates (UAE) presents peculiar importance as two-thirds of residents are expatriates who have diverse ethnic and cultural backgrounds. Like any other organization in the country, UAE schools have become upmost diverse settings in the world. The purpose of this study was to examine whether principals’ cultural intelligence has direct and indirect (moderating) influences on teachers’ perceived diversity climate. A quantitative causal-comparative research design was employed to analyze the data. Participants included random samples of principals and teachers working in the private and charter schools in the Emirate of Abu Dhabi. The data-gathering online questionnaires included previously developed and validated scales as the measures of study variables. More specifically, the multidimensional short-form measure of Cultural Intelligence (CQ) and the diversity climate scale were used to measure the study variables. Multivariate statistics, including the analysis of multivariate analysis of variance (MANCOVA) and structural equation modeling (SEM), were employed to examine the relationships between the study variables. The preliminary analyses of data showed that principals and teachers have differing views of diversity management and climate in schools. Findings also showed that principals’ cultural intelligence has both direct and moderating influences on teachers’ perceived diversity climate. The study findings are expected to inform policymakers and practicing educational leaders in addressing diversity management in a country where the majority of the residents are the minority who have diverse ethnic and cultural backgrounds.

Keywords: diversity management, united arab emirates, school principals’ cultural intelligence (CQ), teachers’ perceived diversity climate

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

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

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

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

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

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

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Authors: Rajkumar Ghosh

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

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

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Authors: Dorcas Matowe

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Inequality in health care for racial and ethnic minorities continues to be a growing concern for many Americans. Some of the barriers hindering the elimination of health disparities include lack of insurance, socioeconomic status (SES), and racism. This study will specifically focus on the association between some of these factors- health care access, which includes insurance coverage and frequency of doctor visits, race, ethnicity, and health status. The purpose of this study will be to address the following questions: is having health insurance associated with increased doctor visits? Are racial and ethnic minorities with health insurance more or less likely to see a doctor? Is the association between having health insurance moderated by being an ethnic minority? Given the current implications of the 2010 Affordable Care Act, this study will highlight the need to prioritize health care access for minorities and confront institutional racism. Critical Race Theory (CRT) will demonstrate how racism has reinforced these health disparities. This quantitative study design will analyze secondary data from the 2015 Behavioral Risk Factor Surveillance System (BRFSS) questionnaire, a telephone survey conducted annually in all 50 states and three US territories by state health departments in conjunction with the Center for Disease Control (CDC). Non-identifying health-related data is gathered annually from over 400,000 adults 18 years and above about their health status and use of preventative services. Through Structural Equation Modeling (SEM), the relationship between the predictor variables of health care access, race, and ethnicity, the criterion variable of health status, and the latent variables of emotional support and life satisfaction will be examined. It is hypothesized that there will be an interaction between certain racial and ethnic minorities who went to see a doctor, had insurance coverage, experienced racism, and the quality of their health status, emotional support, and life satisfaction.

Keywords: ethnic minorities, health disparities, health access, racism

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Authors: Mohammad Aladwan

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Alzheimer’s disease (AD) is a widespread dementing illness with a complex and poorly understood etiology. An important role in improving our understanding of the AD process is the modeling of disease-associated changes in tau protein phosphorylation, a protein known to mediate events essential to the onset and progression of AD. A main feature of AD is the abnormal phosphorylation of tau protein and the presence of neurofibrillary tangles. In order to evaluate the respective roles of the microtubule-binding region (MTBR) and alternatively spliced exons in the N-terminal projection domains in AD, we have constructed SHSY-5Y cell lines that stably overexpress four different species of tau protein (4R2N, 4R0N, N(E-2), N(E+2)). Since the toxicity and spreading of tau lesions in AD depends on the interactions of tau with other proteins, we have performed a proteomic analysis of exosome-fraction interactomes for cell lysates and media samples that were isolated from SHSY-5Y cell lines. Functional analysis of tau interactomes based on gene ontology (GO) terms was performed using the String 10.5 database program. The highest number of exosomes proteomes and tau associated proteins were found with 4R2N isoform (2771 and 159) in cell lysate and they have a high strength of connectivity (78%) between proteins, while N(E-2) isoform in the media proteomes has the highest number of proteins and tau associated protein (1829 and 205). Moreover, known AD markers were significantly enriched in secreted interactomes relative to lysate interactomes in the SHSY-5Y cells of tau isoforms lacking exons 2 and 3 in the N-terminal. The lack of exon 2 (E-2) from tau protein can be mediated by tau secretion and spreading to different cells. Enriched functions in the secreted E-2 interactome include signaling and developmental pathways that have been linked to a) tau misprocessing and lesion development and b) tau secretion and which, therefore, could play novel roles in AD pathogenesis.

Keywords: Alzheimer's disease, dementia, tau protein, neurodegenration disease

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Authors: Samaneh Farokhirad, Fatemeh Ahmadpoor

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

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

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

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

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

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Authors: Ramin Mirzada, Takuya Maruyama

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Kabul is the heart of political, commercial, cultural, educational and social life in Afghanistan and the fifth fastest growing city in the world. Minimum income inclined most of Kabul residents to use public transport, especially buses, although there is no proper bus system, beside that there is no proper fare exist in Kabul city Due to wars. From 1992 to 2001 during civil wars, Kabul suffered damage and destruction of its transportation facilities including pavements, sidewalks, traffic circles, drainage systems, traffic signs and signals, trolleybuses and almost all of the public transport system (e.g. Millie bus). This research is mainly focused on Kabul city’s transportation system. In this research, the data used have been gathered by Japan International Cooperation Agency (JICA) in 2008 and this data will be used to find demand and fare structure, additionally a survey was done in 2016 to find satisfaction level of Kabul residents for fare structure. Aim of this research is to observe the demand for Large Buses, compare to the actual supply from the government, analyze the current fare structure and compare it with the proposed fare (distance based fare) structure which has already been analyzed. Outcome of this research shows that the demand of Kabul city residents for the public transport (Large Buses) exceeds from the current supply, so that current public transportation (Large Buses) is not sufficient to serve public transport in Kabul city, worth to be mentioned, that in order to overcome this problem, there is no need to build new roads or exclusive way for buses. This research proposes government to change the fare from fixed fare to distance based fare, invest on public transportation and increase the number of large buses so that the current demand for public transport is met.

Keywords: transportation, planning, public transport, large buses, Kabul, Afghanistan

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Authors: Jeries J. Abou-Hanna

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

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

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Authors: Chen Jun-Hong, He Pu, Tao Wen-Quan

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Proton exchange membrane fuel cell (PEMFC) is the most promising future energy source owing to its low operating temperature, high energy efficiency, high power density, and environmental friendliness. In this paper, a comprehensive PEMFC system control-oriented model is developed in the Matlab/Simulink environment, which includes the hydrogen supply subsystem, air supply subsystem, and thermal management subsystem. Besides, Improved Artificial Bee Colony (IABC) is used in the parameter identification of PEMFC semi-empirical equations, making the maximum relative error between simulation data and the experimental data less than 0.4%. Operation temperature is essential for PEMFC, both high and low temperatures are disadvantageous. In the thermal management subsystem, water pump and fan are both controlled with the PID controller to maintain the appreciate operation temperature of PEMFC for the requirements of safe and efficient operation. To improve the control effect further, fuzzy control is introduced to optimize the PID controller of the pump, and the Radial Basis Function (RBF) neural network is introduced to optimize the PID controller of the fan. The results demonstrate that Fuzzy-PID and RBF-PID can achieve a better control effect with 22.66% decrease in Integral Absolute Error Criterion (IAE) of T_st (Temperature of PEMFC) and 77.56% decrease in IAE of T_in (Temperature of inlet cooling water) compared with traditional PID. In the end, a novel thermal management structure is proposed, which uses the cooling air passing through the main radiator to continue cooling the secondary radiator. In this thermal management structure, the parasitic power dissipation can be reduced by 69.94%, and the control effect can be improved with a 52.88% decrease in IAE of T_in under the same controller.

Keywords: PEMFC system, parameter identification, temperature control, Fuzzy-PID, RBF-PID, parasitic power

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Authors: Lingju Wu, Hao Hua

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This paper presents a digital fashion production methodology and workflow based on fused deposition modeling additive manufacturing technology, as demonstrated through a 3D printed fashion show held at Southeast University in Nanjing, China. Unlike traditional fashion, 3D printed fashion allows for the creation of complex geometric shapes and unique structural designs, facilitating diverse reconfiguration and sustainable production of textile fabrics. The proposed methodology includes two components: morphogenesis and the 3D printing process. The morphogenesis part comprises digital design methods such as mesh deformation, structural reorganization, particle flow stretching, sheet partitioning, and spreading methods. The 3D printing process section includes three types of methods: sculptural objects, multi-material composite fabric, and self-forming composite fabrics. This paper focuses on multi-material composite fabrics and self-forming composite fabrics, both of which involve weaving fabrics with 3D-printed material sandwiches. Multi-material composite fabrics create specially tailored fabric from the original properties of the printing path and multiple materials, while self-forming fabrics apply pre-stress to the flat fabric and then print the sandwich, allowing the fabric's own elasticity to interact with the printed components and shape into a 3D state. The digital design method and workflow enable the integration of abstract sensual aesthetics and rational thinking, showcasing a digital aesthetic that challenges conventional handicraft workshops. Overall, this paper provides a comprehensive framework for the production of 3D-printed fashion, from concept to final product.

Keywords: digital fashion, composite fabric, self-forming structure, additive manufacturing, generating design

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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

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Authors: Jie Ji, Jing Xu, Yuehong Zhuang, Xiangqing Kang, Ying Qian, Ping Zhou, Di Xue

Abstract:

Background: In 2014, there were 28,341 health professionals in Pudong new area of Shanghai and the number per 1000 population was 5.199, 55.55% higher than that in 2006. But it was always less than the average number of health professionals per 1000 population in Shanghai from 2006 to 2014. Therefore, allocation planning for the health professionals in Pudong new area has become a high priority task in order to meet the future demands of health care. In this study, we constructed an objective-based system dynamics model to forecast the number of health professionals in Pudong new area of Shanghai in 2020. Methods: We collected the data from health statistics reports and previous survey of human resources in Pudong new area of Shanghai. Nine experts, who were from health administrative departments, public hospitals and community health service centers, were consulted to estimate the current and future status of nine variables used in the system dynamics model. Based on the objective of the number of health professionals per 1000 population (8.0) in Shanghai for 2020, the system dynamics model for health professionals in Pudong new area of Shanghai was constructed to forecast the number of health professionals needed in Pudong new area in 2020. Results: The system dynamics model for health professionals in Pudong new area of Shanghai was constructed. The model forecasted that there will be 37,330 health professionals (6.433 per 1000 population) in 2020. If the success rate of health professional recruitment changed from 20% to 70%, the number of health professionals per 1000 population would be changed from 5.269 to 6.919. If this rate changed from 20% to 70% and the success rate of building new beds changed from 5% to 30% at the same time, the number of health professionals per 1000 population would be changed from 5.269 to 6.923. Conclusions: The system dynamics model could be used to simulate and forecast the health professionals. But, if there were no significant changes in health policies and management system, the number of health professionals per 1000 population would not reach the objectives in Pudong new area in 2020.

Keywords: allocation planning, forecast, health professional, system dynamics

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Authors: M. N. Zelenin, V. S. Mikhailov, R. P. Zhivotovsky

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It is known that residual welding deformations give negative effect to processability and operational quality of welded structures, complicating their assembly and reducing strength. Therefore, selection of optimal technology, ensuring minimum welding deformations, is one of the main goals in developing a technology for manufacturing of welded structures. Through years, JSC SSTC has been developing a theory for estimation of welding deformations and practical activities for reducing and compensating such deformations during welding process. During long time a methodology was used, based on analytic dependence. This methodology allowed defining volumetric changes of metal due to welding heating and subsequent cooling. However, dependences for definition of structures deformations, arising as a result of volumetric changes of metal in the weld area, allowed performing calculations only for simple structures, such as units, flat sections and sections with small curvature. In case of complex 3D structures, estimations on the base of analytic dependences gave significant errors. To eliminate this shortage, it was suggested to use finite elements method for resolving of deformation problem. Here, one shall first calculate volumes of longitudinal and transversal shortenings of welding joints using method of analytic dependences and further, with obtained shortenings, calculate forces, which action is equivalent to the action of active welding stresses. Further, a finite-elements model of the structure is developed and equivalent forces are added to this model. Having results of calculations, an optimal sequence of assembly and welding is selected and special measures to reduce and compensate welding deformations are developed and taken.

Keywords: residual welding deformations, longitudinal and transverse shortenings of welding joints, method of analytic dependences, finite elements method

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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

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

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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

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Authors: Hajar Hajmohammadi, Paul Pfeffer, Anna De Simoni, Jim Cole, Chris Griffiths, Sally Hull, Benjamin Heydecker

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Background: There is strong interest in the relationship between short-term air pollution exposure and human health. Most studies in this field focus on serious health effects such as death or hospital admission, but air pollution exposure affects many people with less severe impacts, such as exacerbations of respiratory conditions. A lack of quantitative analysis and inconsistent findings suggest improved methodology is needed to understand these effectsmore fully. Method: We developed a time series regression model to quantify the relationship between daily NOₓ concentration and Asthma exacerbations requiring oral steroids from primary care settings. Explanatory variables include daily NOₓ concentration measurements extracted from 8 available background and roadside monitoring stations in east London and daily ambient temperature extracted for London City Airport, located in east London. Lags of NOx concentrations up to 21 days (3 weeks) were used in the model. The dependent variable was the daily number of oral steroid courses prescribed for GP registered patients with asthma in east London. A mixed distribution model was then fitted to the significant lags of the regression model. Result: Results of the time series modelling showed a significant relationship between NOₓconcentrations on each day and the number of oral steroid courses prescribed in the following three weeks. In addition, the model using only roadside stations performs better than the model with a mixture of roadside and background stations.

Keywords: air pollution, time series modeling, public health, road transport

Procedia PDF Downloads 146

Authors: Fameli Kyriaki-Maria, Assimakopoulos D. Vasiliki, Kotroni Vassiliki

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The Greater Athens Area (GAA) faces photochemical and particulate pollution episodes as a result of the combined effects of local pollutant emissions, regional pollution transport, synoptic circulation and topographic characteristics. The area has undergone significant changes since the Athens 2004 Olympic Games because of large scale infrastructure works that lead to the shift of population to areas previously characterized as rural, the increase of the traffic fleet and the operation of highways. However, no recent modelling studies have been performed due to the lack of an accurate, updated emission inventory. The photochemical modelling system MM5/CAMx was applied in order to study the photochemical and particulate pollution characteristics above the GAA for two distinct ten-day periods in the summer of 2006 and 2010, where air pollution episodes occurred. A new updated emission inventory was used based on official data. Comparison of modeled results with measurements revealed the importance and accuracy of the new Athens emission inventory as compared to previous modeling studies. The model managed to reproduce the local meteorological conditions, the daily ozone and particulates fluctuations at different locations across the GAA. Higher ozone levels were found at suburban and rural areas as well as over the sea at the south of the basin. Concerning PM10, high concentrations were computed at the city centre and the southeastern suburbs in agreement with measured data. Source apportionment analysis showed that different sources contribute to the ozone levels, the local sources (traffic, port activities) affecting its formation.

Keywords: photochemical modelling, urban pollution, greater Athens area, MM5/CAMx

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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 152