Search results for: electromagnetics fully-coupled dynamics

Authors: Anshu Siwach, Qianlai Zhuang, Ratul Baishya

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Context: This study focuses on the influence of moss cover and seasonality on soil microbial biomass and enzymatic activity in different Central Himalayan temperate forest types. Soil microbial biomass and enzymes are key indicators of microbial communities in soil and provide information on soil properties, microbial status, and organic matter dynamics. The activity of microorganisms in the soil varies depending on the vegetation type and environmental conditions. Therefore, this study aims to assess the effects of moss cover, seasons, and different forest types on soil microbial biomass carbon (SMBC), soil microbial biomass nitrogen (SMBN), and soil enzymatic activity in the Central Himalayas, Uttarakhand, India. Research Aim: The aim of this study is to evaluate the levels of SMBC, SMBN, and soil enzymatic activity in different temperate forest types under the influence of two ground covers (soil with and without moss cover) during the rainy and winter seasons. Question Addressed: This study addresses the following questions: 1. How does the presence of moss cover and seasonality affect soil microbial biomass and enzymatic activity? 2. What is the influence of different forest types on SMBC, SMBN, and enzymatic activity? Methodology: Soil samples were collected from different forest types during the rainy and winter seasons. The study utilizes the chloroform-fumigation extraction method to determine SMBC and SMBN. Standard methodologies are followed to measure enzymatic activities, including dehydrogenase, acid phosphatase, aryl sulfatase, β-glucosidase, phenol oxidase, and urease. Findings: The study reveals significant variations in SMBC, SMBN, and enzymatic activity under different ground covers, within the rainy and winter seasons, and among the forest types. Moss cover positively influences SMBC and enzymatic activity during the rainy season, while soil without moss cover shows higher values during the winter season. Quercus-dominated forests, as well as Cupressus torulosa forests, exhibit higher levels of SMBC and enzymatic activity, while Pinus roxburghii forests show lower levels. Theoretical Importance: The findings highlight the importance of considering mosses in forest management plans to improve soil microbial diversity, enzymatic activity, soil quality, and health. Additionally, this research contributes to understanding the role of lower plants, such as mosses, in influencing ecosystem dynamics. Conclusion: The study concludes that moss cover during the rainy season significantly influences soil microbial biomass and enzymatic activity. Quercus and Cupressus torulosa dominated forests demonstrate higher levels of SMBC and enzymatic activity, indicating the importance of these forest types in sustaining soil microbial diversity and soil health. Including mosses in forest management plans can improve soil quality and overall ecosystem dynamics.

Keywords: moss cover, seasons, soil enzymes, soil microbial biomass, temperate forest types

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Authors: Michal Lysek, Mike Danilovic, Jasmine Lihua Liu

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HMS Industrial Networks AB has been recognized as one of the most innovative companies in the industrial communication industry worldwide. The creation of their Anybus innovation during the 1990s contributed considerably to the company’s success. From inception, HMS’ employees were innovating for the purpose of creating new business (the creation phase). After the Anybus innovation, they began the process of internationalization (the commercialization phase), which in turn led them to concentrate on cost reduction, product quality, delivery precision, operational efficiency, and increasing growth (the growth phase). As a result of this transformation, performing new radical innovations have become more complicated. The purpose of our research was to explore the dynamics of innovation at HMS from the aspect of key actors, activities, and events, over the three phases, in order to understand what led to the creation of their Anybus innovation, and why it has become increasingly challenging for HMS to create new radical innovations for the future. Our research methodology was based on a longitudinal, retrospective study from the inception of HMS in 1988 to 2014, a single case study inspired by the grounded theory approach. We conducted 47 interviews and collected 1 024 historical documents for our research. Our analysis has revealed that HMS’ success in creating the Anybus, and developing a successful business around the innovation, was based on three main capabilities – cultivating customer relations on different managerial and organizational levels, inspiring business relations, and balancing complementary human assets for the purpose of business creation. The success of HMS has turned the management’s attention away from past activities of key actors, of their behavior, and how they influenced and stimulated the creation of radical innovations. Nowadays, they are rhetorically focusing on creativity and innovation. All the while, their real actions put emphasis on growth, cost reduction, product quality, delivery precision, operational efficiency, and moneymaking. In the process of becoming an international company, HMS gradually refocused. In so doing they became profitable and successful, but they also forgot what made them innovative in the first place. Fortunately, HMS’ management has come to realize that this is the case and they are now in search of recapturing innovation once again. Our analysis indicates that HMS’ management is facing several barriers to innovation related path dependency and other lock-in phenomena. HMS’ management has been captured, trapped in their mindset and actions, by the success of the past. But now their future has to be secured, and they have come to realize that moneymaking is not everything. In recent years, HMS’ management have begun to search for innovation once more, in order to recapture their past capabilities for creating radical innovations. In order to unlock their managerial perceptions of customer needs and their counter-innovation driven activities and events, to utilize the full potential of their employees and capture the innovation opportunity for the future.

Keywords: barriers to innovation, dynamics of innovation, in search of excellence and innovation, radical innovation

Procedia PDF Downloads 379

Authors: Mohamed Elmeshad

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During the mid-1990's Egypt had become obliged to implement the Economic Reform and Structural Adjustment Program that included broad economic liberalization, expansion of the private sector and a contraction the size of government spending. This coincided as well with attempts to appear more democratic and open to liberalizing public space and discourse. At the same time, economic pressures and the proliferation of social media access and activism had led to increased pressure to open a mediascape and remove it from the clutches of the government, which had monopolized print and broadcast mass media for over 4 decades by that point. However, the mechanisms that governed the privatization of mass media allowed for sustained government control, even through the prism of ostensibly privately owned newspapers and television stations. These mechanisms involve barriers to entry from a financial and security perspective, as well as operational capacities of distribution and access to means of production. The power dynamics between mass media establishments and the state were moulded during this period in a novel way. Power dynamics within media establishments had also formed under such circumstances. The changes in the country's political economy itself somehow mirrored these developments. This paper will examine these dynamics and shed light on the political economy of Egypt's newly privatized mass media in the early 2000's especially. Methodology: This study will rely on semi-structured interviews from individuals involved with these changes from the perspective of the media organizations. It also will map out the process of media privatization by looking at the administrative, operative and legislative institutions and contexts in order to attempt to draw conclusions on methods of control and the role of the state during the process of privatization. Finally, a brief discourse analysis will be necessary in order to aptly convey how these factors ultimately reflected on media output. Findings and conclusion: The development of Egyptian private, “independent” mirrored the trajectory of transitions in the country’s political economy. Liberalization of the economy meant that a growing class of business owners would explore opportunities that such new markets would offer. However the regime’s attempts to control access to certain forms of capital, especially in sectors such as the media affected the structure of print and broadcast media, as well as the institutions that would govern them. Like the process of liberalisation, much of the regime’s manoeuvring with regards to privatization of media had been haphazardly used to indirectly expand the regime and its ruling party’s ability to retain influence, while creating a believable façade of openness. In this paper, we will attempt to uncover these mechanisms and analyse our findings in ways that explain how the manifestations prevalent in the context of a privatizing media space in a transitional Egypt provide evidence of both the intentions of this transition, and the ways in which it was being held back.

Keywords: business, mass media, political economy, power, privatisation

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Authors: Sonia Besbes, Mahmoud El Hajem, Habib Ben Aissia, Jean Yves Champagne, Jacques Jay

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In this work, we present a computational study for the characterization of the flow in a rectangular bubble column. To simulate the dynamic characteristics of the flow, a three-dimensional transient numerical simulations based on a coupled discrete phase model (DPM) and Volume of Fluid (VOF) model are performed. Modeling of bubble column reactor is often carried out under the assumption of a flat liquid surface with a degassing boundary condition. However, the dynamic behavior of the top surface surmounting the liquid phase will to some extent influence the meandering oscillations of the bubble plume. Therefore it is important to capture the surface behavior, and the assumption of a flat surface may not be applicable. So, the modeling approach needs to account for a dynamic liquid surface induced by the rising bubble plume. The volume of fluid (VOF) model was applied for the liquid and top gas which both interacts with bubbles implemented with a discrete phase model. This model treats the bubbles as Lagrangian particles and the liquid and the top gas as Eulerian phases with a sharp interface. Two-way coupling between Eulerian phases and Lagrangian bubbles are accounted for in a single set continuous phase momentum equation for the mixture of the two Eulerian phases. The effect of gas flow rate on the dynamic and time-averaged flow properties was studied. The time averaged liquid velocity field predicted from simulations and from our previous PIV measurements shows that the liquid is entrained up flow in the wake of the bubbles and down flow near the walls. The simulated and measured vertical velocity profiles exhibit a reasonable agreement looking at the minimum velocity values near the walls and the maximum values at the column center.

Keywords: bubble column, computational fluid dynamics (CFD), coupled DPM and VOF model, hydrodynamics

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Authors: Chaitanya H. Acharya, Pavan Kumar P., Gopalakrishna Narayana

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In the realm of aerodynamics, numerous vehicles incorporate moving components to enhance their performance. For instance, airliners deploy hydraulically operated flaps and ailerons during take-off and landing, while Formula 1 racing cars utilize hydraulic tubes and actuators for various components, including the Drag Reduction System (DRS). The DRS, consisting of a rear wing and adjustable flaps, plays a crucial role in overtaking manoeuvres. The DRS has two positions: the default position with the flaps down, providing high downforce, and the lifted position, which reduces drag, allowing for increased speed and aiding in overtaking. Swift deployment of the DRS during races is essential for overtaking competitors. The fluid flow over the rear wing flap becomes intricate during deployment, involving flow reversal and operational changes, leading to unsteady flow physics that significantly influence aerodynamic characteristics. Understanding the drag and downforce during DRS deployment is crucial for determining race outcomes. While experiments can yield accurate aerodynamic data, they can be expensive and challenging to conduct across varying speeds. Computational Fluid Dynamics (CFD) emerges as a cost-effective solution to predict drag and downforce across a range of speeds, especially with the rapid deployment of the DRS. This study employs the finite volume-based solver Ansys Fluent, incorporating dynamic mesh motions and a turbulent model to capture the complex flow phenomena associated with the moving rear wing flap. A dedicated section for the rare wing-flap is considered in the present simulations, and the aerodynamics of these sections closely resemble S1223 aerofoils. Before delving into the simulations of the rare wing-flap aerofoil, numerical results undergo validation using experimental data from an NLR flap aerofoil case, encompassing different flap angles at two distinct angles of attack was carried out. The increase in flap angle as increase in lift and drag is observed for a given angle of attack. The simulation methodology for the rare-wing-flap aerofoil case involves specific time durations before lifting the flap. During this period, drag and downforce values are determined as 330 N and 1800N, respectively. Following the flap lift, a noteworthy reduction in drag to 55 % and a decrease in downforce to 17 % are observed. This understanding is critical for making instantaneous decisions regarding the deployment of the Drag Reduction System (DRS) at specific speeds, thereby influencing the overall performance of the Formula 1 racing car. Hence, this work emphasizes the utilization of dynamic mesh motion methodology to predict the aerodynamic characteristics during the deployment of the DRS in a Formula 1 racing car.

Keywords: DRS, CFD, drag, downforce, dynamics mesh motion

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Authors: Marianna Maiaru, Gregory M. Odegard

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During the processing of high-performance thermoset polymer matrix composites, chemical reactions occur during elevated pressure and temperature cycles, causing the constituent monomers to crosslink and form a molecular network that gradually can sustain stress. As the crosslinking process progresses, the material naturally experiences a gradual shrinkage due to the increase in covalent bonds in the network. Once the cured composite completes the cure cycle and is brought to room temperature, the thermal expansion mismatch of the fibers and matrix cause additional residual stresses to form. These compounded residual stresses can compromise the reliability of the composite material and affect the composite strength. Composite process modeling is greatly complicated by the multiscale nature of the composite architecture. At the molecular level, the degree of cure controls the local shrinkage and thermal-mechanical properties of the thermoset. At the microscopic level, the local fiber architecture and packing affect the magnitudes and locations of residual stress concentrations. At the macroscopic level, the layup sequence controls the nature of crack initiation and propagation due to residual stresses. The goal of this research is use molecular dynamics (MD) and finite element analysis (FEA) to predict the residual stresses in composite laminates and the corresponding effect on composite failure. MD is used to predict the polymer shrinkage and thermomechanical properties as a function of degree of cure. This information is used as input into FEA to predict the residual stresses on the microscopic level resulting from the complete cure process. Virtual testing is subsequently conducted to predict strength allowables. Experimental characterization is used to validate the modeling.

Keywords: molecular dynamics, finite element analysis, processing modeling, multiscale modeling

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Authors: Alp Arda

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Inspired by Nolan's ‘Interstellar’, this paper delves into speculative architecture, asking, ‘What if an architect could traverse time to study a city?’ It unveils the ‘Black-Hole Dimension,’ a groundbreaking concept that redefines urban identities beyond traditional boundaries. Moving past linear time narratives, this approach draws from the gravitational dynamics of black holes to enrich our understanding of urban and architectural progress. By envisioning cities and structures as influenced by black hole-like forces, it enables an in-depth examination of their evolution through time and space. The Black-Hole Dimension promotes a temporal exploration of architecture, treating spaces as narratives of their current state interwoven with historical layers. It advocates for viewing architectural development as a continuous, interconnected journey molded by cultural, economic, and technological shifts. This approach not only deepens our understanding of urban evolution but also empowers architects and urban planners to create designs that are both adaptable and resilient. Echoing themes from popular culture and science fiction, this methodology integrates the captivating dynamics of time and space into architectural analysis, challenging established design conventions. The Black-Hole Dimension champions a philosophy that welcomes unpredictability and complexity, thereby fostering innovation in design. In essence, the Black-Hole Dimension revolutionizes architectural thought by emphasizing space-time as a fundamental dimension. It reimagines our built environments as vibrant, evolving entities shaped by the relentless forces of time, space, and data. This groundbreaking approach heralds a future in architecture where the complexity of reality is acknowledged and embraced, leading to the creation of spaces that are both responsive to their temporal context and resilient against the unfolding tapestry of time.

Keywords: black-hole, timeline, urbanism, space and time, speculative architecture

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Authors: Temenuzhka Spasova, Nadya Yanakieva

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Snow modulates the hydrological cycle and influences the functioning of ecosystems and is a significant resource for many populations whose water is harvested from cold regions. Snow observations are important for validating climate models. The accumulation and rapid melt of snow are two of the most dynamical seasonal environmental changes on the Earth’s surface. The actuality of this research is related to the modern tendencies of the remote sensing application in the solution of problems of different nature in the ecological monitoring of the environment. The subject of the study is the dynamic during the different seasons on Livingstone Island, South Shetland Islands in Antarctica and on Svalbard in Arctic. The objects were analyzed and mapped according to the Еuropean Space Agency data (ESA), acquired by sensors Sentinel-1 SAR (Synthetic Aperture Radar), Sentinel 2 MSI and GIS. Results have been obtained for changes in snow coverage during the summer-winter transition and its dynamics in the two hemispheres. The data used is of high time-spatial resolution, which is an advantage when looking at the snow cover. The MSI images are with different spatial resolution at the Earth surface range. The changes of the environmental objects are shown with the SAR images and different processing approaches. The results clearly show that snow and snow melting can be best registered by using SAR data via hh- horizontal polarization. The effect of the researcher on aerospace data and technology enables us to obtain different digital models, structuring and analyzing results excluding the subjective factor. Because of the large extent of terrestrial snow coverage and the difficulties in obtaining ground measurements over cold regions, remote sensing and GIS represent an important tool for studying snow areas and properties from regional to global scales.

Keywords: climate changes, GIS, remote sensing, SAR images, snow coverage

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Authors: Kristina Nikolovska

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Social movements have become common in the Post Yugoslav cities. Consequently, the wave of activism has been considerably present in Skopje. Starting from 2009 the activist wave in Skopje emerged with the notion of the city. Diversity of initiatives appeared in the city in order to defend places that have been contested by the urban development project SK2014. The activist wave diffused into many different initiatives and diversity of issues. The result was unification in one massive movement in 2016, called 'The Colourful Revolution'. The paper explores the scope of activism in Skopje, with taking into consideration the influence of the spatial transformation, the project SK2014. Moreover, it examines the processes of spatiality into shaping the contention in Skopje, focusing on interdisciplinary and comprehensive approaches. Except the diversity of theoretical framework mainly founded on contentious politics theory and space elaboration from different perspectives, the study is founded on field work based on conducted interviews. Using an interdisciplinary approach and focusing on three main dimensions, the research contributes to understand the dynamics of the activist wave and importance of spatial processes in the creation of the contention in Skopje. Moreover, it elaborates the characteristics, possible effects, and reflections of the cycles of protests in Skopje. The main results of the research showed that dynamics of space is important in the creation of the activist wave in Skopje, moreover space context can give explanation about how opportunities diffuse and transformative power is created. The study contributed into deeper understanding of the importance of spatiality in contentious politics, it showed that in general contentions politics can benefit from deeper analyses of place specificity. Finally, the thesis opposes the traditional linear understanding of social movements, and proposes more dynamic, comprehensive, and sensitive elaboration.

Keywords: contentious politics, place, Skopje, SK2014, social movements, space

Procedia PDF Downloads 229

Authors: Marcio Mesquita, Diogo Henrique Morato de Moraes, Henrique Fonseca Elias de Oliveira, Rilner Alves Flores, Mateus Rodrigues Ferreira, Dalva Graciano Ribeiro

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This study aimed to analyze the movement of water in irrigated and non-irrigated rice (Oryza sativa L.) leaves, from the xylem to the stomata, through numerical simulations. Through three-dimensional modeling, it was possible to determine how the spacing of parenchyma cells and the permeability of these cells influence the apoplastic flow and the opening of the stomata. The thickness of the cuticle and the number of vascular bundles are greater in plants subjected to water stress, indicating an adaptive response of plants to environments with water deficit. In addition, numerical simulations revealed that the opening of the stomata, the permeability of the parenchyma cells and the cell spacing have significant impacts on the energy loss and the speed of water movement. It was observed that a more open stoma facilitates water flow, decreasing the resistance and energy required for transport, while higher levels of permeability reduce energy loss, indicating that a more permeable tissue allows for more efficient water transport. Furthermore, it was possible to note that stomatal aperture, parenchyma permeability and cell spacing are crucial factors in the efficient water management of plants, especially under water stress conditions. These insights are essential for the development of more effective agricultural management strategies and for the breeding of plant varieties that are more resistant to adverse growing conditions. Computed fluid dynamics has allowed us to overcome the limitations of conventional techniques by providing a means to visualize and understand the complex hydrodynamic processes within the vascular system of plants.

Keywords: numerical modeling, vascular anatomy, vascular hydrodynamics, xylem, Oryza sativa L.

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Authors: Jazim Sohail, Filipe Teixeira-Dias

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Mild traumatic brain injury (mTBI) within non-helmeted contact sports is a growing concern due to the serious risk of potential injury. Extensive research is being conducted looking into head kinematics in non-helmeted contact sports utilizing instrumented mouthguards that allow researchers to record accelerations and velocities of the head during and after an impact. This does not, however, allow the location of the impact on the head, and its magnitude and orientation, to be determined. This research proposes and validates two methods to quantify impact locations from instrumented mouthguard kinematic data, one using rigid body dynamics, the other utilizing machine learning. The rigid body dynamics technique focuses on establishing and matching moments from Euler’s and torque equations in order to find the impact location on the head. The methodology is validated with impact data collected from a lab test with the dummy head fitted with an instrumented mouthguard. Additionally, a Hybrid III Dummy head finite element model was utilized to create synthetic kinematic data sets for impacts from varying locations to validate the impact location algorithm. The algorithm calculates accurate impact locations; however, it will require preprocessing of live data, which is currently being done by cross-referencing data timestamps to video footage. The machine learning technique focuses on eliminating the preprocessing aspect by establishing trends within time-series signals from instrumented mouthguards to determine the impact location on the head. An unsupervised learning technique is used to cluster together impacts within similar regions from an entire time-series signal. The kinematic signals established from mouthguards are converted to the frequency domain before using a clustering algorithm to cluster together similar signals within a time series that may span the length of a game. Impacts are clustered within predetermined location bins. The same Hybrid III Dummy finite element model is used to create impacts that closely replicate on-field impacts in order to create synthetic time-series datasets consisting of impacts in varying locations. These time-series data sets are used to validate the machine learning technique. The rigid body dynamics technique provides a good method to establish accurate impact location of impact signals that have already been labeled as true impacts and filtered out of the entire time series. However, the machine learning technique provides a method that can be implemented with long time series signal data but will provide impact location within predetermined regions on the head. Additionally, the machine learning technique can be used to eliminate false impacts captured by sensors saving additional time for data scientists using instrumented mouthguard kinematic data as validating true impacts with video footage would not be required.

Keywords: head impacts, impact location, instrumented mouthguard, machine learning, mTBI

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Authors: Audrey Ngambia, Ondrej Masek, Valentina Erastova

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Biochar is an amorphous carbon-rich material generated from the pyrolysis of biomass with multifarious properties and functionality. Biochar has shown proven applications in the treatment of flue gas and organic and inorganic pollutants in soil and water/wastewater as a result of its multiple surface functional groups and porous structures. These properties have also shown potential in energy storage and carbon capture. The availability of diverse sources of biomass to produce biochar has increased interest in it as a sustainable and environmentally friendly material. The properties and porous structures of biochar vary depending on the type of biomass and high heat treatment temperature (HHT). Biochars produced at HHT between 400°C – 800°C generally have lower H/C and O/C ratios, higher porosities, larger pore sizes and higher surface areas with temperature. While all is known experimentally, there is little knowledge on the porous role structure and functional groups play on processes occurring at the atomistic scale, which are extremely important for the optimization of biochar for application, especially in the adsorption of gases. Atomistic simulations methods have shown the potential to generate such amorphous materials; however, most of the models available are composed of only carbon atoms or graphitic sheets, which are very dense or with simple slit pores, all of which ignore the important role of heteroatoms such as O, N, S and pore morphologies. Hence, developing realistic models that integrate these parameters are important to understand their role in governing adsorption mechanisms that will aid in guiding the design and optimization of biochar materials for target applications. In this work, molecular dynamics simulations in the isobaric ensemble are used to generate realistic biochar models taking into account experimentally determined H/C, O/C, N/C, aromaticity, micropore size range, micropore volumes and true densities of biochars. A pore generation approach was developed using virtual atoms, which is a Lennard-Jones sphere of varying van der Waals radius and softness. Its interaction via a soft-core potential with the biochar matrix allows the creation of pores with rough surfaces while varying the van der Waals radius parameters gives control to the pore-size distribution. We focused on microporosity, creating average pore sizes of 0.5 - 2 nm in diameter and pore volumes in the range of 0.05 – 1 cm3/g, which corresponds to experimental gas adsorption micropore sizes of amorphous porous biochars. Realistic biochar models with surface functionalities, micropore size distribution and pore morphologies were developed, and they could aid in the study of adsorption processes in confined micropores.

Keywords: biochar, heteroatoms, micropore size, molecular dynamics simulations, surface functional groups, virtual atoms

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Authors: Thomas Wetere

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Background: The coronavirus disease 2019 (COVID-19) pandemic (COVID-19) virus infection is a severe infectious disease with the highly transmissible variant, which become the global public health treat now. It has taken the life of more than 4 million people so far. What makes the disease the worst of all is no specific effective treatment available, its dynamics is not much researched and understood. Methodology: To end the global COVID-19 pandemic, implementation of multiple population-wide strategies, including vaccination, environmental factors, Government action, testing, and contact tracing, is required. In this article, a new mathematical model incorporating both temperature and government action to study the dynamics of the COVID-19 pandemic has been developed and comprehensively analysed. The model considers eight stages of infection: susceptible (S), infected Asymptomatic and Undetected(IAU ), infected Asymptomatic and detected(IAD), infected symptomatic and Undetected(ISU ), infected Symptomatic and detected(ISD), Hospitalized or threatened(H), Recovered(R) and Died(D). Results: The existence as well as non-negativity of the solution to the model is also verified, and the basic reproduction number is calculated. Besides, stability conditions are also checked, and finally, simulation results are compared with real data. The results demonstrates that effective government action will need to be combined with vaccination to end the ongoing COVID-19 pandemic. Conclusion: Vaccination and Government action are highly the crucial measures to control the COVID-19 pandemic. Besides, as the cost of vaccination might be high, we recommend an optimal control to reduce the cost and number of infected individuals. Moreover, in order to prevent COVID-19 pandemic, through the analysis of the model, the government must strictly manage the policy on COVID-19 and carry it out. This, in turn, helps for health campaigning and raising health literacy which plays a role to control the quick spread of the disease. We finally strongly believe that our study will play its own role in the current effort of controlling the pandemic.

Keywords: modeling, COVID-19, MCMC, stability

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Authors: Guillaume Craveur

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This study shows the opportunity to use numerical tools dedicated to Fire Safety Engineering for the Rolling Stock. Indeed, some lawful requirements can now be demonstrated by using numerical tools. The first part of this study presents the use of modelling evacuation tool to satisfy the criteria of evacuation time for the rolling stock. The buildingEXODUS software is used to model and simulate the evacuation of rolling stock. Firstly, in order to demonstrate the reliability of this tool to calculate the complete evacuation time, a comparative study was achieved between a real test and simulations done with buildingEXODUS. Multiple simulations are performed to capture the stochastic variations in egress times. Then, a new study is done to calculate the complete evacuation time of a train with the same geometry but with a different interior architecture. The second part of this study shows some applications of Computational Fluid Dynamics. This work presents the approach of a multi scales validation of numerical simulations of standardized tests with Fire Dynamics Simulations software developed by the National Institute of Standards and Technology (NIST). This work highlights in first the cone calorimeter test, described in the standard ISO 5660, in order to characterize the fire reaction of materials. The aim of this process is to readjust measurement results from the cone calorimeter test in order to create a data set usable at the seat scale. In the second step, the modelisation concerns the fire seat test described in the standard EN 45545-2. The data set obtained thanks to the validation of the cone calorimeter test was set up in the fire seat test. To conclude with the third step, after controlled the data obtained for the seat from the cone calorimeter test, a larger scale simulation with a real part of train is achieved.

Keywords: fire safety engineering, numerical tools, rolling stock, multi-scales validation

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Authors: Heiko Weiß, Andreas Meister, Christoph Ament, Nils Dreifke

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Linear actuators are deployed in a wide range of applications. This paper presents the modeling and system identification of a variable excited linear direct drive (LDD). The LDD is designed based on linear hybrid stepper technology exhibiting the characteristic tooth structure of mover and stator. A three-phase topology provides the thrust force caused by alternating strengthening and weakening of the flux of the legs. To achieve best possible synchronous operation, the phases are commutated sinusoidal. Despite the fact that these LDDs provide high dynamics and drive forces, noise emission limits their operation in calm workspaces. To overcome this drawback an additional excitation of the magnetic circuit is introduced to LDD using additional enabling coils instead of permanent magnets. The new degree of freedom can be used to reduce force variations and related noise by varying the excitation flux that is usually generated by permanent magnets. Hence, an identified simulation model is necessary to analyze the effects of this modification. Especially the force variations must be modeled well in order to reduce them sufficiently. The model can be divided into three parts: the current dynamics, the mechanics and the force functions. These subsystems are described with differential equations or nonlinear analytic functions, respectively. Ordinary nonlinear differential equations are derived and transformed into state space representation. Experiments have been carried out on a test rig to identify the system parameters of the complete model. Static and dynamic simulation based optimizations are utilized for identification. The results are verified in time and frequency domain. Finally, the identified model provides a basis for later design of control strategies to reduce existing force variations.

Keywords: force variations, linear direct drive, modeling and system identification, variable excitation flux

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Authors: Aarthi Sridhar, Henri Gavin, Karah Kelly

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Rolling Isolation Systems (RISs) are simple and effective means to mitigate earthquake hazards to equipment in critical and precious facilities, such as hospitals, network collocation facilities, supercomputer centers, and museums. The RIS works by isolating components acceleration the inertial forces felt by the subsystem. The RIS consists of two platforms with counter-facing concave surfaces (dishes) in each corner. Steel balls lie inside the dishes and allow the relative motion between the top and bottom platform. Formerly, a mathematical model for the dynamics of RISs was developed using Lagrange’s equations (LE) and experimentally validated. A new mathematical model was developed using Gauss’s Principle of Least Constraint (GPLC) and verified by comparing impulse response trajectories of the GPLC model and the LE model in terms of the peak displacements and accelerations of the top platform. Mathematical models for the RIS are tedious to derive because of the non-holonomic rolling constraints imposed on the system. However, using Gauss’s Principle of Least constraint to find the equations of motion removes some of the obscurity and yields a system that can be easily extended. Though the GPLC model requires more state variables, the equations of motion are far simpler. The non-holonomic constraint is enforced in terms of accelerations and therefore requires additional constraint stabilization methods in order to avoid the possibility that numerical integration methods can cause the system to go unstable. The GPLC model allows the incorporation of more physical aspects related to the RIS, such as contribution of the vertical velocity of the platform to the kinetic energy and the mass of the balls. This mathematical model for the RIS is a tool to predict the motion of the isolation platform. The ability to statistically quantify the expected responses of the RIS is critical in the implementation of earthquake hazard mitigation.

Keywords: earthquake hazard mitigation, earthquake isolation, Gauss’s Principle of Least Constraint, nonlinear dynamics, rolling isolation system

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Authors: Lydia Tan, Philippe Lemey, Lieselot Houspie, Marco Viveen, Darren Martin, Frank Coenjaerts

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Introduction: Human respiratory syncytial virus (hRSV) is the leading cause of severe respiratory tract infections in infants under the age of two. Genomic substitutions and related evolutionary dynamics of hRSV are of great influence on virus transmission behavior. The evolutionary patterns formed are due to a precarious interplay between the host immune response and RSV, thereby selecting the most viable and less immunogenic strains. Studying genomic profiles can teach us which genes and consequent proteins play an important role in RSV survival and transmission dynamics. Study design: In this study, genetic diversity and evolutionary rate analysis were conducted on 36 RSV subgroup B whole genome sequences and 37 subgroup A genome sequences. Clinical RSV isolates were obtained from nasopharyngeal aspirates and swabs of children between 2 weeks and 5 years old of age. These strains, collected during epidemic seasons from 2001 to 2011 in the Netherlands and Belgium by either conventional or 454-sequencing. Sequences were analyzed for genetic diversity, recombination events, synonymous/non-synonymous substitution ratios, epistasis, and translational consequences of mutations were mapped to known 3D protein structures. We used Bayesian statistical inference to estimate the rate of RSV genome evolution and the rate of variability across the genome. Results: The A and B profiles were described in detail and compared to each other. Overall, the majority of the whole RSV genome is highly conserved among all strains. The attachment protein G was the most variable protein and its gene had, similar to the non-coding regions in RSV, more elevated (two-fold) substitution rates than other genes. In addition, the G gene has been identified as the major target for diversifying selection. Overall, less gene and protein variability was found within RSV-B compared to RSV-A and most protein variation between the subgroups was found in the F, G, SH and M2-2 proteins. For the F protein mutations and correlated amino acid changes are largely located in the F2 ligand-binding domain. The small hydrophobic phosphoprotein and nucleoprotein are the most conserved proteins. The evolutionary rates were similar in both subgroups (A: 6.47E-04, B: 7.76E-04 substitution/site/yr), but estimates of the time to the most recent common ancestor were much lower for RSV-B (B: 19, A: 46.8 yrs), indicating that there is more turnover in this subgroup. Conclusion: This study provides a detailed description of whole RSV genome mutations, the effect on translation products and the first estimate of the RSV genome evolution tempo. The immunogenic G protein seems to require high substitution rates in order to select less immunogenic strains and other conserved proteins are most likely essential to preserve RSV viability. The resulting G gene variability makes its protein a less interesting target for RSV intervention methods. The more conserved RSV F protein with less antigenic epitope shedding is, therefore, more suitable for developing therapeutic strategies or vaccines.

Keywords: drug target selection, epidemiology, respiratory syncytial virus, RSV

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Authors: Yu-Wen Huang, Yi-Cheng Chiang

Abstract:

With urban development, lots of buildings are built around the city. The buildings always affect the urban wind environment. The accelerative situation of wind caused of buildings often makes pedestrians uncomfortable, even causes the accidents and dangers. Factors influencing pedestrian level wind including atmospheric boundary layer, wind direction, wind velocity, planting, building volume, geometric shape of the buildings and adjacent interference effects, etc. Planting has many functions including scraping and slowing urban heat island effect, creating a good visual landscape, increasing urban green area and improve pedestrian level wind. On the other hand, urban square is an important space element supporting the entrance to buildings, city landmarks, and activity collections, etc. The appropriateness of urban square environment usually dominates its success. This research focuses on the effect of tree-planting on the wind environment of urban square. This research studied the square belt of Taichung City Hall. Taichung City Hall is a cuboid building with a large mass opening. The square belt connects the front square, the central opening and the back square. There is often wind draft on the square belt. This phenomenon decreases the activities on the squares. This research applies tree-planting to improve the wind environment and evaluate the effects of two types of planting configuration. The Computational Fluid Dynamics (CFD) simulation analysis and extensive field measurements are applied to explore the improve efficiency of planting configuration on wind environment. This research compares efficiencies of different kinds of planting configuration, including the clustering array configuration and the dispersion, and evaluates the efficiencies by the SET*.

Keywords: micro-climate, wind environment, planting configuration, comfortableness, computational fluid dynamics (CFD)

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Authors: Rohit Agarwal, Mrityunjay K. Singh, Soma Ghosh, Ramesh Shankar, Biswajit Ghosh, Vinay V. Mahashabde

Abstract:

Thermo-mechanical treatment (TMT) of rebars is a critical process to impart sufficient strength and ductility to rebar. TMT rebars are produced by the Tempcore process, involves an 'in-line' heat treatment in which hot rolled bar (temperature is around 1080°C) is passed through water boxes where it is quenched under high pressure water jets (temperature is around 25°C). The quenching rate dictates composite structure consisting (four non-homogenously distributed phases of rebar microstructure) pearlite-ferrite, bainite, and tempered martensite (from core to rim). The ferrite and pearlite phases present at core induce ductility to rebar while martensitic rim induces appropriate strength. The TMT process is difficult to model as it brings multitude of complex physics such as heat transfer, highly turbulent fluid flow, multicomponent and multiphase flow present in the control volume. Additionally the presence of film boiling regime (above Leidenfrost point) due to steam formation adds complexity to domain. A coupled heat transfer and fluid flow model based on computational fluid dynamics (CFD) has been developed at product technology division of Tata Steel, India which efficiently predicts temperature profile and percentage martensite rim thickness of rebar during quenching process. The model has been validated with 16 mm rolling of New Bar mill (NBM) plant of Tata Steel Limited, India. Furthermore, based on the scenario analyses, optimal configuration of nozzles was found which helped in subsequent increase in rolling speed.

Keywords: boiling, critical heat flux, nozzles, thermo-mechanical treatment

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Authors: Elham Koohikerade, Silvio Jose Gumiere

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In this research, irrigation is highlighted as crucial for improving both the yield and quality of ‎potatoes due to their high sensitivity to soil moisture changes. The study presents a hybrid Long ‎Short-Term Memory (LSTM) model aimed at optimizing irrigation scheduling in potato fields in ‎Quebec City, Canada. This model integrates model-based and satellite-derived datasets to simulate ‎soil moisture content, addressing the limitations of field data. Developed under the guidance of the ‎Food and Agriculture Organization (FAO), the simulation approach compensates for the lack of direct ‎soil sensor data, enhancing the LSTM model's predictions. The model was calibrated using indices ‎like Surface Soil Moisture (SSM), Normalized Vegetation Difference Index (NDVI), Enhanced ‎Vegetation Index (EVI), and Normalized Multi-band Drought Index (NMDI) to effectively forecast ‎soil moisture reductions. Understanding soil moisture and plant development is crucial for assessing ‎drought conditions and determining irrigation needs. This study validated the spectral characteristics ‎of vegetation and soil using ECMWF Reanalysis v5 (ERA5) and Moderate Resolution Imaging ‎Spectrometer (MODIS) data from 2019 to 2023, collected from agricultural areas in Dolbeau and ‎Peribonka, Quebec. Parameters such as surface volumetric soil moisture (0-7 cm), NDVI, EVI, and ‎NMDI were extracted from these images. A regional four-year dataset of soil and vegetation moisture ‎was developed using a machine learning approach combining model-based and satellite-based ‎datasets. The LSTM model predicts soil moisture dynamics hourly across different locations and ‎times, with its accuracy verified through cross-validation and comparison with existing soil moisture ‎datasets. The model effectively captures temporal dynamics, making it valuable for applications ‎requiring soil moisture monitoring over time, such as anomaly detection and memory analysis. By ‎identifying typical peak soil moisture values and observing distribution shapes, irrigation can be ‎scheduled to maintain soil moisture within Volumetric Soil Moisture (VSM) values of 0.25 to 0.30 ‎m²/m², avoiding under and over-watering. The strong correlations between parcels suggest that a ‎uniform irrigation strategy might be effective across multiple parcels, with adjustments based on ‎specific parcel characteristics and historical data trends. The application of the LSTM model to ‎predict soil moisture and vegetation indices yielded mixed results. While the model effectively ‎captures the central tendency and temporal dynamics of soil moisture, it struggles with accurately ‎predicting EVI, NDVI, and NMDI.‎

Keywords: irrigation scheduling, LSTM neural network, remotely sensed indices, soil and vegetation ‎monitoring

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Authors: P. Brunne, K. Ciechowska, K. Gajc, K. Gawin, M. Gawin, M. Kania, J. Kindracki, Z. Kusznierewicz, D. Pączkowska, F. Perczyński, K. Pilarski, D. Rafało, E. Ryszawa, M. Sobiecki, I. Uwarowa

Abstract:

Big amount of space debris constitutes nowadays a real thread for operating space crafts; therefore the main purpose of PW-Sat2’ team was to create a system that could help cleanse the Earth’s orbit after each small satellites’ mission. After 4 years of development, the motorless, low energy consumption and low weight system has been created. During series of tests, the system has shown high reliable efficiency. The PW-Sat2’s deorbit system is a square-shaped sail which covers an area of 4m². The sail surface is made of 6 μm aluminized Mylar film which is stretched across 4 diagonally placed arms, each consisting of two C-shaped flat springs and enveloped in Mylar sleeves. The sail is coiled using a special, custom designed folding stand that provides automation and repeatability of the sail unwinding tests and placed in a container with inner diameter of 85 mm. In the final configuration the deorbit system weights ca. 600 g and occupies 0.6U (in accordance with CubeSat standard). The sail’s releasing system requires minimal amount of power based on thermal knife that burns out the Dyneema wire, which holds the system before deployment. The Sail is being pushed out of the container within a safe distance (20 cm away) from the satellite. The energy for the deployment is completely assured by coiled C-shaped flat springs, which during the release, unfold the sail surface. To avoid dynamic effects on the satellite’s structure, there is the rotational link between the sail and satellite’s main body. To obtain complete knowledge about complex dynamics of the deployment, a number of experiments have been performed in varied environments. The numerical model of the dynamics of the Sail’s deployment has been built and is still under continuous development. Currently, the integration of the flight model and Deorbit Sail is performed. The launch is scheduled for February 2018. At the same time, in cooperation with United Nations Office for Outer Space Affairs, sail models and requested facilities are being prepared for the sail deployment experiment under micro-gravity and low pressure conditions at Bremen Drop Tower, Germany. Results of those tests will provide an ultimate and wide knowledge about deployment in space environment to which system will be exposed during its mission. Outcomes of the numerical model and tests will be compared afterwards and will help the team in building a reliable and correct model of a very complex phenomenon of deployment of 4 c-shaped flat springs with surface attached. The verified model could be used inter alia to investigate if the PW-Sat2’s sail is scalable and how far is it possible to go with enlarging when creating systems for bigger satellites.

Keywords: cubesat, deorbitation, sail, space, debris

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Authors: Lanlan Xiao, Yang Liu, Shuo Chen, Bingmei Fu

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Most cancer-related deaths are due to metastasis. Metastasis is a complex, multistep processes including the detachment of cancer cells from the primary tumor and the migration to distant targeted organs through blood and/or lymphatic circulations. During hematogenous metastasis, the emigration of tumor cells from the blood stream through the vascular wall into the tissue involves arrest in the microvasculature, adhesion to the endothelial cells forming the microvessel wall and transmigration to the tissue through the endothelial barrier termed as extravasation. The narrow slit between endothelial cells that line the microvessel wall is the principal pathway for tumor cell extravasation to the surrounding tissue. To understand this crucial step for tumor hematogenous metastasis, we used Dissipative Particle Dynamics method to investigate an individual cell passing through a narrow slit numerically. The cell membrane was simulated by a spring-based network model which can separate the internal cytoplasm and surrounding fluid. The effects of the cell elasticity, cell shape and cell surface area increase, and slit size on the cell transmigration through the slit were investigated. Under a fixed driven force, the cell with higher elasticity can be elongated more and pass faster through the slit. When the slit width decreases to 2/3 of the cell diameter, the spherical cell becomes jammed despite reducing its elasticity modulus by 10 times. However, transforming the cell from a spherical to ellipsoidal shape and increasing the cell surface area only by 3% can enable the cell to pass the narrow slit. Therefore the cell shape and surface area increase play a more important role than the cell elasticity in cell passing through the narrow slit. In addition, the simulation results indicate that the cell migration velocity decreases during entry but increases during exit of the slit, which is qualitatively in agreement with the experimental observation.

Keywords: dissipative particle dynamics, deformability, surface area increase, cell migration

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Authors: Sara Mosallanejad, Bogdan Z. Dlugogorski, Jeff Gore, Mohammednoor Altarawneh

Abstract:

Ammonium nitrate (NH­₄NO₃, AN) is commonly used as the main component of AN emulsion and fuel oil (ANFO) explosives, that use extensively in civilian and mining operations for underground development and tunneling applications. The emulsion formulation and wettability of AN prills, which affect the physical stability and detonation of ANFO, highly depend on the surface tension, density, viscosity of the used liquid. Therefore, for engineering applications of this material, the determination of density and surface tension of concentrated aqueous solutions of AN is essential. The molecular dynamics (MD) simulation method have been used to investigate the density and the surface tension of high concentrated ammonium nitrate solutions; up to its solubility limit in water. Non-polarisable models for water and ions have carried out the simulations, and the electronic continuum correction model (ECC) uses a scaling of the charges of the ions to apply the polarisation implicitly into the non-polarisable model. The results of calculated density and the surface tension of the solutions have been compared to available experimental values. Our MD simulations show that the non-polarisable model with full-charge ions overestimates the experimental results while the reduce-charge model for the ions fits very well with the experimental data. Ions in the solutions show repulsion from the interface using the non-polarisable force fields. However, when charges of the ions in the original model are scaled in line with the scaling factor of the ECC model, the ions create a double ionic layer near the interface by the migration of anions toward the interface while cations stay in the bulk of the solutions. Similar ions orientations near the interface were observed when polarisable models were used in simulations. In conclusion, applying the ECC model to the non-polarisable force field yields the density and surface tension of the AN solutions with high accuracy in comparison to the experimental measurements.

Keywords: ammonium nitrate, electronic continuum correction, non-polarisable force field, surface tension

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Authors: Ticijana Prijon, Branko Ermenc

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Background: Blunt aortic trauma (BAT) includes various morphological changes that occur during deceleration, acceleration and/or body compression in traffic accidents. The various forms of BAT, from limited laceration of the intima to complete transection of the aorta, depends on the force acting on the vessel wall and the tolerance of the aorta to injury. The force depends on the change in velocity, the dynamics of the accident and of the seating position in the car. Tolerance to aortic injury depends on the anatomy, histological structure and pathomorphological alterations due to aging or disease of the aortic wall.An overview of the literature and medical documentation reveals that different terms are used to describe certain forms of BAT, which can lead to misinterpretation of findings or diagnoses. We therefore, propose a classification that would enable uniform systematic screening of all forms of BAT. We have classified BAT into three morphologycal types: TYPE I (intramural), TYPE II (transmural) and TYPE III (multiple) aortic ruptures with appropriate subtypes. Methods: All car accident casualties examined at the Institute of Forensic Medicine from 2001 to 2009 were included in this retrospective study. Autopsy reports were used to determine the occurrence of each morphological type of BAT in deceased drivers, front seat passengers and other passengers in cars and to define the morphology of BAT in relation to the accident dynamics and the age of the fatalities. Results: A total of 391 fatalities in car accidents were included in the study. TYPE I, TYPE II and TYPE III BAT were observed in 10,9%, 55,6% and 33,5%, respectively. The incidence of BAT in drivers, front seat and other passengers was 36,7%, 43,1% and 28,6%, respectively. In frontal collisions, the incidence of BAT was 32,7%, in lateral collisions 54,2%, and in other traffic accidents 29,3%. The average age of fatalities with BAT was 42,8 years and of those without BAT 39,1 years. Conclusion: Identification and early recognition of the risk factors of BAT following a traffic accident is crucial for successful treatment of patients with BAT. Front seat passengers over 50 years of age who have been injured in a lateral collision are the most at risk of BAT.

Keywords: aorta, blunt trauma, car accidents, morphology, risk factors

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Authors: Sharfi Dirar, Shihab Elhaj, Ahmed El Fatih

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Computational fluid dynamics were used to simulate and study the heated water boiler tube for both normal and rifled tube with a refinement of the mesh to check the convergence. The operation condition was taken from GARRI power station and used in a boundary condition accordingly. The result indicates the rifled tube has higher heat transfer efficiency than the normal tube.

Keywords: boiler tube, convergence check, normal tube, rifled tube

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Authors: Aniketh Ravukutam, Rajath Rao M., Pradyumna S. A.

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In the past few decades there has been great advancement in use of aerodynamics in cars. Now its use has been evident from commercial cars to race cars for achieving higher speeds, stability and efficiency. This paper focusses on studying the effects of aerodynamics in Formula Student car. These cars weigh around 200kgs with an average speed of 60kmph. With increasing competition every year, developing a competitive car is a herculean task. The race track comprises mostly of tight corners and little or no straights thus testing the car’s cornering capabilities. Higher cornering speeds can be achieved by increasing traction at the tires. Studying the aerodynamics helps in achieving higher traction without much addition in overall weight of car. The main focus is to develop an aerodynamic package involving front wing, under tray and body to obtain an optimum value of down force. The initial process involves the detail study of geometrical constraints mentioned in the rule book and calculating the limiting value of drag as per the engine specifications. The successive steps involve conduction of various iterations in ANSYS for selection of airfoils, deciding the number of elements, designing the nose for low drag, channelizing the flow under the body and obtain an optimum value of down force within the limits defined in the initial process. The final step involves design of model using these results in Virtual environment called OptimumLap® for detailed study of performance with and without the presence of aerodynamics. The CFD analysis results showed an overall down force of 377.44N with a drag of 164.08N. The corresponding parameters of the last model were applied in OptimumLap® and an improvement of 3.5 seconds in lap times was observed.

Keywords: aerodynamics, formula student, traction, front wing, undertray, body, rule book, drag, down force, virtual environment, computational fluid dynamics (CFD)

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Authors: Bing-Qing Lu, Hui-Tzu Min

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Recent research, supported by sociocultural theory, has shown that collaborative writing in the second language (L2) contexts afford students opportunities to interact with each other to co-construct knowledge during the co-composing process. To date, much research on pair interaction in L2 collaborative writing settings has centered on intermediate and advanced learners by using static categorization of pair interaction patterns. Little is known about the fluid nature of pair interaction during collaborative writing, especially among low-proficiency learners. This study, thus, is aimed to explore the interaction dynamics of low-proficiency L2 learners during collaborative writing via examining the interaction pattern, focus of interaction, and the language related episodes (LREs) of 5 low-proficiency L2 writers from Taiwan. Employing a micro-level functional analytical method to capture the changing nature of pair interaction dynamics, the researchers calculated the number of characters/words produced by each pair member during CW and then classified their utterances into four task related-aspects--content, organization, language use, and task management--to determine each pair member's relative contribution to different dimensions of the evolving text. The LREs were also identified and examined. The results show that, of the five pairs, three pairs changed their interaction patterns when discussing different aspects of writing. Regarding the focus of their interaction, all five pairs paid attention to content most, followed by language use, task management, and organization. They were able to successfully resolve the majority of language issues (75.2%) in LREs and use the correct forms in their writing. These findings lend support to the fluid nature of pairs’ interactions and the changing roles of L2 learners in collaborative writing and highlighted the necessity of examining learners’ interaction patterns from a micro-level perspective. These findings also support previous research that low-proficiency pairs are able to correctly revolve 2/3 of their produced LREs, suggesting that collaborative writing may also be suitable for L2 low-proficiency learners.

Keywords: collaborative writing, low-proficiency L2 learners, micro-level functional analysis, pair interaction pattern

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: Isadora Bugarin, Taygoara F. de Oliveira

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Binary fluids and emulsions, in general, are present in a vast range of industrial, medical, and scientific applications, showing complex behaviors responsible for defining the flow dynamics and the system operation. However, the literature describing those highlighted fluids in non-isothermal models is currently still limited. The present work brings a detailed investigation on droplet migration due to natural convection in square enclosure, aiming to clarify the effects of drop viscosity on the flow dynamics by showing how distinct viscosity ratios (droplet/ambient fluid) influence the drop motion and the final movement pattern kept on stationary regimes. The analysis was taken by observing distinct combinations of Rayleigh number, drop initial position, and viscosity ratios. The Navier-Stokes and Energy equations were solved considering the Boussinesq approximation in a laminar flow using the finite differences method combined with the Level Set method for binary flow solution. Previous results collected by the authors showed that the Rayleigh number and the drop initial position affect drastically the motion pattern of the droplet. For Ra ≥ 10⁴, two very marked behaviors were observed accordingly with the initial position: the drop can travel either a helical path towards the center or a cyclic circular path resulting in a closed cycle on the stationary regime. The variation of viscosity ratio showed a significant alteration of pattern, exposing a large influence on the droplet path, capable of modifying the flow’s behavior. Analyses on viscosity effects on the flow’s unsteady Nusselt number were also performed. Among the relevant contributions proposed in this work is the potential use of the flow initial conditions as a mechanism to control the droplet migration inside the enclosure.

Keywords: binary fluids, droplet motion, level set method, natural convection, viscosity

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Authors: Seyedeh Pardis Hosseini

Abstract:

With increased levels of clean and affordable water scarcity crises in many countries, wastewater treatment has been chosen as a viable method to produce freshwater for various consumptions. Even though reverse osmosis dominates the wastewater treatment market, forward osmosis (FO) processes have significant advantages, such as potentially using a renewable and low-grade energy source and improving water quality. FO is an osmotically driven membrane process that uses a high concentrated draw solution and a relatively low concentrated feed solution across a semi-permeable membrane. Among many novel FO membranes that have been introduced over the past decades, polybenzimidazole (PBI) membranes, a class of aromatic heterocyclic-based polymers, have shown high thermal and chemical stability because of their unique chemical structure. However, the studies reviewed indicate that the hydrophilicity of PBI membranes is comparatively low. Hence, there is an urgent need to develop novel FO membranes with modified PBI polymers to promote hydrophilicity. A few studies have been undertaken to improve the PBI hydrophilicity by fabricating mixed matrix polymeric membranes and surface modification. Thereby, in this study, two different sulfonated polybenzimidazole (SPBI) polymers with the same backbone but different functional groups, namely arylsulfonate PBI (PBI-AS) and propylsulfonate PBI (PBI-PS), are introduced as FO membranes and studied via the molecular dynamics (MD) simulation method. The FO simulation box consists of three distinct regions: a saltwater region, a membrane region, and a pure-water region. The pure-water region is situated at the upper part of the simulation box, while the saltwater region, which contains an aqueous salt solution of Na+ and Cl− ions along with water molecules, occupies the lower part of the simulation box. Specifically, the saltwater region includes 710 water molecules and 24 Na+ and 24 Cl− ions, resulting in a combined concentration of 10 weight percent (wt%). The pure-water region comprises 788 water molecules. Both the saltwater and pure-water regions have a density of 1.0 g/cm³. The membrane region, positioned between the saltwater and pure-water regions, is constructed from three types of polymers: PBI, PBI-AS, and PBI-PS, each consisting of three polymer chains with 30 monomers per chain. The structural and thermophysical properties of the polymers, water molecules, and Na+ and Cl− ions were analyzed using the COMPASS forcefield. All simulations were conducted using the BIOVIA Materials Studio 2020 software. By monitoring the variation in the number of water molecules over the simulation time within the saltwater region, the water permeability of the polymer membranes was calculated and subsequently compared. The results indicated that SPBI polymers exhibited higher water permeability compared to PBI polymers. This enhanced permeability can be attributed to the structural and compositional differences between SPBI and PBI polymers, which likely facilitate more efficient water transport through the membrane. Consequently, the adoption of SPBI polymers in the FO process is anticipated to result in significantly improved performance. This improvement could lead to higher water flux rates, better salt rejection, and overall more efficient use of resources in desalination and water purification applications.

Keywords: forward osmosis, molecular dynamics simulation, sulfonated polybenzimidazole, water permeability

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