Search results for: computacional fluids dynamics
3088 Torsional Vibration of Carbon Nanotubes via Nonlocal Gradient Theories
Authors: Mustafa Arda, Metin Aydogdu
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Carbon nanotubes (CNTs) have many possible application areas because of their superior physical properties. Nonlocal Theory, which unlike the classical theories, includes the size dependency. Nonlocal Stress and Strain Gradient approaches can be used in nanoscale static and dynamic analysis. In the present study, torsional vibration of CNTs was investigated according to nonlocal stress and strain gradient theories. Effects of the small scale parameters to the non-dimensional frequency were obtained. Results were compared with the Molecular Dynamics Simulation and Lattice Dynamics. Strain Gradient Theory has shown more weakening effect on CNT according to the Stress Gradient Theory. Combination of both theories gives more acceptable results rather than the classical and stress or strain gradient theory according to Lattice Dynamics.Keywords: torsional vibration, carbon nanotubes, nonlocal gradient theory, stress, strain
Procedia PDF Downloads 3893087 Simulation of a Three-Link, Six-Muscle Musculoskeletal Arm Activated by Hill Muscle Model
Authors: Nafiseh Ebrahimi, Amir Jafari
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The study of humanoid character is of great interest to researchers in the field of robotics and biomechanics. One might want to know the forces and torques required to move a limb from an initial position to the desired destination position. Inverse dynamics is a helpful method to compute the force and torques for an articulated body limb. It enables us to know the joint torques required to rotate a link between two positions. Our goal in this study was to control a human-like articulated manipulator for a specific task of path tracking. For this purpose, the human arm was modeled with a three-link planar manipulator activated by Hill muscle model. Applying a proportional controller, values of force and torques applied to the joints were calculated by inverse dynamics, and then joints and muscle forces trajectories were computed and presented. To be more accurate to say, the kinematics of the muscle-joint space was formulated by which we defined the relationship between the muscle lengths and the geometry of the links and joints. Secondary, the kinematic of the links was introduced to calculate the position of the end-effector in terms of geometry. Then, we considered the modeling of Hill muscle dynamics, and after calculation of joint torques, finally, we applied them to the dynamics of the three-link manipulator obtained from the inverse dynamics to calculate the joint states, find and control the location of manipulator’s end-effector. The results show that the human arm model was successfully controlled to take the designated path of an ellipse precisely.Keywords: arm manipulator, hill muscle model, six-muscle model, three-link lodel
Procedia PDF Downloads 1423086 Modelling the Effect of Distancing and Wearing of Face Masks on Transmission of COVID-19 Infection Dynamics
Authors: Nurudeen Oluwasola Lasisi
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The COVID-19 is an infection caused by coronavirus, which has been designated as a pandemic in the world. In this paper, we proposed a model to study the effect of distancing and wearing masks on the transmission of COVID-19 infection dynamics. The invariant region of the model is established. The COVID-19 free equilibrium and the reproduction number of the model were obtained. The local and global stability of the model is determined using the linearization technique method and Lyapunov method. It was found that COVID-19 free equilibrium state is locally asymptotically stable in feasible region Ω if R₀ < 1 and globally asymptomatically stable if R₀ < 1, otherwise unstable if R₀ > 1. More so, numerical analysis and simulations of the dynamics of the COVID-19 infection are presented.Keywords: distancing, reproduction number, wearing of mask, local and global stability, modelling, transmission
Procedia PDF Downloads 1383085 Development of Geo-computational Model for Analysis of Lassa Fever Dynamics and Lassa Fever Outbreak Prediction
Authors: Adekunle Taiwo Adenike, I. K. Ogundoyin
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Lassa fever is a neglected tropical virus that has become a significant public health issue in Nigeria, with the country having the greatest burden in Africa. This paper presents a Geo-Computational Model for Analysis and Prediction of Lassa Fever Dynamics and Outbreaks in Nigeria. The model investigates the dynamics of the virus with respect to environmental factors and human populations. It confirms the role of the rodent host in virus transmission and identifies how climate and human population are affected. The proposed methodology is carried out on a Linux operating system using the OSGeoLive virtual machine for geographical computing, which serves as a base for spatial ecology computing. The model design uses Unified Modeling Language (UML), and the performance evaluation uses machine learning algorithms such as random forest, fuzzy logic, and neural networks. The study aims to contribute to the control of Lassa fever, which is achievable through the combined efforts of public health professionals and geocomputational and machine learning tools. The research findings will potentially be more readily accepted and utilized by decision-makers for the attainment of Lassa fever elimination.Keywords: geo-computational model, lassa fever dynamics, lassa fever, outbreak prediction, nigeria
Procedia PDF Downloads 933084 Understanding Nanocarrier Efficacy in Drug Delivery Systems Using Molecular Dynamics
Authors: Maedeh Rahimnejad, Bahman Vahidi, Bahman Ebrahimi Hoseinzadeh, Fatemeh Yazdian, Puria Motamed Fath, Roghieh Jamjah
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Introduction: The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Computational models can be used to accelerate experimental steps and control the high cost of experiments. Methods: In this work, to better understand the interaction of anti-cancer drug and the nanocarrier with the cell membrane, we have done molecular dynamics simulation using NAMD. We have chosen paclitaxel for the drug molecule and dipalmitoylphosphatidylcholine (DPPC) as a natural phospholipid nanocarrier. Results: Next, center of mass (COM) between molecules and the van der Waals interaction energy close to the cell membrane has been analyzed. Furthermore, the simulation results of the paclitaxel interaction with the cell membrane and the interaction of DPPC as a nanocarrier loaded by the drug with the cell membrane have been compared. Discussion: Analysis by molecular dynamics (MD) showed that not only the energy between the nanocarrier and the cell membrane is low, but also the center of mass amount decreases in the nanocarrier and the cell membrane system during the interaction; therefore they show significantly better interaction in comparison to the individual drug with the cell membrane.Keywords: anti-cancer drug, center of mass, interaction energy, molecular dynamics simulation, nanocarrier
Procedia PDF Downloads 2993083 Calculating Non-Unique Sliding Modes for Switched Dynamical Systems
Authors: Eugene Stepanov, Arkadi Ponossov
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Ordinary differential equations with switching nonlinearities constitute a very useful tool in many applications. The solutions of such equations can usually be calculated analytically if they cross the discontinuities transversally. Otherwise, one has trajectories that slides along the discontinuity, and the calculations become less straightforward in this case. For instance, one of the problems one faces is non-uniqueness of the sliding modes. In the presentation, it is proposed to apply the theory of hybrid dynamical systems to calculate the solutions that are ‘hidden’ in the discontinuities. Roughly, one equips the underlying switched system with an explicitly designed discrete dynamical system (‘automaton’), which governs the dynamics of the switched system. This construction ‘splits’ the dynamics, which, as it is shown in the presentation, gives uniqueness of the resulting hybrid trajectories and at the same time provides explicit formulae for them. Projecting the hybrid trajectories back onto the original continuous system explains non-uniqueness of its trajectories. The automaton is designed with the help of the attractors of the specially constructed adjoint dynamical system. Several examples are provided in the presentation, which supports the efficiency of the suggested scheme. The method can be of interest in control theory, gene regulatory networks, neural field models and other fields, where switched dynamics is a part of the analysis.Keywords: hybrid dynamical systems, singular perturbation analysis, sliding modes, switched dynamics
Procedia PDF Downloads 1623082 Complexity in a Leslie-Gower Delayed Prey-Predator Model
Authors: Anuraj Singh
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The complex dynamics is explored in a prey predator system with multiple delays. The predator dynamics is governed by Leslie-Gower scheme. The existence of periodic solutions via Hopf bifurcation with respect to delay parameters is established. To substantiate analytical findings, numerical simulations are performed. The system shows rich dynamic behavior including chaos and limit cycles.Keywords: chaos, Hopf bifurcation, stability, time delay
Procedia PDF Downloads 3263081 The Role of Group Dynamics in Creativity: A Study Case from Italy
Authors: Sofya Komarova, Frashia Ndungu, Alessia Gavazzoli, Roberta Mineo
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Modern society requires people to be flexible and to develop innovative solutions to unexpected situations. Creativity refers to the “interaction among aptitude, process, and the environment by which an individual or group produces a perceptible product that is both novel and useful as defined within a social context”. It allows humans to produce novel ideas, generate new solutions, and express themselves uniquely. Only a few scientific studies have examined group dynamics' influence on individuals' creativity. There exist some gaps in the research on creative thinking, such as the fact that collaborative effort frequently results in the enhanced production of new information and knowledge. Therefore, it is critical to evaluate creativity via social settings. The study aimed at exploring the group dynamics of young adults in small group settings and the influence of these dynamics on their creativity. The study included 30 participants aged 20 to 25 who were attending university after completing a bachelor's degree. The participants were divided into groups of three, in gender homogenous and heterogeneous groups. The groups’ creative task was tied to the Lego mosaic created for the Scintillae laboratory at the Reggio Children Foundation. Group dynamics were operationalized into patterns of behaviors classified into three major categories: 1) Social Interactions, 2) Play, and 3) Distraction. Data were collected through audio and video recording and observation. The qualitative data were converted into quantitative data using the observational coding system; then, they were analyzed, revealing correlations between behaviors using median points and averages. For each participant and group, the percentages of represented behavior signals were computed. The findings revealed a link between social interaction, creative thinking, and creative activities. Other findings revealed that the more intense the social interaction, the lower the amount of creativity demonstrated. This study bridges the research gap between group dynamics and creativity. The approach calls for further research on the relationship between creativity and social interaction.Keywords: group dynamics, creative thinking, creative action, social interactions, group play
Procedia PDF Downloads 1273080 Investigation of Chlorophylls a and b Interaction with Inner and Outer Surfaces of Single-Walled Carbon Nanotube Using Molecular Dynamics Simulation
Authors: M. Dehestani, M. Ghasemi-Kooch
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In this work, adsorption of chlorophylls a and b pigments in aqueous solution on the inner and outer surfaces of single-walled carbon nanotube (SWCNT) has been studied using molecular dynamics simulation. The linear interaction energy algorithm has been used to calculate the binding free energy. The results show that the adsorption of two pigments is fine on the both positions. Although there is the close similarity between these two pigments, their interaction with the nanotube is different. This result is useful to separate these pigments from one another. According to interaction energy between the pigments and carbon nanotube, interaction between these pigments-SWCNT on the inner surface is stronger than the outer surface. The interaction of SWCNT with chlorophylls phytol tail is stronger than the interaction of SWCNT with porphyrin ring of chlorophylls.Keywords: adsorption, chlorophyll, interaction, molecular dynamics simulation, nanotube
Procedia PDF Downloads 2353079 Molecular Dynamics Simulations of the Structural, Elastic, and Thermodynamic Properties of Cubic AlBi
Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou
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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition
Procedia PDF Downloads 3053078 A Postcolonial Feminist Exploration of Zulu Girl Child’s Position and Gender Dynamics in Religio-Cultural Context
Authors: G. T. Ntuli
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This paper critically examines the gender dynamics of a Zulu girl child in her religio-cultural context from the postcolonial feminist perspective. As one of the former colonized ethnic groups in the South African context, the Zulu tribe used to have particular and contextual religio-cultural ways of a girl’s upbringing. This included traditional and cultural norms that any member of the community could not infringe without serious repercussions from the community members. However, the postcolonial social position of a girl child within this community became ambiguous and unpredictable due to colonial changes that enhanced gender dynamics that propelled tribal communities into deeper patriarchal structures. In the empirical study conducted within the Zulu context, which investigated the retrieval of ubuntombi (virginity) as a Zulu cultural heritage, identity and sex education as a path to adulthood, it was found that a Zulu girl child’s social position is geared towards double oppression due to gender dynamics that she experiences in her lifetime. It is these gender dynamics that are examined in this paper from the postcolonial feminist perspective. These gender dynamics are at play from the birth of a girl child, developmental stage to puberty and marriage rituals. These rituals and religio-cultural practices are meant to shape and mold a ‘good woman’ in the Zulu cultural context but social gender inequality that elevates males over females propel women social status into life denying peripheral positions. Consequently, in the place of a ‘good woman’ in the communal view, an oppressed and dehumanized woman becomes the outcome of such gender dynamics, more often treated with contempt, despised and violated in many demeaning ways. These do not only leave women economically and socio-politically impoverished, but also having to face violence of all kinds such as domestic, emotional, sexual and gender-based violence that are increasingly becoming a scourge in some of the sub-Saharan African countries including South Africa. It is for this reason that this paper becomes significant, not only within the Zulu context where the research was conducted, but also in all the countries that practice and promote patriarchal tendencies in the name of religio-cultural practices. There is a need for a different outlook as to what it means to be a ‘good woman’ in the cultural context, because if the goodness of a woman is determined by life denying cultural practices, such practices need to be deconstructed and discarded.Keywords: feminist, gender dynamics, postcolonial, religio-cultural, Zulu girl child
Procedia PDF Downloads 1563077 Computational Fluid Dynamics Study on Water Soot Blower Direction in Tangentially Fired Pulverized-Coal Boiler
Authors: Teewin Plangsrinont, Wasawat Nakkiew
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In this study, computational fluid dynamics (CFD) was utilized to simulate and predict the path of water from water soot blower through an ambient flow field in 300-megawatt tangentially burned pulverized coal boiler that utilizes a water soot blower as a cleaning device. To predict the position of the impact of water on the opposite side of the water soot blower under identical conditions, the nozzle size and water flow rate were fixed in this investigation. The simulation findings demonstrated a high degree of accuracy in predicting the direction of water flow to the boiler's water wall tube, which was validated by comparison to experimental data. Results show maximum deviation value of the water jet trajectory is 10.2 percent.Keywords: computational fluid dynamics, tangentially fired boiler, thermal power plant, water soot blower
Procedia PDF Downloads 2093076 Analysis of Dynamics Underlying the Observation Time Series by Using a Singular Spectrum Approach
Authors: O. Delage, H. Bencherif, T. Portafaix, A. Bourdier
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The main purpose of time series analysis is to learn about the dynamics behind some time ordered measurement data. Two approaches are used in the literature to get a better knowledge of the dynamics contained in observation data sequences. The first of these approaches concerns time series decomposition, which is an important analysis step allowing patterns and behaviors to be extracted as components providing insight into the mechanisms producing the time series. As in many cases, time series are short, noisy, and non-stationary. To provide components which are physically meaningful, methods such as Empirical Mode Decomposition (EMD), Empirical Wavelet Transform (EWT) or, more recently, Empirical Adaptive Wavelet Decomposition (EAWD) have been proposed. The second approach is to reconstruct the dynamics underlying the time series as a trajectory in state space by mapping a time series into a set of Rᵐ lag vectors by using the method of delays (MOD). Takens has proved that the trajectory obtained with the MOD technic is equivalent to the trajectory representing the dynamics behind the original time series. This work introduces the singular spectrum decomposition (SSD), which is a new adaptive method for decomposing non-linear and non-stationary time series in narrow-banded components. This method takes its origin from singular spectrum analysis (SSA), a nonparametric spectral estimation method used for the analysis and prediction of time series. As the first step of SSD is to constitute a trajectory matrix by embedding a one-dimensional time series into a set of lagged vectors, SSD can also be seen as a reconstruction method like MOD. We will first give a brief overview of the existing decomposition methods (EMD-EWT-EAWD). The SSD method will then be described in detail and applied to experimental time series of observations resulting from total columns of ozone measurements. The results obtained will be compared with those provided by the previously mentioned decomposition methods. We will also compare the reconstruction qualities of the observed dynamics obtained from the SSD and MOD methods.Keywords: time series analysis, adaptive time series decomposition, wavelet, phase space reconstruction, singular spectrum analysis
Procedia PDF Downloads 1043075 Performance Analysis of Air Conditioning System Working on the Vapour Compression Refrigeration Cycle under Magnetohydrodynamic Influence
Authors: Nikhil S. Mane, Mukund L. Harugade, Narayan V. Hargude, Vishal P. Patil
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The fluids exposed to magnetic field can enhance the convective heat transfer by inducing secondary convection currents due to Lorentz force. The use of magnetohydrodynamic (MHD) forces in power generation and mass transfer is increasing steadily but its application to enhance the convective currents in fluids needed to be explored. The enhancement in convective heat transfer using MHD forces can be employed in heat exchangers, cooling of molten metal, vapour compression refrigeration (VCR) systems etc. The effective increase in the convective heat transfer without any additional energy consumption will lead to the energy efficient heat exchanging devices. In this work, the effect of MHD forces on the performance of air conditioning system working on the VCR system is studied. The refrigerant in VCR system is exposed to the magnetic field which influenced the flow of refrigerant. The different intensities of magnets are used on the different liquid refrigerants and investigation on performance of split air conditioning system is done under different loading conditions. The results of this research work show that the application of magnet on refrigerant flow has positive influence on the coefficient of performance (COP) of split air conditioning system. It is also observed that with increasing intensity of magnetic force the COP of split air conditioning system also increases.Keywords: magnetohydrodynamics, heat transfer enhancement, VCRS, air conditioning, refrigeration
Procedia PDF Downloads 2113074 Investigation of Interaction between Interferons and Polyethylene Glycol Using Molecular Dynamics Simulation
Authors: M. Dehestani, F. Kamali, M. Klantari Pour, L. Zeidabadi-Nejad
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Chemical bonding between polyethylene glycol (PEG) with pharmaceutical proteins called pegylation is one of the most effective methods of improving the pharmacological properties. The covalent attachment of polyethylene glycol (PEG) to proteins will increase their pharmacologic properties. For the formation of a combination of pegylated protein should first be activated PEG and connected to the protein. Interferons(IFNs) are a family of cytokines which show antiviral effects in front of the biological and are responsible for setting safety system. In this study, the nature and properties of the interaction between active positions of IFNs and polyethylene glycol have been investigated using molecular dynamics simulation. The main aspect of this theoretical work focuses on the achievement of valuable data on the reaction pathways of PEG-IFNs and the transition state energy. Our results provide a new perspective on the interactions, chemical properties and reaction pathways between IFNs and PEG.Keywords: interaction, interferons, molecular dynamics simulation, polyethylene glycol
Procedia PDF Downloads 2413073 Real-Time Image Encryption Using a 3D Discrete Dual Chaotic Cipher
Authors: M. F. Haroun, T. A. Gulliver
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In this paper, an encryption algorithm is proposed for real-time image encryption. The scheme employs a dual chaotic generator based on a three dimensional (3D) discrete Lorenz attractor. Encryption is achieved using non-autonomous modulation where the data is injected into the dynamics of the master chaotic generator. The second generator is used to permute the dynamics of the master generator using the same approach. Since the data stream can be regarded as a random source, the resulting permutations of the generator dynamics greatly increase the security of the transmitted signal. In addition, a technique is proposed to mitigate the error propagation due to the finite precision arithmetic of digital hardware. In particular, truncation and rounding errors are eliminated by employing an integer representation of the data which can easily be implemented. The simple hardware architecture of the algorithm makes it suitable for secure real-time applications.Keywords: chaotic systems, image encryption, non-autonomous modulation, FPGA
Procedia PDF Downloads 5063072 Population Dynamics of Juvenile Dusky Groupers, Epinephelus Marginatus: "Lowe, 1834" From Two Sites in Terceira Island, Azores, Portugal
Authors: Regina Streltsov
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The Archipelago of the Azores in the NE Atlantic is a hot spot of marine biodiversity, both pelagic and demersal. Epinephelus marginatus is a solitary species commonly observed in these waters, with distinct territorial/residential behaviors from their post- larva and juvenile stages to the adult phase. Being commercially high valued species, about 13% of all groupers (Family Epinephelidae) face an increasing pressure that has produced known impacts in both the abundance and distribution of this group of fishes. Epinephelus marginatus is currently assessed by the IUCN as a vulnerable species. Dusky gropers inhabit rocky bottoms from shallow waters down to 200 m. Juveniles are usually found in shallow shoreline waters. Population dynamics of juveniles can lead to a better understanding of the competition for resources and predation and further conservation measures that must be taken upon dusky groupers. This study is carried out in rocky reefs from two sheltered bays on the south and north coast of the island in two different spots with four sampling sites in total. Using Transects individuals are counted at the peak of high tide and all abiotic factors are recorded. Our goal is to complete a statistically significant number of observations in order to detail these populations and to better understand their dynamics and dimension.Keywords: Azores, dusky groupers, Epinephelus marginatus, population dynamics
Procedia PDF Downloads 1573071 Numerical Model to Study Calcium and Inositol 1,4,5-Trisphosphate Dynamics in a Myocyte Cell
Authors: Nisha Singh, Neeru Adlakha
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Calcium signalling is one of the most important intracellular signalling mechanisms. A lot of approaches and investigators have been made in the study of calcium signalling in various cells to understand its mechanisms over recent decades. However, most of existing investigators have mainly focussed on the study of calcium signalling in various cells without paying attention to the dependence of calcium signalling on other chemical ions like inositol-1; 4; 5 triphosphate ions, etc. Some models for the independent study of calcium signalling and inositol-1; 4; 5 triphosphate signalling in various cells are present but very little attention has been paid by the researchers to study the interdependence of these two signalling processes in a cell. In this paper, we propose a coupled mathematical model to understand the interdependence of inositol-1; 4; 5 triphosphate dynamics and calcium dynamics in a myocyte cell. Such studies will provide the deeper understanding of various factors involved in calcium signalling in myocytes, which may be of great use to biomedical scientists for various medical applications.Keywords: calcium signalling, coupling, finite difference method, inositol 1, 4, 5-triphosphate
Procedia PDF Downloads 2923070 Mechanical Properties of Carbon Nanofiber Reinforced Polymer Composites-Molecular Dynamics Approach
Authors: Sumit Sharma, Rakesh Chandra, Pramod Kumar, Navin Kumar
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Molecular dynamics (MD) simulation has been used to study the effect of carbon nanofiber (CNF) volume fraction (Vf) and aspect ratio (l/d) on mechanical properties of CNF reinforced polypropylene (PP) composites. Materials Studio 5.5 has been used as a tool for finding the modulus and damping in composites. CNF composition in PP was varied by volume from 0 to 16%. Aspect ratio of CNF was varied from l/d=5 to l/d=100. To the best of the knowledge of the authors, till date there is no study, either experimental or analytical, which predict damping for CNF-PP composites at the nanoscale. Hence, this will be a valuable addition in the area of nanocomposites. Results show that with only 2% addition by volume of CNF in PP, E11 increases 748%. Increase in E22 is very less in comparison to the increase in E11. With increase in CNF aspect ratio (l/d) till l/d=60, the longitudinal loss factor (η11) decreases rapidly. Results of this study have been compared with those available in literature.Keywords: carbon nanofiber, elasticity, mechanical properties, molecular dynamics
Procedia PDF Downloads 4843069 Inverse Dynamics of the Mould Base of Blow Molding Machines
Authors: Vigen Arakelian
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This paper deals with the study of devices for displacement of the mould base of blow-molding machines. The displacement of the mould in the studied case is carried out by a linear actuator, which ensures the descent of the mould base and by extension springs, which return the letter in the initial position. The aim of this paper is to study the inverse dynamics of the device for displacement of the mould base of blow-molding machines and to determine its optimum parameters for higher rate of production. In the other words, it is necessary to solve the inverse dynamic problem to find the equation of motion linking applied forces with displacements. This makes it possible to determine the stiffness coefficient of the spring to turn the mold base back to the initial position for a given time. The obtained results are illustrated by a numerical example. It is shown that applying a spring with stiffness returns the mould base of the blow molding machine into the initial position in 0.1 sec.Keywords: design, mechanisms, dynamics, blow-molding machines
Procedia PDF Downloads 1533068 AI Predictive Modeling of Excited State Dynamics in OPV Materials
Authors: Pranav Gunhal., Krish Jhurani
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This study tackles the significant computational challenge of predicting excited state dynamics in organic photovoltaic (OPV) materials—a pivotal factor in the performance of solar energy solutions. Time-dependent density functional theory (TDDFT), though effective, is computationally prohibitive for larger and more complex molecules. As a solution, the research explores the application of transformer neural networks, a type of artificial intelligence (AI) model known for its superior performance in natural language processing, to predict excited state dynamics in OPV materials. The methodology involves a two-fold process. First, the transformer model is trained on an extensive dataset comprising over 10,000 TDDFT calculations of excited state dynamics from a diverse set of OPV materials. Each training example includes a molecular structure and the corresponding TDDFT-calculated excited state lifetimes and key electronic transitions. Second, the trained model is tested on a separate set of molecules, and its predictions are rigorously compared to independent TDDFT calculations. The results indicate a remarkable degree of predictive accuracy. Specifically, for a test set of 1,000 OPV materials, the transformer model predicted excited state lifetimes with a mean absolute error of 0.15 picoseconds, a negligible deviation from TDDFT-calculated values. The model also correctly identified key electronic transitions contributing to the excited state dynamics in 92% of the test cases, signifying a substantial concordance with the results obtained via conventional quantum chemistry calculations. The practical integration of the transformer model with existing quantum chemistry software was also realized, demonstrating its potential as a powerful tool in the arsenal of materials scientists and chemists. The implementation of this AI model is estimated to reduce the computational cost of predicting excited state dynamics by two orders of magnitude compared to conventional TDDFT calculations. The successful utilization of transformer neural networks to accurately predict excited state dynamics provides an efficient computational pathway for the accelerated discovery and design of new OPV materials, potentially catalyzing advancements in the realm of sustainable energy solutions.Keywords: transformer neural networks, organic photovoltaic materials, excited state dynamics, time-dependent density functional theory, predictive modeling
Procedia PDF Downloads 1173067 Investigation and Analysis of Vortex-Induced Vibrations in Sliding Gate Valves Using Computational Fluid Dynamics
Authors: Kianoosh Ahadi, Mustafa Ergil
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In this study, the event of vibrations caused by vortexes and the distribution of induced hydrodynamic forces due to vortexes on the sliding gate valves has been investigated. For this reason, a sliding valve with the help of computational fluid dynamics (CFD) software was simulated in two-dimensional )2D(, where the flow and turbulence equations were solved for three different valve openings (full, half, and 16.7 %) models. The variety of vortexes formed within the vicinity of the valve structure was investigated based on time where the trend of fluctuations and their occurrence regions have been detected. From the gathered solution dataset of the numerical simulations, the pressure coefficient (CP), the lift force coefficient (CL), the drag force coefficient (CD), and the momentum coefficient due to hydrodynamic forces (CM) were examined, and relevant figures were generated were from these results, the vortex-induced vibrations were analyzed.Keywords: induced vibrations, computational fluid dynamics, sliding gate valves, vortexes
Procedia PDF Downloads 1203066 Scrutiny and Solving Analytically Nonlinear Differential at Engineering Field of Fluids, Heat, Mass and Wave by New Method AGM
Authors: Mohammadreza Akbari, Sara Akbari, Davood Domiri Ganji, Pooya Solimani, Reza Khalili
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As all experts know most of engineering system behavior in practical are nonlinear process (especially heat, fluid and mass, etc.) and analytical solving (no numeric) these problems are difficult, complex and sometimes impossible like (fluids and gas wave, these problems can't solve with numeric method, because of no have boundary condition) accordingly in this symposium we are going to exposure a innovative approach which we have named it Akbari-Ganji's Method or AGM in engineering, that can solve sets of coupled nonlinear differential equations (ODE, PDE) with high accuracy and simple solution and so this issue will be emerged after comparing the achieved solutions by Numerical method (Runge-Kutte 4th) and so compare to other methods such as HPM, ADM,… and exact solutions. Eventually, AGM method will be proved that could be created huge evolution for researchers, professors and students (engineering and basic science) in whole over the world, because of AGM coding system, so by using this software we can analytically solve all complicated linear and nonlinear differential equations, with help of that there is no difficulty for solving nonlinear differential equations(ODE and PDE). In this paper, we investigate and solve 4 types of the nonlinear differential equation with AGM method : 1-Heat and fluid, 2-Unsteady state of nonlinear partial differential, 3-Coupled nonlinear partial differential in wave equation, and 4-Nonlinear integro-differential equation.Keywords: new method AGM, sets of coupled nonlinear equations at engineering field, waves equations, integro-differential, fluid and thermal
Procedia PDF Downloads 5463065 A Transfer Function Representation of Thermo-Acoustic Dynamics for Combustors
Authors: Myunggon Yoon, Jung-Ho Moon
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In this paper, we present a transfer function representation of a general one-dimensional combustor. The input of the transfer function is a heat rate perturbation of a burner and the output is a flow velocity perturbation at the burner. This paper considers a general combustor model composed of multiple cans with different cross sectional areas, along with a non-zero flow rate.Keywords: combustor, dynamics, thermoacoustics, transfer function
Procedia PDF Downloads 3813064 Lattice Dynamics of (ND4Br)x(KBr)1-x Mixed Crystals
Authors: Alpana Tiwari, N. K. Gaur
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We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). The dynamical matrix of ETSM has been applied to compute the phonon frequencies of orientationally disordered mixed crystal (ND4Br)x(KBr)1-x in (q00), (qq0) and (qqq) symmetry directions for compositions 0.10≤x≤0.50 at T=300K.These frequencies are plotted as a function of wave vector k. An unusual acoustic mode softening is found along symmetry directions (q00) and (qq0) as a result of translation-rotation coupling.Keywords: orientational glass, phonons, TR-coupling, lattice dynamics
Procedia PDF Downloads 3053063 Influence of Different Sports on the Taste Perception and Acceptability of a Commercial Sports Drink among University Student-Athletes
Authors: Jana Daher, Ammar Olabi, Elie-Jacques Fares, Samer Kharrroubi, Tarek Gherbal
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It has been previously suggested that the perception and acceptability of fluids significantly varies between exercise and non-exercise situations. The study investigates the influence of different types of sports on the taste perception and acceptability of a commercial sports drink. A sample of Gatorade – red orange flavor was evaluated pre and post exercise by 34 male university athletes (20 weightlifters, 14 runners) recruited from the American University of Beirut. Urine samples were collected from the participants to test for hydration. Sensory testing examined the change in the intensity of sweetness, saltiness, sourness, and the thirst-quenching ability of the drink as well as its acceptability with respect to the type of sport practiced. Results indicated that the acceptability of the drink increased as the hydration status of the athletes decreased (p<0.01). No significant change was found in the perception of the sensory attributes between exercise and non-exercise conditions. However, there were significant differences between the two sports groups in the ratings of the thirst-quenching ability of the drink where runners’ ratings increased after exercise while weightlifters’ ratings decreased after exercise (p<0.01). These findings suggest that exercise has a larger effect on the acceptability and overall liking of the beverage compared to other sensory attributes. An enhanced liking of the beverage is key for optimal replenishment of lost fluids and electrolytes after exercise.Keywords: hedonic, liking, sweetness, thirst-quenching
Procedia PDF Downloads 1333062 CFD modelling of Microdrops Manipulation by Microfluidic Oscillator
Authors: Tawfiq Chekifi, Brahim Dennai, Rachid Khelfaoui
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Over the last few decades, modeling immiscible fluids such as oil and water have been a classical research topic. Droplet-based microfluidics presents a unique platform for mixing, reaction, separation, dispersion of drops, and numerous other functions. For this purpose, several devices were studied, as well as microfluidic oscillator. The latter was obtained from wall attachment microfluidic amplifiers using a feedback loop from the outputs to the control inputs, nevertheless this device have not well used for microdrops applications. In this paper, we suggest a numerical CFD study of a microfluidic oscillator with two different lengths of feedback loop. In order to produce simultaneous microdrops of gasoil on water, a typical geometry that includes double T-junction is connected to the fluidic oscillator. The generation of microdrops is computed by volume-of-fluid method (VOF). Flow oscillations of microdrops were triggered by the Coanda effect of jet flow. The aim of work is to obtain a high oscillation frequency in output of this passive device, the influence of hydrodynamics and physics parameters on the microdrops frequency in the output of our microsystem is also analyzed, The computational results show that, the length of feedback loop, applied pressure on T-junction and interfacial tension have a significant effect on the dispersion of microdrops and its oscillation frequency. Across the range of low Reynold number, the microdrops generation and its dynamics have been accurately controlled by adjusting applying pressure ratio of two phases.Keywords: fluidic oscillator, microdrops manipulation, VOF (volume of fluid method), microfluidic oscillator
Procedia PDF Downloads 3973061 Examining the Relational Approach Elements in City Development Strategy of Qazvin 2031
Authors: Majid Etaati, Hamid Majedi
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Relational planning approach proposed by Patsy Healey goes beyond the physical proximity and emphasizes social proximity. This approach stresses the importance of nodes and flows between nodes. Current plans in European cities have incrementally incorporated this approach, but urban plans in Iran have still stayed very detailed and rigid. In response to the weak evaluation results of the comprehensive planning approach in Qazvin, the local authorities applied the City Development Strategy (CDS) to cope with new urban challenges. The paper begins with an explanation of relational planning and suggests that Healey gives urban planners about spatial strategies and then it surveys relational factors in CDS of Qazvin. This study analyzes the extent which CDS of Qazvin have highlighted nodes, flows, and dynamics. In the end, the study concludes that there is a relational understanding of urban dynamics in the plan, but it is weak.Keywords: relational, dynamics, city development strategy, urban planning, Qazvin
Procedia PDF Downloads 1403060 Building an Opinion Dynamics Model from Experimental Data
Authors: Dino Carpentras, Paul J. Maher, Caoimhe O'Reilly, Michael Quayle
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Opinion dynamics is a sub-field of agent-based modeling that focuses on people’s opinions and their evolutions over time. Despite the rapid increase in the number of publications in this field, it is still not clear how to apply these models to real-world scenarios. Indeed, there is no agreement on how people update their opinion while interacting. Furthermore, it is not clear if different topics will show the same dynamics (e.g., more polarized topics may behave differently). These problems are mostly due to the lack of experimental validation of the models. Some previous studies started bridging this gap in the literature by directly measuring people’s opinions before and after the interaction. However, these experiments force people to express their opinion as a number instead of using natural language (and then, eventually, encoding it as numbers). This is not the way people normally interact, and it may strongly alter the measured dynamics. Another limitation of these studies is that they usually average all the topics together, without checking if different topics may show different dynamics. In our work, we collected data from 200 participants on 5 unpolarized topics. Participants expressed their opinions in natural language (“agree” or “disagree”). We also measured the certainty of their answer, expressed as a number between 1 and 10. However, this value was not shown to other participants to keep the interaction based on natural language. We then showed the opinion (and not the certainty) of another participant and, after a distraction task, we repeated the measurement. To make the data compatible with opinion dynamics models, we multiplied opinion and certainty to obtain a new parameter (here called “continuous opinion”) ranging from -10 to +10 (using agree=1 and disagree=-1). We firstly checked the 5 topics individually, finding that all of them behaved in a similar way despite having different initial opinions distributions. This suggested that the same model could be applied for different unpolarized topics. We also observed that people tend to maintain similar levels of certainty, even when they changed their opinion. This is a strong violation of what is suggested from common models, where people starting at, for example, +8, will first move towards 0 instead of directly jumping to -8. We also observed social influence, meaning that people exposed with “agree” were more likely to move to higher levels of continuous opinion, while people exposed with “disagree” were more likely to move to lower levels. However, we also observed that the effect of influence was smaller than the effect of random fluctuations. Also, this configuration is different from standard models, where noise, when present, is usually much smaller than the effect of social influence. Starting from this, we built an opinion dynamics model that explains more than 80% of data variance. This model was also able to show the natural conversion of polarization from unpolarized states. This experimental approach offers a new way to build models grounded on experimental data. Furthermore, the model offers new insight into the fundamental terms of opinion dynamics models.Keywords: experimental validation, micro-dynamics rule, opinion dynamics, update rule
Procedia PDF Downloads 1093059 Coarse-Grained Molecular Simulations to Estimate Thermophysical Properties of Phase Equilibria
Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero
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Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria
Procedia PDF Downloads 336