Search results for: computational fluids dynamics

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

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Authors: Gamaliel Salazar, Adriana Chazaro, Oscar Madrigal

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The evolution of Unmanned Aerial Systems (UAS) has made it possible to develop new vehicles capable to perform microgravity experiments which due its cost and complexity were beyond the reach for many institutions. In this study, the aerodynamic behavior of an UAS is studied through its deceleration stage after an initial free fall phase (where the microgravity effect is generated) using Computational Fluid Dynamics (CFD). Due to the fact that the payload would be analyzed under a microgravity environment and the nature of the payload itself, the speed of the UAS must be reduced in a smoothly way. Moreover, the terminal speed of the vehicle should be low enough to preserve the integrity of the payload and vehicle during the landing stage. The UAS model is made by a study pod, control surfaces with fixed and mobile sections, landing gear and two semicircular wing sections. The speed of the vehicle is decreased by increasing the angle of attack (AoA) of each wing section from 2° (where the airfoil S1091 has its greatest aerodynamic efficiency) to 80°, creating a circular wing geometry. Drag coefficients (Cd) and forces (Fd) are obtained employing CFD analysis. A simplified 3D model of the vehicle is analyzed using Ansys Workbench 16. The distance between the object of study and the walls of the control volume is eight times the length of the vehicle. The domain is discretized using an unstructured mesh based on tetrahedral elements. The refinement of the mesh is made by defining an element size of 0.004 m in the wing and control surfaces in order to figure out the fluid behavior in the most important zones, as well as accurate approximations of the Cd. The turbulent model k-epsilon is selected to solve the governing equations of the fluids while a couple of monitors are placed in both wing and all-body vehicle to visualize the variation of the coefficients along the simulation process. Employing a statistical approximation response surface methodology the case of study is parametrized considering the AoA of the wing as the input parameter and Cd and Fd as output parameters. Based on a Central Composite Design (CCD), the Design Points (DP) are generated so the Cd and Fd for each DP could be estimated. Applying a 2nd degree polynomial approximation the drag coefficients for every AoA were determined. Using this values, the terminal speed at each position is calculated considering a specific Cd. Additionally, the distance required to reach the terminal velocity at each AoA is calculated, so the minimum distance for the entire deceleration stage without comprising the payload could be determine. The Cd max of the vehicle is 1.18, so its maximum drag will be almost like the drag generated by a parachute. This guarantees that aerodynamically the vehicle can be braked, so it could be utilized for several missions allowing repeatability of microgravity experiments.

Keywords: microgravity effect, response surface, terminal speed, unmanned system

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Authors: Sundaram Arulmozhiraja, Kanade Shimizu, Yuta Yamamoto, Satoshi Ichikawa, Maenaka Katsumi, Hiroaki Tokiwa

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Drug discovery is shifting from small molecule based drugs targeting local active site to middle molecules (MM) targeting large, flat, and groove-shaped binding sites, for example, protein-protein interface because at least half of all targets assumed to be involved in human disease have been classified as “difficult to drug” with traditional small molecules. Hence, MMs such as peptides, natural products, glycans, nucleic acids with various high potent bioactivities become important targets for drug discovery programs in the recent years as they could be used for ‘undruggable” intracellular targets. Cell membrane permeability is one of the key properties of pharmacodynamically active MM drug compounds and so evaluating this property for the potential MMs is crucial. Computational prediction for cell membrane permeability of molecules is very challenging; however, recent advancement in the molecular dynamics simulations help to solve this issue partially. It is expected that MMs with high membrane permeability will enable drug discovery research to expand its borders towards intracellular targets. Further to understand the chemistry behind the permeability of MMs, it is necessary to investigate their conformational changes during the permeation through membrane and for that their interactions with the membrane field should be studied reliably because these interactions involve various non-bonding interactions such as hydrogen bonding, -stacking, charge-transfer, polarization dispersion, and non-classical weak hydrogen bonding. Therefore, parameters-based classical mechanics calculations are hardly sufficient to investigate these interactions rather, quantum mechanical (QM) calculations are essential. Fragment molecular orbital (FMO) method could be used for such purpose as it performs ab initio QM calculations by dividing the system into fragments. The present work is aimed to study the cell permeability of middle molecules using molecular dynamics simulations and FMO-QM calculations. For this purpose, a natural compound syringolin and its analogues were considered in this study. Molecular simulations were performed using NAMD and Gromacs programs with CHARMM force field. FMO calculations were performed using the PAICS program at the correlated Resolution-of-Identity second-order Moller Plesset (RI-MP2) level with the cc-pVDZ basis set. The simulations clearly show that while syringolin could not permeate the membrane, its selected analogues go through the medium in nano second scale. These correlates well with the existing experimental evidences that these syringolin analogues are membrane-permeable compounds. Further analyses indicate that intramolecular -stacking interactions in the syringolin analogues influenced their permeability positively. These intramolecular interactions reduce the polarity of these analogues so that they could permeate the lipophilic cell membrane. Conclusively, the cell membrane permeability of various middle molecules with potent bioactivities is efficiently studied using molecular dynamics simulations. Insight of this behavior is thoroughly investigated using FMO-QM calculations. Results obtained in the present study indicate that non-bonding intramolecular interactions such as hydrogen-bonding and -stacking along with the conformational flexibility of MMs are essential for amicable membrane permeation. These results are interesting and are nice example for this theoretical calculation approach that could be used to study the permeability of other middle molecules. This work was supported by Japan Agency for Medical Research and Development (AMED) under Grant Number 18ae0101047.

Keywords: fragment molecular orbital theory, membrane permeability, middle molecules, molecular dynamics simulation

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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

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Authors: Ranjith Maniyeri, Ahamed C. Saleel

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Two-dimensional fluid flow over a stationary circular cylinder is one of the bench mark problem in the field of fluid-structure interaction in computational fluid dynamics (CFD). Motivated by this, in the present work, a two-dimensional computational model is developed using an improved version of immersed boundary method which combines the feedback forcing scheme of the virtual boundary method with Peskin’s regularized delta function approach. Lagrangian coordinates are used to represent the cylinder and Eulerian coordinates are used to describe the fluid flow. A two-dimensional Dirac delta function is used to transfer the quantities between the sold to fluid domain. Further, continuity and momentum equations governing the fluid flow are solved using fractional step based finite volume method on a staggered Cartesian grid system. The developed code is validated by comparing the values of drag coefficient obtained for different Reynolds numbers with that of other researcher’s results. Also, through numerical simulations for different Reynolds numbers flow behavior is well captured. The stability analysis of the improved version of immersed boundary method is tested for different values of feedback forcing coefficients.

Keywords: Feedback Forcing Scheme, Finite Volume Method, Immersed Boundary Method, Navier-Stokes Equations

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Authors: Nafsi K. Ashraf, C. V. Vipin, V. Anantha Subramanian

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This paper reports the design of a waterjet propulsion system for an amphibious vehicle based on circulation distribution over the camber line for the sections of the impeller and stator. In contrast with the conventional waterjet design, the inlet duct is straight for water entry parallel and in line with the nozzle exit. The extended nozzle after the stator bowl makes the flow more axial further improving thrust delivery. Waterjet works on the principle of volume flow rate through the system and unlike the propeller, it is an internal flow system. The major difference between the propeller and the waterjet occurs at the flow passing the actuator. Though a ducted propeller could constitute the equivalent of waterjet propulsion, in a realistic situation, the nozzle area for the Waterjet would be proportionately larger to the inlet area and propeller disc area. Moreover, the flow rate through impeller disk is controlled by nozzle area. For these reasons the waterjet design is based on pump systems rather than propellers and therefore it is important to bring out the characteristics of the flow from this point of view. The analysis is carried out using computational fluid dynamics. Design of waterjet propulsion is carried out adapting the axial flow pump design and performance analysis was done with three-dimensional computational fluid dynamics (CFD) code. With the varying environmental conditions as well as with the necessity of high discharge and low head along with the space confinement for the given amphibious vehicle, an axial pump design is suitable. The major problem of inlet velocity distribution is the large variation of velocity in the circumferential direction which gives rise to heavy blade loading that varies with time. The cavitation criteria have also been taken into account as per the hydrodynamic pump design. Generally, waterjet propulsion system can be parted into the inlet, the pump, the nozzle and the steering device. The pump further comprises an impeller and a stator. Analytical and numerical approaches such as RANSE solver has been undertaken to understand the performance of designed waterjet propulsion system. Unlike in case of propellers the analysis was based on head flow curve with efficiency and power curves. The modeling of the impeller is performed using rigid body motion approach. The realizable k-ϵ model has been used for turbulence modeling. The appropriate boundary conditions are applied for the domain, domain size and grid dependence studies are carried out.

Keywords: amphibious vehicle, CFD, impeller design, waterjet propulsion

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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

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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

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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

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Authors: A. M. Tiara, Sudipto Chakraborty, S. K. Pal

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Impinging jets and their different configurations are important from the viewpoint of the fluid flow characteristics and their influence on heat transfer from metal surfaces due to their complex flow characteristics. Such flow characteristics results in highly variable heat transfer from the surface, resulting in varying cooling rates which affects the mechanical properties including hardness and strength. The overall objective of the current research is to conduct a fundamental investigation of the heat transfer mechanisms for an impinging coolant jet. Numerical simulation of the cooling process gives a detailed analysis of the different parameters involved even though employing Computational Fluid Dynamics (CFD) to simulate the real time process, being a relatively new research area, poses many challenges. The heat transfer mechanism in the current research is actuated by jet cooling. The computational tool used in the ongoing research for simulation of the cooling process is ANSYS Workbench software. The temperature and heat flux distribution along the steel strip with the effect of various flow parameters on the heat transfer rate can be observed in addition to determination of the jet impingement patterns, which is the major aim of the present analysis. Modelling both jet and air atomized cooling techniques using CFD methodology and validating with those obtained experimentally- including trial and error with different models and comparison of cooling rates from both the techniques have been included in this work. Finally some concluding remarks are made that identify some gaps in the available literature that have influenced the path of the current investigation.

Keywords: CFD, heat transfer, impinging jets, numerical simulation

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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

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Authors: Pooja Verma, Sumana Ghosh

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There is a growing need for alternative way of power generation worldwide. The reason can be attributed to limited resources of fossil fuels, environmental pollution, increasing cost of conventional fuels, and lower efficiency of conversion of energy in existing systems. In this context, one of the potential alternatives for power generation is wave energy. However, it is difficult to estimate the amount of electrical energy generation in an irregular sea condition by experiment and or analytical methods. Therefore in this work, a numerical wave tank is developed using the computational fluid dynamics software Open FOAM. In this software a specific utility known as waves2Foam utility is being used to carry out the simulation work. The computational domain is a tank of dimension: 5m*1.5m*1m with a floating object of dimension: 0.5m*0.2m*0.2m. Regular waves are generated at the inlet of the wave tank according to Stokes second order theory. The main objective of the present study is to validate the numerical model against existing experimental data. It shows a good matching with the existing experimental data of floater displacement. Later the model is exploited to estimate energy extraction due to the movement of such a point absorber in real sea conditions. Scale down the wave properties like wave height, wave length, etc. are used as input parameters. Seasonal variations are also considered.

Keywords: OpenFOAM, numerical wave tank, regular waves, floating object, point absorber

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Authors: Salah Belaidi

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We have carried out extensive and in-depth research to search for bioactive compounds based on Algerian plants. A selection of 50 ligands from Algerian medicinal plants. Several compounds used in herbal medicine have been drawn using Marvin Sketch software. We determined the three-dimensional structures of the ligands with the MMFF94 force field in order to prepare these ligands for molecular docking. The 3D protein structure of the SARS-CoV-2 main protease was taken from the Protein Data Bank. We used AutoDockVina software to apply molecular docking. The hydrogen atoms were added during the molecular docking process, and all the twist bonds of the ligands were added using the (ligand) module in the AutoDock software. The COVID-19 main protease (Mpro) is a key enzyme that plays a vital role in viral transcription and mediating replication, so it is a very attractive drug target for SARS-CoV-2. In this work, an evaluation was carried out on the biologically active compounds present in these selected medicinal plants as effective inhibitors of the protease enzyme of COVID-19, with an in-depth computational calculation of the molecular docking using the Autodock Vina software. The top 7 ligands: Phloroglucinol, Afzelin, Myricetin-3-O- rutinosidTricin 7-neohesperidoside, Silybin, Silychristinthat and Kaempferol are selected among the 50 molecules studied which are Algerian medicinal plants, whose selection is based on the best binding energy which is relatively low compared to the reference molecule with binding affinities of -9.3, -9.3, -9, -8.9, -8 .5, 8.3 and -8.3 kcal mol-1 respectively. Then, we analyzed the ADME properties of the best7 ligands using the web server SwissADME. Two ligands (Silybin, Silychristin) were found to be potential candidates for the discovery and design of novel drug inhibitors of the protease enzyme of SARS-CoV-2. The stability of the two ligands in complexing with the Mpro protease was validated by molecular dynamics simulation; they revealed a stable trajectory in both techniques, RMSD and RMSF, by showing molecular properties with coherent interactions in molecular dynamics simulations. Finally, we conclude that the Silybin ligand forms a more stable complex with the Mpro protease compared to the Silychristin ligand.

Keywords: COVID-19, medicinal plants, molecular docking, ADME properties, molecular dynamics

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Authors: An-Shik Yang, Chin-Ting Kuo, Yung-Chun Yang, Wen-Hsin Hsieh, Chiang-Ho Cheng

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Optical biosensors have become a powerful detection and analysis tool for wide-ranging applications in biomedical research, pharmaceuticals and environmental monitoring. This study carried out the computational fluid dynamics (CFD)-based simulations to explore the dispersion phenomenon in the microchannel of a optical biosensor. The predicted time sequences of concentration contours were utilized to better understand the dispersion development occurred in different geometric shapes of microchannels. The simulation results showed the surface concentrations at the sensing probe (with the best performance of a grating coupler) in respect of time to appraise the dispersion effect and therefore identify the design configurations resulting in minimum dispersion.

Keywords: CFD simulations, dispersion, microfluidic, optical waveguide sensors

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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

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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

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Authors: Neda Azimi, Masoud Rahimi, Faezeh Mohammadi

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Computational fluid dynamics (CFD) simulation was performed to investigate the effect of ferrofluid stimulation on hydrodynamic and mass transfer characteristics of two immiscible liquid phases in a Y-micromixer. The main purpose of this work was to develop a numerical model that is able to simulate hydrodynamic of the ferrofluid flow under magnetic field and determine its effect on mass transfer characteristics. A uniform external magnetic field was applied perpendicular to the flow direction. The volume of fluid (VOF) approach was used for simulating the multiphase flow of ferrofluid and two-immiscible liquid flows. The geometric reconstruction scheme (Geo-Reconstruct) based on piecewise linear interpolation (PLIC) was used for reconstruction of the interface in the VOF approach. The mass transfer rate was defined via an equation as a function of mass concentration gradient of the transported species and added into the phase interaction panel using the user-defined function (UDF). The magnetic field was solved numerically by Fluent MHD module based on solving the magnetic induction equation method. CFD results were validated by experimental data and good agreements have been achieved, which maximum relative error for extraction efficiency was about 7.52 %. It was showed that ferrofluid actuation by a magnetic field can be considered as an efficient mixing agent for liquid-liquid two-phase mass transfer in microdevices.

Keywords: CFD modeling, hydrodynamic, micromixer, ferrofluid, mixing

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Authors: Adil Rasheed, Mandar Tabib

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The paper describes the ability of a high-resolution Computational Fluid Dynamics model to predict terrain-induced turbulence and wind shear close to the ground. Various sensitivity studies to choose the optimal simulation setup for modeling the flow characteristics in a complex terrain are presented. The capabilities of the model are demonstrated by applying it to the Sandnessjøen Airport, Stokka in Norway, an airport that is located in a mountainous area. The model is able to forecast turbulence in real time and trigger an alert when atmospheric conditions might result in high wind shear and turbulence.

Keywords: aviation safety, terrain-induced turbulence, atmospheric flow, alert system

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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

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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

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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

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Authors: Rauan Sakenov, Peter Bukovics, Peter Gaszler, Veronika Tokacs-Kollar, Beata Bugyi

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FH2 (formin homology-2) domains of several proteins, collectively known as formins, including DAAM, DAAM1 and mDia1, promote G-actin nucleation and elongation. FH2 domains of these formins exist as oligomers. Chain dimerization by ring structure formation serves as a structural basis for actin polymerization function of FH2 domain. Proper single chain configuration and specific interactions between its various regions are necessary for individual chains to form a dimer functional in G-actin nucleation and elongation. FH1 and WH2 domain-containing formins were shown to behave as intrinsically disordered proteins. Thus, the aim of this research was to study structural dynamics of FH2 domain of DAAM. To investigate structural features of FH2 domain of DAAM, molecular dynamics simulation of chain A of FH2 domain of DAAM solvated in water box in 50 mM NaCl was conducted at temperatures from 293.15 to 353.15K, with VMD 1.9.2, NAMD 2.14 and Amber Tools 21 using 2z6e and 1v9d PDB structures of DAAM was obtained on I-TASSER webserver. Calcium and ATP bound G-actin 3hbt PDB structure was used as a reference protein with well-described structural dynamics of denaturation. Topology and parameter information of CHARMM 2012 additive all-atom force fields for proteins, carbohydrate derivatives, water and ions were used in NAMD 2.14 and ff19SB force field for proteins in Amber Tools 21. The systems were energy minimized for the first 1000 steps, equilibrated and produced in NPT ensemble for 1ns using stochastic Langevin dynamics and the particle mesh Ewald method. Our root-mean square deviation (RMSD) analysis of molecular dynamics of chain A of FH2 domains of DAAM revealed similar insignificant changes of total molecular average RMSD values of FH2 domain of these formins at temperatures from 293.15 to 353.15K. In contrast, total molecular average RMSD values of G-actin showed considerable increase at 328K, which corresponds to the denaturation of G-actin molecule at this temperature and its transition from native, ordered, to denatured, disordered, state which is well-described in the literature. RMSD values of lasso and tail regions of chain A of FH2 domain of DAAM exhibited higher than total molecular average RMSD at temperatures from 293.15 to 353.15K. These regions are functional in intra- and interchain interactions and contain highly conserved tryptophan residues of lasso region, highly conserved GNYMN sequence of post region and amino acids of the shell of hydrophobic pocket of the salt bridge between Arg171 and Asp321, which are important for structural stability and ordered state of FH2 domain of DAAM and its functions in FH2 domain dimerization. In conclusion, higher than total molecular average RMSD values of lasso and post regions of chain A of FH2 domain of DAAM may explain disordered state of FH2 domain of DAAM at temperatures from 293.15 to 353.15K. Finally, absence of marked transition, in terms of significant changes in average molecular RMSD values between native and denatured states of FH2 domain of DAAM at temperatures from 293.15 to 353.15K, can make it possible to attribute these formins to the group of intrinsically disordered proteins rather than to the group of intrinsically ordered proteins such as G-actin.

Keywords: FH2 domain, DAAM, formins, molecular modelling, computational biophysics

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Authors: Sarantos Psycharis

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Physical Computing, as an instructional model, is applied in the framework of the Engineering Pedagogy to teach “transversal/cross-cutting ideas” in a STEM content approach. Labview and Arduino were used in order to connect the physical world with real data in the framework of the so called Computational Experiment. Tertiary prospective engineering educators were engaged during their course and Computational Thinking (CT) concepts were registered before and after the intervention across didactic activities using validated questionnaires for the relationship between self-efficacy, computer programming, and CT concepts when STEM content epistemology is implemented in alignment with the Computational Pedagogy model. Results show a significant change in students’ responses for self-efficacy for CT before and after the instruction. Results also indicate a significant relation between the responses in the different CT concepts/practices. According to the findings, STEM content epistemology combined with Physical Computing should be a good candidate as a learning and teaching approach in university settings that enhances students’ engagement in CT concepts/practices.

Keywords: arduino, computational thinking, computer programming, Labview, self-efficacy, STEM

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Authors: Chahid K. Ghaddar

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The spreadsheet engine is exploited via a non-conventional mechanism to enable novel worksheet solver functions for computational calculus. The solver functions bypass inherent restrictions on built-in math and user defined functions by taking variable formulas as a new type of argument while retaining purity and recursion properties. The enabling mechanism permits integration of numerical algorithms into worksheet functions for solving virtually any computational problem that can be modelled by formulas and variables. Several examples are presented for computing integrals, derivatives, and systems of deferential-algebraic equations. Incorporation of the worksheet solver functions with the ubiquitous spreadsheet extend the utility of the latter as a powerful tool for computational mathematics.

Keywords: calculus, differential algebraic equations, solvers, spreadsheet

Procedia PDF Downloads 344

Authors: Adrien Chatel, Ehsan Askari Mahvelati, Laurent Fitschy

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Once-Through-Steam-Generators are commonly used in the oil-sand industry in the heavy fuel oil extraction process. They are composed of three main parts: the burner, the radiant and convective sections. Natural gas is burned through staged diffusive flames stabilized by the burner. The heat generated by the combustion is transferred to the water flowing through the piping system in the radiant and convective sections. The steam produced within the pipes is then directed to the ground to reduce the oil viscosity and allow its pumping. With the rapid development of the oil-sand industry, the number of OTSG in operation has increased as well as the associated emissions of environmental pollutants, especially the Nitrous Oxides (NOₓ). To limit the environmental degradation, various international environmental agencies have established regulations on the pollutant discharge and pushed to reduce the NOₓ release. To meet these constraints, OTSG constructors have to rely on more and more advanced tools to study and predict the NOₓ emission. With the increase of the computational resources, Computational Fluid Dynamics (CFD) has emerged as a flexible tool to analyze the combustion and pollutant formation process. Moreover, to optimize the burner operating condition regarding the NOx emission, field characterization and measurements are usually accomplished. However, these kinds of experimental campaigns are particularly time-consuming and sometimes even impossible for industrial plants with strict operation schedule constraints. Therefore, the application of CFD seems to be more adequate in order to provide guidelines on the NOₓ emission and reduction problem. In the present work, two different software are employed to simulate the combustion process in an OTSG, namely the commercial software ANSYS Fluent and the open source software OpenFOAM. RANS (Reynolds-Averaged Navier–Stokes) equations combined with the Eddy Dissipation Concept to model the combustion and closed by the k-epsilon model are solved. A mesh sensitivity analysis is performed to assess the independence of the solution on the mesh. In the first part, the results given by the two software are compared and confronted with experimental data as a mean to assess the numerical modelling. Flame temperatures and chemical composition are used as reference fields to perform this validation. Results show a fair agreement between experimental and numerical data. In the last part, OpenFOAM is employed to simulate several operating conditions, and an Emission Characteristic Map of the combustion system is generated. The sources of high NOₓ production inside the OTSG are pointed and correlated to the physics of the flow. CFD is, therefore, a useful tool for providing an insight into the NOₓ emission phenomena in OTSG. Sources of high NOₓ production can be identified, and operating conditions can be adjusted accordingly. With the help of RANS simulations, an Emission Characteristics Map can be produced and then be used as a guide for a field tune-up.

Keywords: combustion, computational fluid dynamics, nitrous oxides emission, once-through-steam-generators

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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 133

Authors: Janneth González, George Barreto, Ludis Morales, Angélica Sabogal

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Sea anemone neurotoxins are peptides that interact with Na+ and K+ channels, resulting in specific alterations on their functions. Some of these neurotoxins (1ROO, 1BGK, 2K9E, 1BEI) are important for the treatment of nearly eighty autoimmune disorders due to their specificity for Kv1.3 channel. The aim of this study was to identify the common residues among these neurotoxins by computational methods, and establish whether there is a pattern useful for the future generation of a treatment for autoimmune diseases. Our results showed eight new key common residues between the studied neurotoxins interacting with a histidine ring and the selectivity filter of the receptor, thus showing a possible pattern of interaction. This knowledge may serve as an input for the design of more promising drugs for autoimmune treatments.

Keywords: neurotoxins, potassium channel, Kv1.3, computational methods, autoimmune diseases

Procedia PDF Downloads 363

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

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Authors: C. Malça, N. Alves, A. Mateus

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This work was one of the tasks of the Manufacturing2Client project, whose objective was to develop a frontal deflector to be commercialized in the automotive industry, using new project and manufacturing methods. In this task, in particular, it was proposed to develop the ability to predict computationally the aerodynamic influence of flow in vehicles, in an effort to reduce fuel consumption in vehicles from class 3 to 8. With this aim, two deflector models were developed and their aerodynamic performance analyzed. The aerodynamic study was done using the Computational Fluid Dynamics (CFD) software Ansys CFX and allowed the calculation of the drag coefficient caused by the vehicle motion for the different configurations considered. Moreover, the reduction of diesel consumption and carbon dioxide (CO2) emissions associated with the optimized deflector geometry could be assessed.

Keywords: erodynamic analysis, CFD, CO2 emissions, drag coefficient, frontal deflector, fuel consumption

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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 532