Search results for: Monte-Carlo simulations

Authors: Said Belaaouad

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This study aimed to explore the quantitative structure-activity relationship (QSAR) of 1,2,4-Triazine-3(2H)-one derivative as a potential anticancer agent against breast cancer. The electronic descriptors were obtained using the Density Functional Theory (DFT) method, and a multiple linear regression techniques was employed to construct the QSAR model. The model exhibited favorable statistical parameters, including R2=0.849, R2adj=0.656, MSE=0.056, R2test=0.710, and Q2cv=0.542, indicating its reliability. Among the descriptors analyzed, absolute electronegativity (χ), total energy (TE), number of hydrogen bond donors (NHD), water solubility (LogS), and shape coefficient (I) were identified as influential factors. Furthermore, leveraging the validated QSAR model, new derivatives of 1,2,4-Triazine-3(2H)-one were designed, and their activity and pharmacokinetic properties were estimated. Subsequently, molecular docking (MD) and molecular dynamics (MD) simulations were employed to assess the binding affinity of the designed molecules. The Tubulin colchicine binding site, which plays a crucial role in cancer treatment, was chosen as the target protein. Through the simulation trajectory spanning 100 ns, the binding affinity was calculated using the MMPBSA script. As a result, fourteen novel Tubulin-colchicine inhibitors with promising pharmacokinetic characteristics were identified. Overall, this study provides valuable insights into the QSAR of 1,2,4-Triazine-3(2H)-one derivative as potential anticancer agent, along with the design of new compounds and their assessment through molecular docking and dynamics simulations targeting the Tubulin-colchicine binding site.

Keywords: QSAR, molecular docking, ADMET, 1, 2, 4-triazin-3(2H)-ones, breast cancer, anticancer, molecular dynamic simulations, MMPBSA calculation

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Authors: N. Dumitru, S. Dumitru, C. Copilusi, N. Ploscaru

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On this research, experimental analyses have been performed in order to determine the oil pump mechanism dynamics and stability from an oil unit mechanical structure. The experimental tests were focused on the vibrations which occur inside of the rod element during functionality of the oil pump unit. The oil pump mechanism dynamic parameters were measured and also determined through numerical computations. Entire research is based on the oil pump unit mechanical system virtual prototyping. For a complete analysis of the mechanism, the frequency dynamic response was identified, mainly for the mechanism driven element, based on two methods: processing and virtual simulations with MSC Adams aid and experimental analysis. In fact, through this research, a complete methodology is presented where numerical simulations of a mechanism with deformed elements are developed on a dynamic mode and these can be correlated with experimental tests.

Keywords: modal dynamic analysis, oil pump, vibrations, flexible elements, frequency response

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Authors: Philip Symonds, Jon Taylor, Zaid Chalabi, Michael Davies

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With the world climate projected to warm and major cities in developing countries becoming increasingly populated and polluted, governments are tasked with the problem of overheating and air quality in residential buildings. This paper presents the development of an adaptable model of these risks. Simulations are performed using the EnergyPlus building physics software. An accurate metamodel is formed by randomly sampling building input parameters and training on the outputs of EnergyPlus simulations. Metamodels are used to vastly reduce the amount of computation time required when performing optimisation and sensitivity analyses. Neural Networks (NNs) are compared to a Radial Basis Function (RBF) algorithm when forming a metamodel. These techniques were implemented using the PyBrain and scikit-learn python libraries, respectively. NNs are shown to perform around 15% better than RBFs when estimating overheating and air pollution metrics modelled by EnergyPlus.

Keywords: neural networks, radial basis functions, metamodelling, python machine learning libraries

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Authors: Adam Abate, Elham Rasti, Philip Romero

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Beta-glucosidase is the key enzyme component present in cellulase and completes the final step during cellulose hydrolysis by converting the cellobiose to glucose. The regulatory properties of beta-glucosidases are most commonly found for the retaining and inverting enzymes. Hydrolysis of a glycoside typically occurs with general acid and general base assistance from two amino acid side chains, normally glutamic or aspartic acids. In order to obtain more detailed information on the dynamic events origination from the interaction with enzyme active site, we carried out molecular dynamics simulations of beta-glycosidase in protonated state (Glu-H178) and deprotonated state (Glu178). The theoretical models generated from our molecular dynamics simulations complement and advance the structural information currently available, leading to a more detailed understanding of Beta-glycosidase structure and function. This article presents the important role of Asn307 in enzyme activity of beta-glucosidase

Keywords: Beta-glucosidase, GROMACS, molecular dynamics simulation, structural parameters

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Authors: E. Hovad, J. H. Walther, P. Larsen, J. Thorborg, J. H. Hattel

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In sand casting of metal parts for the automotive industry such as brake disks and engine blocks, the molten metal is poured into a sand mold to get its final shape. The DISAMATIC molding process is a way to construct these sand molds for casting of steel parts and in the present work numerical simulations of this process are presented. During the process green sand is blown into a chamber and subsequently squeezed to finally obtain the sand mould. The sand flow is modelled with the Discrete Element method (DEM) and obtaining the correct material parameters for the simulation is the main goal. Different tests will be used to find or calibrate the DEM parameters needed; Poisson ratio, Young modulus, rolling friction coefficient, sliding friction coefficient and coefficient of restitution (COR). The Young modulus and Poisson ratio are found from compression tests of the bulk material and subsequently used in the DEM model according to the Hertz-Mindlin model. The main focus will be on calibrating the rolling resistance and sliding friction in the DEM model with respect to the behavior of “real” sand piles. More specifically, the surface profile of the “real” sand pile will be compared to the sand pile predicted with the DEM for different values of the rolling and sliding friction coefficients. When the DEM parameters are found for the particle-particle (sand-sand) interaction, the particle-wall interaction parameter values are also found. Here the sliding coefficient will be found from experiments and the rolling resistance is investigated by comparing with observations of how the green sand interacts with the chamber wall during experiments and the DEM simulations will be calibrated accordingly. The coefficient of restitution will be tested with different values in the DEM simulations and compared to video footages of the DISAMATIC process. Energy dissipation will be investigated in these simulations for different particle sizes and coefficient of restitution, where scaling laws will be considered to relate the energy dissipation for these parameters. Finally, the found parameter values are used in the overall discrete element model and compared to the video footage of the DISAMATIC process.

Keywords: discrete element method, physical properties of materials, calibration, granular flow

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Authors: Feyza Şahi̇n, Harun Deni̇zli̇, Mustafa Zabun, Hüseyi̇n OnbaşIoğli

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Heat exchangers are devices that are widely used to transfer heat between fluids due to their temperature differences. As a type of heat exchanger, air coolers are heat exchangers that cool the air as it passes through the fins of the heat exchanger by transferring heat to the refrigerant in the coil tubes of the heat exchanger. An assembled fin and tube heat exchanger consists of a coil block and a casing with a fan mounted on it. The term “Fan hood” is used to define the distance between the fan and the coil block. Air coolers play a crucial role in cooling systems, and their heat transfer performance can vary depending on design parameters. These parameters can be related to the air side or the internal fluid side. For airside efficiency, the distance between the fan and the coil block affects the performance by creating dead zones at the corners of the casing and maldistribution of airflow. Therefore, a detailed study of the effect of the fan hood on the evaporator and the optimum fan hood distance is necessary for an efficient air cooler design. This study aims to investigate the value of the fan hood in a fin and tube-type air cooler heat exchanger through computational fluid dynamics (CFD) simulations and experimental investigations. CFD simulations will be used to study the airflow within the fan hood. These simulations will provide valuable insights to optimize the design of the fan hood. In addition, experimental tests will be carried out to validate the CFD results and to measure the performance of the fan hood under real conditions. The results will help us to understand the effect of fan hood design on evaporator efficiency and contribute to the development of more efficient cooling systems. This study will provide essential information for evaporator design and improving the energy efficiency of cooling systems.

Keywords: heat exchanger, fan hood, heat exchanger performance, air flow performance

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Authors: Mahdiyeh Zafaranchi, Ethan S. Cantor, William T. Riddell, Jess W. Everett

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The New Jersey Department of Military and Veteran’s Affairs (NJ DMAVA) operates over 50 facilities throughout the state of New Jersey, U.S. NJDMAVA is under a mandate to move toward decarbonization, which will eventually include eliminating the use of natural gas and other fossil fuels for heating. At the same time, the organization requires increased resiliency regarding electric grid disruption. These competing goals necessitate adopting the use of on-site renewables such as photovoltaic and geothermal power, as well as implementing power control strategies through microgrids. Planning for these changes requires a detailed understanding of current and future electricity use on yearly, monthly, and shorter time scales, as well as a breakdown of consumption by heating, ventilation, and air conditioning (HVAC) equipment. This paper discusses case studies of two buildings that were simulated using the QUick Energy Simulation Tool (eQUEST). Both buildings use electricity from the grid and photovoltaics. One building also uses natural gas. While electricity use data are available in hourly intervals and natural gas data are available in monthly intervals, the simulations were developed using monthly and yearly totals. This approach was chosen to reflect the information available for most NJ DMAVA facilities. Once completed, simulation results are compared to metrics recommended by several organizations to validate energy use simulations. In addition to yearly and monthly totals, the simulated peak demands are compared to actual monthly peak demand values. The simulations resulted in monthly peak demand values that were within 30% of the measured values. These benchmarks will help to assess future energy planning efforts for NJ DMAVA.

Keywords: building energy modeling, eQUEST, peak demand, smart meters

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Authors: Abhishek Kumar Gupta

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Atomistic Molecular Dynamics (MD) Simulations have been performed to study the effect of monovalent salt i.e. NaCl concentration (Cs) and chain degree of neutralization (f) on the structure and dynamics of anionic poly(methacrylic acid) (PMA) in dilute aqueous solutions. In the present study, the attention is to unveil the conformational structure, hydrogen-bonding, local polyion-counterion structure, h-bond dynamics, chain dynamics and thermodynamic enthalpy of solvation of a-PMA in dilute aqueous solutions as a function of salt concentration, Cs and f. The results have revealed that at low salt concentration, the conformational radius of gyration (Rg) increases and then decreases reaching a maximum in agreement with the reported light scattering experimental results. The Rg at f = 1 shows a continual decrease and acquire a plateau value at higher salt concentration in agreement with results obtained by light scattering experiments. The radial distribution functions between PMA, salt and water atoms has been computed with respect to atom and centre-of-mass to understand the intermolecular structure in detail. The results pertaining to PMA chain conformations and hydrogen bond autocorrelation function showcasing the h-bond dynamics will be presented. The results pertaining to chain dynamics will be presented. The results pertaining to counterion condensation on the PMA chain shows greater condensation of Na+ ions on to the carboxylate ions with increase in salt concentration. Moreover, the solvation enthalpy of the system as a function of salt concentration will be presented.

Keywords: conformations, molecular dynamics simulations, NaCl concentration, radial distribution functions

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Authors: Tathiana Yesenia Coy Mondragón, Jossitt William Vargas Cruz, Cristian Leonardo Gutiérrez Gómez

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The study of cosmic rays is based on two fundamental pillars: the detection of secondary cosmic rays on the Earth's surface and the detection of the source and origin of the cascade. In addition, the constant flow of RC generates a lot of interest for study due to the incidence of various natural phenomena, which makes it relevant to characterize their incidence parameters to determine their effect not only at subsoil or terrestrial surface levels but also throughout the atmosphere. To determine the physical parameters of the primary cosmic ray, the implementation of robust algorithms capable of reconstructing the cascade from the measured values is required, with a high level of reliability. Therefore, it is proposed to build a machine learning system that will be fed from the cosmic ray simulations in CORSIKA at different energies that lie in a range [10⁹-10¹²] eV. in order to generate a trained particle and pattern recognition system to obtain greater efficiency when inferring the nature of the origin of the cascade for EAS in the atmosphere considering atmospheric models.

Keywords: CORSIKA, cosmic rays, eas, Colombia

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Authors: Dzmitry Misiulia, Sergiy Antonyuk

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Small-scale cyclone separators are widely used in aerosol sampling. The flow field in a cyclone sampler is very complex, especially the vortex behavior. Most of the existing models for calculating cyclone efficiency use the same stable vortex structure while the vortex demonstrates dynamic variations rather than the steady-state picture. It can spontaneously ‘end’ at some point within the body of the separator. Natural vortex length is one of the most critical issues when designing and operating gas cyclones and is crucial to proper cyclone performance. The particle transport along the wall to the grid pot is not effective beyond this point. The flow field and vortex behavior inside the aerosol sampler have been investigated for a wide range of Reynolds numbers using Large Eddy Simulations. Two characteristics types of vortex behavior have been found with simulations. At low flow rates the vortex created in the cyclone dissipates in free space (without attaching to a surface) while at higher flow rates it attaches to the cyclone wall. The effects of the Reynolds number on the natural vortex length and the rotation frequency of the end of the vortex have been revealed.

Keywords: cyclone, flow field, natural vortex length, pressure drop

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Authors: Muhammad Asif ShakoorI, Maogang He, Aamir Shahzad

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Dusty (complex) plasmas contained micro-sized charged dust particles in addition to ions, electrons, and neutrals. It is typically low-temperature plasma and exists in a wide variety of physical systems. In this work, the effects of an external electric field on the diffusion coefficient and share viscosity are investigated through equilibrium molecular dynamics (EMD) simulations in three-dimensional (3D) strongly coupled (SC) dusty plasmas (DPs). The effects of constant and varying normalized electric field strength (E*) have been computed along with different combinations of plasma states on the diffusion of dust particles using EMD simulations. Diffusion coefficient (D) and share viscosity (η) along with varied system sizes, in the limit of varying E* values, is accounted for an appropriate range of plasma coupling (Γ) and screening strength (κ) parameters. At varying E* values, it is revealed that the 3D diffusion coefficient increases with increasing E* and κ; however, it decreases with an increase of Γ but within statistical limits. The share viscosity increases with increasing E*and Γ and decreases with increasing κ. New simulation results are outstanding that the combined effects of electric field and screening strengths give well-matched values of Dandη at low-intermediate to large Γ with varying small-intermediate to large N. The current EMD simulation outcomes under varying electric field strengths are in satisfactory well-matched with previous known simulation data of EMD simulations of the SC-DPs. It has been shown that the present EMD simulation data enlarged the range of E* strength up to 0.1 ≤ E*≤ 1.0 in order to find the linear range of the DPs system and to demonstrate the fundamental nature of electric field linearity of 3D SC-DPs.

Keywords: strongly coupled dusty plasma, diffusion coefficient, share viscosity, molecular dynamics simulation, electric field strength

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Authors: Pavle Dakić, Dimitrije Kotur, Zoran Stojanović

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This paper presents the results of the study in which the excitation system fault of synchronous generator is simulated. In a case of excitation system fault (loss of field), distance relay is used to prevent further damage. Loss-of-field relay calculates complex impedance using measured voltage and current at the generator terminals. In order to obtain phasors from sampled measured values, discrete Fourier transform is used. All simulations are conducted using Matlab and Simulink software package. The analysis is conducted on the two machine system which supplies equivalent load. While simulating loss of excitation on one generator in different conditions (at idle operation, weakly loaded, and fully loaded), diagrams of active power, reactive power, and measured impedance are analyzed and monitored. Moreover, in the simulations, the effect of generator load on relay tripping time is investigated. In conclusion, the performed tests confirm that the fault in the excitation system can be detected by measuring the impedance.

Keywords: loss-of-excitation, synchronous generator, distance protection, Fourier transformation

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Authors: Mahendra Singh, Narasimhareddy Ravuru

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For the past decade, the production of biodiesel has significantly increased along with its by-product, glycerol. Biodiesel-derived glycerol massive entry into the glycerol market has caused its value to plummet. Newer ways to utilize the glycerol by-product must be implemented or the biodiesel industry will face serious economic problems. The biodiesel industry should consider steam reforming glycerol to produce hydrogen gas. Steam reforming is the most efficient way of producing hydrogen and there is a lot of demand for it in the petroleum and chemical industries. This study investigates the feasibility of glycerol steam reforming in an industrial sized fixed bed reactor. In this paper, using computational fluid dynamic (CFD) simulations, the extent of the transport resistances that would occur in an industrial sized reactor can be visualized. An important parameter in reactor design is the size of the catalyst particle. The size of the catalyst cannot be too large where transport resistances are too high, but also not too small where an extraordinary amount of pressure drop occurs. The goal of this paper is to find the best catalyst size under various flow rates that will result in the highest conversion. Computational fluid dynamics simulated the transport resistances and a pseudo-homogenous reactor model was used to evaluate the pressure drop and conversion. CFD simulations showed that glycerol steam reforming has strong internal diffusion resistances resulting in extremely low effectiveness factors. In the pseudo-homogenous reactor model, the highest conversion obtained with a Reynolds number of 100 (29.5 kg/h) was 9.14% using a 1/6 inch catalyst diameter. Due to the low effectiveness factors and high carbon deposition rates, a fluidized bed is recommended as the appropriate reactor to carry out glycerol steam reforming.

Keywords: computational fluid dynamic, fixed bed reactor, glycerol, steam reforming, biodiesel

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Authors: Bonchan Koo, Junhee Han, Dohyung Lee

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The research attempts to evaluate the accuracy and efficiency of a design optimization procedure which combines wavelets-based solution algorithm and proper orthogonal decomposition (POD) database management technique. Aerodynamic design procedure calls for high fidelity computational fluid dynamic (CFD) simulations and the consideration of large number of flow conditions and design constraints. Even with significant computing power advancement, current level of integrated design process requires substantial computing time and resources. POD reduces the degree of freedom of full system through conducting singular value decomposition for various field simulations. For additional efficiency improvement of the procedure, adaptive wavelet technique is also being employed during POD training period. The proposed design procedure was applied to the optimization of wing aerodynamic performance. Throughout the research, it was confirmed that the POD/wavelets design procedure could significantly reduce the total design turnaround time and is also able to capture all detailed complex flow features as in full order analysis.

Keywords: POD (Proper Orthogonal Decomposition), wavelets, CFD, design optimization, ROM (Reduced Order Model)

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Authors: Juan Antonio Mondragon Sanchez, Ruben Santamaria

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The DNA G-quadruplex is a four-stranded DNA structure formed by stacked planes of four base paired guanines (G-quartet). Guanine rich DNA sequences appear in many sites of genomic DNA and can potential form G-quadruplexes, such as those occurring at 3'-terminus of the human telomeric DNA. The formation and stabilization of a G-quadruplex by small ligands at the telomeric region can inhibit the telomerase activity. In turn, the ligands can be used to down regulate oncogene expression making G-quadruplex an attractive target for anticancer therapy. Many G-quadruplex ligands have been proposed with a planar core to facilitate the pi–pi stacking and electrostatic interactions with the G-quartets. However, many drug candidates are impossibilitated to discriminate a G-quadruplex from a double helix DNA structure. In this context, it is important to investigate the site topology for the interaction of a G-quadruplex with a ligand. In this work, we determine the free energy surface of a G-quadruplex-ligand to study the binding modes of the G-quadruplex (TG4T) with the daunomycin (DM) drug. The complex TG4T-DM is studied using classical molecular dynamics in combination with metadynamics simulations. The metadynamics simulations permit an enhanced sampling of the conformational space with a modest computational cost and obtain free energy surfaces in terms of the collective variables (CV). The free energy surfaces of TG4T-DM exhibit other local minima, indicating the presence of additional binding modes of daunomycin that are not observed in short MD simulations without the metadynamics approach. The results are compared with similar calculations on a different structure (the mutated mu-G4T-DM where the 5' thymines on TG4T-DM have been deleted). The results should be of help to design new G-quadruplex drugs, and understand the differences in the recognition topology sites of the duplex and quadruplex DNA structures in their interaction with ligands.

Keywords: g-quadruplex, cancer, molecular dynamics, metadynamics

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Authors: A. Miloud

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In this work, the results of numerical simulations of the turbulent flow with 3D heat transfer are presented for the case of two U-shaped channels and rotating rectangular section. The purpose of this investigation was to study the effect of the corrugated walls of the heated portion on the improved cooling, in particular the influence of the wavelength. The calculations were performed for a Reynolds number ranging from 10 000 to 100 000, two values of the number of rotation (Ro = 0.0 to 0.14) and a ratio of the restricted density to 0.13. In these simulations, ANSYS FLUENT code was used to solve the Reynolds equations expressing relations between different fields averaged variables over time. Model performance k-omega SST model and RSM are evaluated through a comparison of the numerical results for each model and the experimental and numerical data available. In this work, detailed average temperature predictions, the scope of the secondary flow and distributions of local Nusselt are presented. It turns out that the corrugated configuration further urges the heat exchange provided to reduce the velocity of the coolant inside the channel.

Keywords: cooling blades, corrugated walls, model k-omega SST and RSM, fluent code, rotation effect

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Authors: N. Philipova

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The influence of the geometric parameters of trapezoidal labyrinth channel on the emitter discharge is investigated in this work. The impact of the dentate angle, the dentate spacing, and the dentate height are studied among the geometric parameters of the labyrinth channel. Numerical simulations of the water flow movement are performed according to central cubic composite design using Commercial codes GAMBIT and FLUENT. Inlet pressure of the dripper is set up to be 1 bar. The objective of this paper is to derive a mathematical model of the emitter discharge depending on the dentate angle, the dentate spacing, the dentate height of the labyrinth channel. As a result, the obtained mathematical model is a second-order polynomial reporting 2-way interactions among the geometric parameters. The dentate spacing has the most important and positive influence on the emitter discharge, followed by the simultaneous impact of the dentate spacing and the dentate height. The dentate angle in the observed interval has no significant effect on the emitter discharge. The obtained model can be used as a basis for a future emitter design.

Keywords: drip irrigation, labyrinth channel hydrodynamics, numerical simulations, Reynolds stress model.

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Authors: Zdravko Eškinja, Lovre Miljanić, Ognjen Kuljača

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This paper is an overview of simulation tools used to model specific thermal dynamics that occurs while controlling double skin façade. Research has been conducted on simplified construction with single zone where one side is glazed. Heat flow and temperature responses are simulated in three different simulation tools: IDA-ICE, EnergyPlus and HAMBASE. The excitation of observed system, used in all simulations, was a temperature step of exterior environment. Air infiltration, insulation and other disturbances are excluded from this research. Although such isolated behaviour is not possible in reality, experiments are carried out to gain novel information about heat flow transients which are not observable under regular conditions. Results revealed new possibilities for adapting the parameters of the neural network regulator. Along numerical simulations, the same set-up has been also tested in a real-time experiment with a 1:18 scaled model and thermal chamber. The comparison analysis brings out interesting conclusion about simulation accuracy in this particular case.

Keywords: double skin façade, experimental tests, heat control, heat flow, simulated tests, simulation tools

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Authors: Tzu-Ping Lin, Shing-Ru Yang

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Climate change has a significant impact on human living environment, while the traditional settlement may suffer extreme thermal stress due to its specific building type and living behavior. This study selected Lutaoyang, which is the largest settlement in mountainous areas of Tainan County, for the investigation area. The microclimate parameters, such as air temperature, relative humidity, wind speed, and mean radiant temperature. The micro climate parameters were also simulated by the ENVI-met model. The results showed the banyan tree area providing good thermal comfort condition due to the shading. On the contrary, the courtyard (traditionally for the crops drying) surrounded by low rise building and consisted of artificial pavement contributing heat stress especially in summer noon. In the climate change simulations, the courtyard will become very hot and are not suitable for residents activities. These analytical results will shed light on the sustainability related to thermal environment in traditional settlements and develop adaptive measure towards sustainable development under the climate change challenges.

Keywords: thermal environment, traditional settlement, ENVI-met, Taiwan

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Authors: John Sweeney, Martin Leeming, Raj Thaker, Cristina L. Tuinea-Bobe

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Shrink wrapping is widely used as a method for secondary packaging to assemble individual items, such as cans or other consumer products, into single packages. This method involves conveying the packages into heated tunnels and so has the disadvantages that it is energy-intensive, and, in the case of aerosol products, potentially hazardous. We are developing an automated packaging system that uses stretch wrapping to address both these problems, by using a mechanical rather than a thermal process. In this study, we present a comparative study of shrink wrapping and stretch wrapping materials to assess the relative capability of candidate stretch wrap polymer film in terms of mechanical response. The stretch wrap materials are of oriented polymer and therefore elastically anisotropic. We are developing material constitutive models that include both anisotropy and nonlinearity. These material models are to be incorporated into computer simulations of the automated stretch wrapping system. We present results showing the validity of these models and the feasibility of applying them in the simulations.

Keywords: constitutive model, polymer, mechanical testing, wrapping system

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Authors: Rabia Korkmaz Tan, Şebnem Bora

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The major problem encountered when modeling complex systems with agent-based modeling and simulation techniques is the existence of large parameter spaces. A complex system model cannot be expected to reflect the whole of the real system, but by specifying the most appropriate parameters, the actual system can be represented by the model under certain conditions. When the studies conducted in recent years were reviewed, it has been observed that there are few studies for parameter tuning problem in agent based simulations, and these studies have focused on tuning parameters of a single model. In this study, an approach of parameter tuning is proposed by using metaheuristic algorithms such as Genetic Algorithm (GA), Particle Swarm Optimization (PSO), Artificial Bee Colonies (ABC), Firefly (FA) algorithms. With this hybrid structured study, the parameter tuning problems of the models in the different fields were solved. The new approach offered was tested in two different models, and its achievements in different problems were compared. The simulations and the results reveal that this proposed study is better than the existing parameter tuning studies.

Keywords: parameter tuning, agent based modeling and simulation, metaheuristic algorithms, complex systems

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Authors: Nahla Elazab, Mohamed Aboudina, Ghada Ibrahim, Hossam Fahmy, Ahmed Khalil

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This paper presents the developed memristor based demodulators for eight circular Quadrature Amplitude Modulation (QAM) and Binary Frequency Shift Keying (BFSK) operating at relatively high frequency. In our implementations, the experimental-based ‘nonlinear’ dopant drift model is adopted along with the proposed circuits providing incorporation of all known non-idealities of practically realized memristor and gaining high operation frequency. The suggested designs leverage the distinctive characteristics of the memristor device, definitely, its changeable average memristance versus the frequency, phase and amplitude of the periodic excitation input. The proposed demodulators feature small integration area, low power consumption, and easy implementation. Moreover, the proposed QAM demodulator precludes the requirement for the carrier recovery circuits. In doing so, the designs were validated by transient simulations using the nonlinear dopant drift memristor model. The simulations results show high agreement with the theory presented.

Keywords: BFSK, demodulator, high frequency memristor applications, memristor based analog circuits, nonlinear dopant drift model, QAM

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Authors: Kishor T. Zingre, Seshadhri Srinivasan

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Energy consumption by the building sector is increasing at an alarming rate throughout the world and leading to more building-related CO₂ emissions into the environment. In buildings, the main contributors to energy consumption are heating, ventilation, and air-conditioning (HVAC) systems, lighting, and electrical appliances. It is hypothesised that the energy efficiency in buildings can be achieved by implementing sustainable technologies such as i) enhancing the thermal resistance of fabric materials for reducing heat gain (in hotter climates) and heat loss (in colder climates), ii) enhancing daylight and lighting system, iii) HVAC system and iv) occupant localization. Energy performance of various sustainable technologies is highly dependent on climatic conditions. This paper investigated the use of machine learning techniques for accurate prediction of air-conditioning energy in seasonal climates. The data required to train the machine learning techniques is obtained using the computational simulations performed on a 3-story commercial building using EnergyPlus program plugged-in with OpenStudio and Google SketchUp. The EnergyPlus model was calibrated against experimental measurements of surface temperatures and heat flux prior to employing for the simulations. It has been observed from the simulations that the performance of sustainable fabric materials (for walls, roof, and windows) such as phase change materials, insulation, cool roof, etc. vary with the climate conditions. Various renewable technologies were also used for the building flat roofs in various climates to investigate the potential for electricity generation. It has been observed that the proposed technique overcomes the shortcomings of existing approaches, such as local linearization or over-simplifying assumptions. In addition, the proposed method can be used for real-time estimation of building air-conditioning energy.

Keywords: building energy efficiency, energyplus, machine learning techniques, seasonal climates

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Authors: Jaber H. Almutairi, Hosny Z. Abou-Ziyan, Issa F. Almesri, Mosab A. Alrahmani

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The present work investigates the behavior of fluid flow inside tunnel kilns using 3D-CFD (Computational Fluid Dynamics) simulations. The CFD simulations are carried out with the FLUENT software and validated against experimental results on fluid flow and heat transfer in tunnel kilns. A grid dependency study is conducted in the current work to improve the accuracy of the results. Three turbulence models k–ω, standard k–ε, and RNG k–ε are tested where k–ω model gives the best results in comparison with the experiment. The numerical results reveal an intriguing phenomenon where a long flow separation zone behind the setting is observed under different geometric and operation conditions. It was found that the uniformity of flow distribution can be substantially improved by rearranging the geometrical parameters of brick setting relative to kiln/setting. This improvement of flow distribution plays a critical role to enhance the quality and quantity of the production. It can be concluded that a better design and operation of tunnel kilns in terms of productivity and energy consumption can be obtained by taking into consideration the flow uniformity inside the tunnel kilns using CFD modelling.

Keywords: tunnel kilns, flow separation, flow uniformity, computational fluid dynamics

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Authors: Kamal Hammad, Alexey Fedorenko, Ivan Sergeichev

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This study uses analytical modeling, experimental testing, and explicit numerical simulations to evaluate failure and spall damage in Carbon Fiber-Reinforced Polymer (CFRP) composite confinement vessels. It investigates the response of composite materials to explosive loading dynamic impact, revealing varied failure modes. Hashin damage was used to model inplane failure, while the Virtual Crack Closure Technique (VCCT) modeled inter-laminar damage. Results show moderate agreement between simulations and experiments regarding free surface velocity and failure stresses, with discrepancies due to wire alignment imperfections and wave reverberations in the experimental test. The findings can improve design and risk-reduction strategies in high-risk scenarios, leading to enhanced safety and economic efficiency in material assessment and structural design processes.

Keywords: explicit, numerical, spall, damage, CFRP, composite, vessels, explosive, dynamic, impact, Hashin, VCCT

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Authors: Tanja Kreitenweis

Abstract:

Lifelong learning is increasingly seen as essential for coping with the rapidly changing work environment. To this end, serious games can provide convenient and straightforward access to complex knowledge for all age groups. However, learning achievements depend largely on a learner’s non-cognitive skill disposition (e.g., motivation, self-belief, playfulness, and openness). With the aim of combining the fields of serious games and non-cognitive skills, this research focuses in particular on the use of a business simulation, which conveys change management insights. Business simulations are a subset of serious games and are perceived as a non-traditional learning method. The presented objectives of this work are versatile: (1) developing a scale, which measures learners’ knowledge and skills level before and after a business simulation was played, (2) investigating the influence of non-cognitive skills on learning in this business simulation environment and (3) exploring the moderating role of team preference in this type of learning setting. First, expert interviews have been conducted to develop an appropriate measure for learners’ skills and knowledge assessment. A pretest-posttest experimental design with German management students was implemented to approach the remaining objectives. By using the newly developed, reliable measure, it was found that students’ skills and knowledge state were higher after the simulation had been played, compared to before. A hierarchical regression analysis revealed two positive predictors for this outcome: motivation and self-esteem. Unexpectedly, playfulness had a negative impact. Team preference strengthened the link between grit and playfulness, respectively, and learners’ skills and knowledge state after completing the business simulation. Overall, the data underlined the potential of business simulations to improve learners’ skills and knowledge state. In addition, motivational factors were found as predictors for benefitting most from the applied business simulation. Recommendations are provided for how pedagogues can use these findings.

Keywords: business simulations, change management, (experiential) learning, non-cognitive skills, serious games

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Authors: Dmitry V. Fomichev, Vladimir I. Solonin

Abstract:

In this paper, experimental and numerical study of hydrodynamic characteristics of the air coolant flow in the test wire-wrapped assembly is presented. The test assembly has 37 rods, which are similar to the real fuel pins of the BREST-OD-300 fuel assemblies geometrically. Air open loop test facility installed at the “Nuclear Power Plants and Installations” department of BMSTU was used to obtain the experimental data. The obtaining altitudinal distribution of static pressure in the near-wall test assembly as well as velocity and temperature distribution of coolant flow in the test sections can give us some new knowledge about the mechanism of formation of the turbulence flow structure in the wire wrapped fuel assemblies. Numerical simulations of the turbulence flow has been accomplished using ANSYS Fluent 14.5. Different non-local turbulence models have been considered, such as standard and RNG k-e models and k-w SST model. Results of numerical simulations of the flow based on the considered turbulence models give the best agreement with the experimental data and help us to carry out strong analysis of flow characteristics.

Keywords: wire-spaces fuel assembly, turbulent flow structure, computation fluid dynamics

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Authors: Nina Philipova

Abstract:

The influence of the geometric parameters of trapezoidal labyrinth channel on the pressure losses along the labyrinth length is investigated in this work. The impact of the dentate height is studied at fixed values of the dentate angle and the dentate spacing. The objective of the work presented in this paper is to derive a mathematical model of the pressure losses along the labyrinth length depending on the dentate height. The numerical simulations of the water flow movement are performed by using Commercial codes ANSYS GAMBIT and FLUENT. Dripper inlet pressure is set up to be 1 bar. As a result, the mathematical model of the pressure losses is determined as a second-order polynomial by means Commercial code STATISTIKA. Bi-objective optimization is performed by using the mean algebraic function of utility. The optimum value of the dentate height is defined at fixed values of the dentate angle and the dentate spacing. The derived model of the pressure losses and the optimum value of the dentate height are used as a basis for a more successful emitter design.

Keywords: drip irrigation, labyrinth channel hydrodynamics, numerical simulations, Reynolds stress model

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Authors: José Davi Oliveira De Moura, Chou Sin Chan

Abstract:

In this study, the effect of convective momentum transport (CMT) on the life of cyclone systems and their organization is analyzed. A case of strong precipitation, in the southeast of Brazil, was simulated using Eta model with two kinds of convective parameterization: Kain-Fritsch without CMT and Kain-fritsch with CMT. Reanalysis data from CFSR were used to compare Eta model simulations. The Wind, mean sea level pressure, rain and temperature are included in analysis. The rain was evaluated by Equitable Threat Score (ETS) and Bias Index; the simulations were compared among themselves to detect the influence of CMT displacement on the systems. The result shows that CMT process decreases the intensity of meso cyclones (higher pressure values on nuclei) and change the positions and production of rain. The decrease of intensity in meso cyclones should be caused by the dissolution of momentum from lower levels from up levels. The rain production and rain distribution were altered because the displacement of the larger systems scales was changed. In addition, the inclusion of CMT process is very important to improve the simulation of life time of meteorological systems.

Keywords: convection, Kain-Fritsch, momentum, parameterization

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Authors: Teng Li, Kamran Mohseni

Abstract:

This paper presents an inviscid regularization technique for the incompressible two-phase flow simulations. This technique is known as observable method due to the understanding of observability that any feature smaller than the actual resolution (physical or numerical), i.e., the size of wire in hotwire anemometry or the grid size in numerical simulations, is not able to be captured or observed. Differ from most regularization techniques that applies on the numerical discretization, the observable method is employed at PDE level during the derivation of equations. Difficulties in the simulation and analysis of realistic fluid flow often result from discontinuities (or near-discontinuities) in the calculated fluid properties or state. Accurately capturing these discontinuities is especially crucial when simulating flows involving shocks, turbulence or sharp interfaces. Over the past several years, the properties of this new regularization technique have been investigated that show the capability of simultaneously regularizing shocks and turbulence. The observable method has been performed on the direct numerical simulations of shocks and turbulence where the discontinuities are successfully regularized and flow features are well captured. In the current paper, the observable method will be extended to two-phase interfacial flows. Multiphase flows share the similar features with shocks and turbulence that is the nonlinear irregularity caused by the nonlinear terms in the governing equations, namely, Euler equations. In the direct numerical simulation of two-phase flows, the interfaces are usually treated as the smooth transition of the properties from one fluid phase to the other. However, in high Reynolds number or low viscosity flows, the nonlinear terms will generate smaller scales which will sharpen the interface, causing discontinuities. Many numerical methods for two-phase flows fail at high Reynolds number case while some others depend on the numerical diffusion from spatial discretization. The observable method regularizes this nonlinear mechanism by filtering the convective terms and this process is inviscid. The filtering effect is controlled by an observable scale which is usually about a grid length. Single rising bubble and Rayleigh-Taylor instability are studied, in particular, to examine the performance of the observable method. A pseudo-spectral method is used for spatial discretization which will not introduce numerical diffusion, and a Total Variation Diminishing (TVD) Runge Kutta method is applied for time integration. The observable incompressible Euler equations are solved for these two problems. In rising bubble problem, the terminal velocity and shape of the bubble are particularly examined and compared with experiments and other numerical results. In the Rayleigh-Taylor instability, the shape of the interface are studied for different observable scale and the spike and bubble velocities, as well as positions (under a proper observable scale), are compared with other simulation results. The results indicate that this regularization technique can potentially regularize the sharp interface in the two-phase flow simulations

Keywords: Euler equations, incompressible flow simulation, inviscid regularization technique, two-phase flow

Procedia PDF Downloads 502