Search results for: Monte Carlo simulations

Authors: W. Nootcharin, S. Sujittra, K. Mayuso, K. Kornphimol, M. Rawiwan

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Silver has distinct antibacterial properties and has been used as a component of commercial products with many applications. An increasing number of commercial products cause risks of silver effects for human and environment such as the symptoms of Argyria and the release of silver to the environment. Therefore, the detection of silver in the aquatic environment is important. The colorimetric chemosensor is designed by the basic of ligand interactions with a metal ion, leading to the change of signals for the naked-eyes which are very useful method to this application. Dithizone ligand is considered as one of the effective chelating reagents for metal ions due to its high selectivity and sensitivity of a photochromic reaction for silver as well as the linear backbone of dithizone affords the rotation of various isomeric forms. The present study is focused on the conformation and interaction of silver ion and silver nanoparticles (AgNPs) with dithizone using density functional theory (DFT). The interaction parameters were determined in term of binding energy of complexes and the geometry optimization, frequency of the structures and calculation of binding energies using density functional approaches B3LYP and the 6-31G(d,p) basis set. Moreover, the interaction of silver–dithizone complexes was supported by UV–Vis spectroscopy, FT-IR spectrum that was simulated by using B3LYP/6-31G(d,p) and 1H NMR spectra calculation using B3LYP/6-311+G(2d,p) method compared with the experimental data. The results showed the ion exchange interaction between hydrogen of dithizone and silver atom, with minimized binding energies of silver–dithizone interaction. However, the result of AgNPs in the form of complexes with dithizone. Moreover, the AgNPs-dithizone complexes were confirmed by using transmission electron microscope (TEM). Therefore, the results can be the useful information for determination of complex interaction using the analysis of computer simulations.

Keywords: silver nanoparticles, dithizone, DFT, NMR

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Authors: Maurice A. Duka, Leobel Von Q. Tamayo, Niño Carlo I. Casim

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The paucity of long-term measurements and monitoring of accurate water quality parameter profiles is evident for small and deep tropical lakes in Southeast Asia. This leads to a poor understanding of the stratification and mixing dynamics of these lakes in the region. The water quality dynamics of Sampaloc Lake, a tropical crater lake (104 ha, 27 m deep) in the Philippines, were investigated to understand how monsoon-driven conditions impact water quality and ecological health. Located in an urban area with approximately 10% of its surface area allocated to aquaculture, the lake is subject to distinct seasonal changes associated with the Northeast (NE) and Southwest (SW) monsoons. NE Monsoon typically occurs from October to April, while SW monsoon from May to September. These monsoons influence the lake’s water temperature, dissolved oxygen (DO), chlorophyll-α (chl-α), phycocyanin (PC), and turbidity, leading to significant seasonal variability. Monthly field observations of water quality parameters were made from October 2022 to September 2023 using a multi-parameter probe, YSI ProDSS, together with the collection of meteorological data during the same period. During the NE monsoon, cooler air temperatures and winds with sustained speeds caused surface water temperatures to drop from 30.9 ºC in October to 25.5 ºC in January, resulting in the weakening of stratification and eventually in lake turnover. This turnover redistributed nutrients from hypolimnetic layers to surface layers, increasing chl-α and PC levels (14-41 and 0-2 µg/L) throughout the water column. The fish kill was also observed during the lake’s turnover event as a result of the mixing of hypoxic hypolimnetic waters. Turbidity levels (0-3 NTU) were generally low but showed mid-column peaks in October, which was linked to thermocline-related effects, while low values in November followed heavy rainfall dilution and mixing effects. Conversely, the SW monsoon showed increased surface temperatures (28-30 ºC), shallow thermocline formations (3-11 m), and lower surface chl-α and PC levels (2-8 and 0-0.5 µg/L, respectively), likely due to limited nutrient mixing and more stable stratification. Turbidity was notably higher also in July (11-15 NTU) due to intense rainfall and reduced light penetration, which minimized photosynthetic activity. The SW monsoon also coincided with the typhoon season in the study area, resulting in partial upwelling of nutrients during strong storm events. These findings emphasize the need for continued monitoring of Sampaloc Lake’s seasonal water quality patterns, as monsoon-driven changes are crucial to maintaining its ecological balance and sustainability.

Keywords: seasonal water quality dynamics, Philippine tropical lake, monsoon-driven conditions, stratification and mixing

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Authors: E. Cintura, M. I. Gomes

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Nowadays, sustainable development issues have a key role in the planning of the man-made environment. Ensuring this development means limiting the impact of human activity on nature. It is essential to secure healthy places and good living conditions. For these reasons, indoor air quality and building materials play a fundamental role in sustainable architectural projects. These factors significantly affect human health: they can radically change the quality of the internal environment and energy consumption. The use of natural materials such as earth has many beneficial aspects in comfort and indoor air quality. As well as advantages in the environmental impact of the construction, they ensure a low energy consumption. Since they are already present in nature, their production and use do not require a high-energy consumption. Furthermore, they have a high thermo-hygrometric capacity, being able to absorb moisture, contributing positively to indoor conditions. Indoor air quality is closely related to relative humidity. For these reasons, it can be affirmed that the use of earth materials guarantees a sustainable development and at the same time improves the health of the building users. This paper summarizes several researches that demonstrate the importance of indoor air quality for human health and how it strictly depends on the building materials used. Eco-efficient plasters are also considered: earth and ash mortar. The bibliography consulted has the objective of supporting future experimental and laboratory analyzes. It is necessary to carry on with research by the use of simulations and testing to confirm the hygrothermal properties of eco-efficient plasters and therefore their ability to improve indoor air quality.

Keywords: hygroscopicity, hygrothermal comfort, mortar, plaster

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Authors: Mahmoud A. Abdulhamid

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Poly(ether-ether-ketone) (PEEK) has received increased attention due to its outstanding performance in different membrane applications including gas and liquid separation. However, it suffers from a semi-crystalline morphology, bad solubility and low porosity. To fabricate membranes from PEEK, the usage of harsh acid such as sulfuric acid is essential, regardless its hazardous properties. In this work, we report the molecular design of poly(ether-ether-ketones) (iPEEKs) with intrinsic porosity character, by incorporating kinked units into PEEK backbone such as spirobisindane, Tröger's base, and triptycene. The porous polymers were used to fabricate stable membranes for organic solvent nanofiltration application. To better understand the mechanism, we conducted molecular dynamics simulations to evaluate the possible interactions between the polymers and the solvents. Notable enhancement in separation performance was observed confirming the importance of molecular engineering of high-performance polymers. The iPEEKs demonstrated good solubility in polar aprotic solvents, a high surface area of 205–250 m² g⁻¹, and excellent thermal stability. Mechanically flexible nanofiltration membranes were prepared from N-methyl-2-pyrrolidone dope solution at iPEEK concentrations of 19–35 wt%. The molecular weight cutoff of the membranes was fine-tuned in the range of 450–845 g mol⁻¹ displaying 2–6 fold higher permeance (3.57–11.09 L m⁻² h⁻¹ bar⁻¹) than previous reports. The long-term stabilities were demonstrated by a 7 day continuous cross-flow filtration.

Keywords: molecular engineering, polymer synthesis, membrane fabrication, liquid separation

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Authors: Kheira Hamaida, Mohamed Salah Halati

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In this current paper, our aim work is to link as possible the obtained simulation results and the other experimental ones, just focusing on the electronic and optical properties of ZnSe. The predictive spectra of the total and partial densities of states using the Full Potential Linearized/Augmented Plane Wave method with the newly Tran-Blaha (TB) modified Becke-Johnson (mBJ) exchange-correlation potential (EXC). So the upper valence energy (UVE) levels contain the relative contribution of Se-(4p and 3d) states with considerable contribution from the electrons of Zn-2s orbital. The dielectric function of w-ZnSe, with its two parts, appears with a noticeable anisotropy character. The microscopic origins of the electronic states that are responsible for the observed peaks in the spectrum are determined through the decomposition of the spectrum to the individual contributions of the electronic transitions between the pairs of bands, where Vi is an occupied state in the valence band, and Ci is an unoccupied state in the conduction band. X-PES (X Ray-Photo Electron Spectroscopy) is an important technique used to probe the homogeneity, stoichiometry, and purity state of the title compound. In order to check the electron transitions derived from simulations and the others from Reflected Electron Energy Loss Spectroscopy (REELS) technique which was of great sensitivity, is used to determine the interband electronic transitions. In the optical window (Eg), all the electron energy states created were also determined through the specific gaussian deconvolution of the photoluminescence spectrum (PLS) that probed under a room temperature (RT).

Keywords: spectroscopy, WIEN2K, IIB-VIA semiconductors, dielectric function

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Authors: Fadi Eleiwi, Taous Meriem Laleg-Kirati

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This paper presents a complete dynamic modeling of a membrane distillation process. The model contains two consistent dynamic models. A 2D advection-diffusion equation for modeling the whole process and a modified heat equation for modeling the membrane itself. The complete model describes the temperature diffusion phenomenon across the feed, membrane, permeate containers and boundary layers of the membrane. It gives an online and complete temperature profile for each point in the domain. It explains heat conduction and convection mechanisms that take place inside the process in terms of mathematical parameters, and justify process behavior during transient and steady state phases. The process is monitored for any sudden change in the performance at any instance of time. In addition, it assists maintaining production rates as desired, and gives recommendations during membrane fabrication stages. System performance and parameters can be optimized and controlled using this complete dynamic model. Evolution of membrane boundary temperature with time, vapor mass transfer along the process, and temperature difference between membrane boundary layers are depicted and included. Simulations were performed over the complete model with real membrane specifications. The plots show consistency between 2D advection-diffusion model and the expected behavior of the systems as well as literature. Evolution of heat inside the membrane starting from transient response till reaching steady state response for fixed and varying times is illustrated.

Keywords: membrane distillation, dynamical modeling, advection-diffusion equation, thermal equilibrium, heat equation

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Authors: Bruno Coelho Lima, Joao F.A. Martos, Paulo G. P. Toro, Israel S. Rego

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The shock tube is a ground-facility widely used in aerospace and aeronautics science and technology for studies on gas dynamic and chemical-physical processes in gases at high-temperature, explosions and dynamic calibration of pressure sensors. A shock tube in its simplest form is comprised of two separate tubes of equal cross-section by a diaphragm. The diaphragm function is to separate the two reservoirs at different pressures. The reservoir containing high pressure is called the Driver, the low pressure reservoir is called Driven. When the diaphragm is broken by pressure difference, a normal shock wave and non-stationary (named Incident Shock Wave) will be formed in the same place of diaphragm and will get around toward the closed end of Driven. When this shock wave reaches the closer end of the Driven section will be completely reflected. Now, the shock wave will interact with the boundary layer that was created by the induced flow by incident shock wave passage. The interaction between boundary layer and shock wave force the separation of the boundary layer. The aim of this paper is to make an analysis of influences of separation of the boundary layer in the reservoir pressure in the shock tube. A comparison among CDF (Computational Fluids Dynamics), experiments test and analytical analysis were performed. For the analytical analysis, some routines in Python was created, in the numerical simulations (Computational Fluids Dynamics) was used the Ansys Fluent, and the experimental tests were used T1 shock tube located in IEAv (Institute of Advanced Studies).

Keywords: boundary layer separation, moving shock wave, shock tube, transient simulation

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Authors: Majid Samiee Zenoozian

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The Persian Gulf is a bordering sea with an normal depth of 35 m and a supreme depth of 100 m near its narrow appearance. Its lengthen bathymetric axis divorces two main geological shires — the steady Arabian Foreland and the unbalanced Iranian Fold Belt — which are imitated in the conflicting shore and bathymetric morphologies of Arabia and Iran. The sediments were experimented with from 72 offshore positions through an oceanographic cruise in the winter of 2018. Throughout the observation era, several storms and river discharge actions happened, as well as the major flood on record since 1982. Suspended-sediment focus at all three sites varied in reaction to both wave resuspension and advection of river-derived sediments. We used hydrological models to evaluation and associate the wave height and inundation distance required to carriage the rocks inland. Our results establish that no known or possible storm happening on the Makran coast is accomplished of detaching and transporting the boulders. The fluid mud consequently is conveyed seaward due to gravitational forcing. The measured sediment focus and velocity profiles on the shelf provide a strong indication to provision this assumption. The sediment model is joined with a 3D hydrodynamic module in the Environmental Fluid Dynamics Code (EFDC) model that offers data on estuarine rotation and salinity transport under normal temperature conditions. 3-D sediment transport from model simulations specify dynamic sediment resuspension and transport near zones of highly industrious oyster beds.

Keywords: sediment transport, storm, coast, fluid dynamics

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Authors: Jing Wu, Wei Lv, Yibing Li, Yuanfan You

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The separation of speech signals has become a research hotspot in the field of signal processing in recent years. It has many applications and influences in teleconferencing, hearing aids, speech recognition of machines and so on. The sounds received are usually noisy. The issue of identifying the sounds of interest and obtaining clear sounds in such an environment becomes a problem worth exploring, that is, the problem of blind source separation. This paper focuses on the under-determined blind source separation (UBSS). Sparse component analysis is generally used for the problem of under-determined blind source separation. The method is mainly divided into two parts. Firstly, the clustering algorithm is used to estimate the mixing matrix according to the observed signals. Then the signal is separated based on the known mixing matrix. In this paper, the problem of mixing matrix estimation is studied. This paper proposes an improved algorithm to estimate the mixing matrix for speech signals in the UBSS model. The traditional potential algorithm is not accurate for the mixing matrix estimation, especially for low signal-to noise ratio (SNR).In response to this problem, this paper considers the idea of an improved potential function method to estimate the mixing matrix. The algorithm not only avoids the inuence of insufficient prior information in traditional clustering algorithm, but also improves the estimation accuracy of mixing matrix. This paper takes the mixing of four speech signals into two channels as an example. The results of simulations show that the approach in this paper not only improves the accuracy of estimation, but also applies to any mixing matrix.

Keywords: DBSCAN, potential function, speech signal, the UBSS model

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Authors: Florian Wagner, Christoph Schmidt, Vincent Bagnoud

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Understanding the interaction of ultra-intense laser pulses with overcritical targets is of major interest for many applications such as laser-driven ion acceleration, fast ignition in the frame of inertial confinement fusion or high harmonic generation and the creation of attosecond pulses. One particular aspect of this interaction is the shift of the critical surface, where the laser pulse is stopped and the absorption is at maximum, due to the radiation pressure induced by the laser pulse, also referred to as laser hole boring. We investigate laser-hole boring experimentally by measuring the backscattered spectrum which is doppler-broadened because of the movement of the reflecting surface. Using the high-power, high-energy laser system PHELIX in Darmstadt, we gathered an extensive set of data for different laser intensities ranging from 10^18 W/cm2 to 10^21 W/cm2, two different levels of the nanosecond temporal contrast (10^6 vs. 10^11), elliptical and linear polarization and varying target configurations. In this contribution we discuss how the maximum velocity of the critical surface depends on these parameters. In particular we show that by increasing the temporal contrast the maximum hole boring velocity is decreased by more than a factor of three. Our experimental findings are backed by a basic analytical model based on momentum and mass conservation as well as particle in cell simulations. These results are of particular importance for fast ignition since they contribute to a better understanding of the transport of the ignitor pulse into the overdense region.

Keywords: laser-hole boring, interaction of ultra-intense lasers with overcritical targets, fast ignition, relativistic laser motter interaction

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Authors: Kwak, Hyo-Gyung, Gang, Han Gul

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In the context of an increasing need for reliability and safety in concrete structures under blast and impact loading condition, the behavior of concrete under high strain rate condition has been an important issue. Since concrete subjected to impact loading associated with high strain rate shows quite different material behavior from that in the static state, several material models are proposed and used to describe the high strain rate behavior under blast and impact loading. In the process of modelling, in advance, mesh dependency in the used finite element (FE) is the key problem because simulation results under high strain-rate condition are quite sensitive to applied FE mesh size. It means that the accuracy of simulation results may deeply be dependent on FE mesh size in simulations. This paper introduces an improved criterion which can minimize the mesh-dependency of simulation results on the basis of the fracture energy concept, and HJC (Holmquist Johnson Cook), CSC (Continuous Surface Cap) and K&C (Karagozian & Case) models are examined to trace their relative sensitivity to the used FE mesh size. To coincide with the purpose of the penetration test with a concrete plate under a projectile (bullet), the residual velocities of projectile after penetration are compared. The correlation studies between analytical results and the parametric studies associated with them show that the variation of residual velocity with the used FE mesh size is quite reduced by applying a unique failure strain value determined according to the proposed criterion.

Keywords: high strain rate concrete, penetration simulation, failure strain, mesh-dependency, fracture energy

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Authors: Y. Kumru, K. Enhos, H. Köymen

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In this paper, we report the experimental results on using complementary Golay coded signals at 7.5 MHz to detect breast microcalcifications of 50 µm size. Simulations using complementary Golay coded signals show perfect consistence with the experimental results, confirming the improved signal to noise ratio for complementary Golay coded signals. For improving the success on detecting the microcalcifications, orthogonal complementary Golay sequences having cross-correlation for minimum interference are used as coded signals and compared to tone burst pulse of equal energy in terms of resolution under weak signal conditions. The measurements are conducted using an experimental ultrasound research scanner, Digital Phased Array System (DiPhAS) having 256 channels, a phased array transducer with 7.5 MHz center frequency and the results obtained through experiments are validated by Field-II simulation software. In addition, to investigate the superiority of coded signals in terms of resolution, multipurpose tissue equivalent phantom containing series of monofilament nylon targets, 240 µm in diameter, and cyst-like objects with attenuation of 0.5 dB/[MHz x cm] is used in the experiments. We obtained ultrasound images of monofilament nylon targets for the evaluation of resolution. Simulation and experimental results show that it is possible to differentiate closely positioned small targets with increased success by using coded excitation in very weak signal conditions.

Keywords: coded excitation, complementary golay codes, DiPhAS, medical ultrasound

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Authors: Ahmad Fahim Nasiry, Shigeo Honma

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We examine two-dimensional oil displacement by water in a petroleum reservoir. The pore fluid is immiscible, and the porous media is homogenous and isotropic in the horizontal direction. Buckley-Leverett theory and a combination of Laplacian and Darcy’s law are used to study the fluid flow through porous media, and the Laplacian that defines the dispersion and diffusion of fluid in the sand using heavy oil is discussed. The reservoir is homogenous in the horizontal direction, as expressed by the partial differential equation. Two main factors which are observed are the water saturation and pressure distribution in the reservoir, and they are evaluated for predicting oil recovery in two dimensions by a physical and mathematical simulation model. We review the numerical simulation that solves difficult partial differential reservoir equations. Based on the numerical simulations, the saturation and pressure equations are calculated by the iterative alternating direction implicit method and the iterative alternating direction explicit method, respectively, according to the finite difference assumption. However, to understand the displacement of oil by water and the amount of water dispersion in the reservoir better, an interpolated contour line of the water distribution of the five-spot pattern, that provides an approximate solution which agrees well with the experimental results, is also presented. Finally, a computer program is developed to calculate the equation for pressure and water saturation and to draw the pressure contour line and water distribution contour line for the reservoir.

Keywords: numerical simulation, immiscible, finite difference, IADI, IDE, waterflooding

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Authors: Junya Kouwa, Shinsuke Matsuno, Chihiro Inoue, Takehiro Himeno, Toshinori Watanabe

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Bi-propellant thrusters use impinging jet atomization to atomize liquid fuel and oxidizer. Atomized propellants are mixed and combusted due to auto-ignitions. Therefore, it is important for a prediction of thruster’s performance to simulate the primary atomization phenomenon; especially, the local mixture ratio can be used as indicator of thrust performance, so it is useful to evaluate it from numerical simulations. In this research, we propose a numerical method for considering bi-liquid and the mixture and install it to CIP-LSM which is a two-phase flow simulation solver with level-set and MARS method as an interfacial tracking method and can predict local mixture ratio distribution downstream from an impingement point. A new parameter, beta, which is defined as the volume fraction of one liquid in the mixed liquid within a cell is introduced and the solver calculates the advection of beta, inflow and outflow flux of beta to a cell. By validating this solver, we conducted a simple experiment and the same simulation by using the solver. From the result, the solver can predict the penetrating length of a liquid jet correctly and it is confirmed that the solver can simulate the mixing of liquids. Then we apply this solver to the numerical simulation of impinging jet atomization. From the result, the inclination angle of fan after the impingement in the bi-liquid condition reasonably agrees with the theoretical value. Also, it is seen that the mixture of liquids can be simulated in this result. Furthermore, simulation results clarify that the injecting condition affects the atomization process and local mixture ratio distribution downstream drastically.

Keywords: bi-propellant thrusters, CIP-LSM, free-surface flow simulation, impinging jet atomization

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Authors: T. Nozu, K. Hibi, T. Nishiie

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This paper discusses the applicability of the numerical model for a damage prediction method of the accidental hydrogen explosion occurring in a hydrogen facility. The numerical model was based on an unstructured finite volume method (FVM) code “NuFD/FrontFlowRed”. For simulating unsteady turbulent combustion of leaked hydrogen gas, a combination of Large Eddy Simulation (LES) and a combustion model were used. The combustion model was based on a two scalar flamelet approach, where a G-equation model and a conserved scalar model expressed a propagation of premixed flame surface and a diffusion combustion process, respectively. For validation of this numerical model, we have simulated the previous two types of hydrogen explosion tests. One is open-space explosion test, and the source was a prismatic 5.27 m3 volume with 30% of hydrogen-air mixture. A reinforced concrete wall was set 4 m away from the front surface of the source. The source was ignited at the bottom center by a spark. The other is vented enclosure explosion test, and the chamber was 4.6 m × 4.6 m × 3.0 m with a vent opening on one side. Vent area of 5.4 m2 was used. Test was performed with ignition at the center of the wall opposite the vent. Hydrogen-air mixtures with hydrogen concentrations close to 18% vol. were used in the tests. The results from the numerical simulations are compared with the previous experimental data for the accuracy of the numerical model, and we have verified that the simulated overpressures and flame time-of-arrival data were in good agreement with the results of the previous two explosion tests.

Keywords: deflagration, large eddy simulation, turbulent combustion, vented enclosure

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Authors: M. O. Adeniyi, R. T. Akinnubi

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The parameterization of turbulent heat fluxes is needed for modeling land-atmosphere interactions in Global Climate Models (GCMs). However, current GCMs still have difficulties with producing reliable turbulent heat fluxes for humid tropical regions, which may be due to inadequate parameterization of the roughness lengths for momentum (z0m) and heat (z0h) transfer. These roughness lengths are usually expressed in term of excess resistance factor (κB^(-1)), and this factor is used to account for different resistances for momentum and heat transfers. In this paper, a more appropriate excess resistance factor (〖 κB〗^(-1)) suitable for low wind speed condition was developed and incorporated into the aerodynamic resistance approach (ARA) in the GCMs. Also, the performance of various standard GCMs κB^(-1) schemes developed for high wind speed conditions were assessed. Based on the in-situ surface heat fluxes and profile measurements of wind speed and temperature from Nigeria Micrometeorological Experimental site (NIMEX), new κB^(-1) was derived through application of the Monin–Obukhov similarity theory and Brutsaert theoretical model for heat transfer. Turbulent flux parameterizations with this new formula provides better estimates of heat fluxes when compared with others estimated using existing GCMs κB^(-1) schemes. The derived κB^(-1) MBE and RMSE in the parameterized QH ranged from -1.15 to – 5.10 Wm-2 and 10.01 to 23.47 Wm-2, while that of QE ranged from - 8.02 to 6.11 Wm-2 and 14.01 to 18.11 Wm-2 respectively. The derived 〖 κB〗^(-1) gave better estimates of QH than QE during daytime. The derived 〖 κB〗^(-1)=6.66〖 Re〗_*^0.02-5.47, where Re_* is the Reynolds number. The derived κB^(-1) scheme which corrects a well documented large overestimation of turbulent heat fluxes is therefore, recommended for most regional models within the tropic where low wind speed is prevalent.

Keywords: humid, tropic, excess resistance factor, overestimation, turbulent heat fluxes

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Authors: Leyla Noroozbabaee, David Nickerson

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We introduce a modular, consistent, reusable bond graph model of the renal nephron’s proximal convoluted tubule (PCT), which can reproduce biological behaviour. In this work, we focus on ion and volume transport in the proximal convoluted tubule of the renal nephron. Modelling complex systems requires complex modelling problems to be broken down into manageable pieces. This can be enabled by developing models of subsystems that are subsequently coupled hierarchically. Because they are based on a graph structure. In the current work, we define two modular subsystems: the resistive module representing the membrane and the capacitive module representing solution compartments. Each module is analyzed based on thermodynamic processes, and all the subsystems are reintegrated into circuit theory in network thermodynamics. The epithelial transport system we introduce in the current study consists of five transport membranes and four solution compartments. Coupled dissipations in the system occur in the membrane subsystems and coupled free-energy increasing, or decreasing processes appear in solution compartment subsystems. These structural subsystems also consist of elementary thermodynamic processes: dissipations, free-energy change, and power conversions. We provide free and open access to the Python implementation to ensure our model is accessible, enabling the reader to explore the model through setting their simulations and reproducibility tests.

Keywords: Bond Graph, Epithelial Transport, Water Transport, Mathematical Modeling

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Authors: Nabila Mohamed, Santiago Aparicio, Bahman Tohidi, Mert Atilhan

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Qatar's one of the biggest problem in processing its natural resource, which is natural gas, is the often occurring blockage in the pipelines caused due to uncontrolled gas hydrate formation in the pipelines. Several millions of dollars are being spent at the process site to dehydrate the blockage safely by using chemical inhibitors. We aim to establish national database, which addresses the physical conditions that promotes Qatari natural gas to form gas hydrates in the pipelines. Moreover, we aim to design and test novel hydrate inhibitors that are suitable for Qatari natural gas and its processing facilities. From these perspectives we are aiming to provide more effective and sustainable reservoir utilization and processing of Qatari natural gas. In this work, we present the initial findings of a QNRF funded project, which deals with the natural gas hydrate formation characteristics of Qatari type gas in both experimental (PVTx) and computational (molecular simulations) methods. We present the data from the two fully automated apparatus: a gas hydrate autoclave and a rocking cell. Hydrate equilibrium curves including growth/dissociation conditions for multi-component systems for several gas mixtures that represent Qatari type natural gas with and without the presence of well known kinetic and thermodynamic hydrate inhibitors. Ionic liquids were designed and used for testing their inhibition performance and their DFT and molecular modeling simulation results were also obtained and compared with the experimental results. Results showed significant performance of ionic liquids with up to 0.5 % in volume with up to 2 to 4 0C inhibition at high pressures.

Keywords: gas hydrates, natural gas, ionic liquids, inhibition, thermodynamic inhibitors, kinetic inhibitors

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Authors: S. Arabnejad, D. W. C. Cheong, H. Chaobin, V. P. W. Shim

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Debonding is the one of the fundamental damage mechanisms in particle field composites. This phenomenon gains more importance in nano composites because of the extensive interfacial region present in these materials. Understanding the debonding mechanism accurately, can help in understanding and predicting the response of nano composites as the interface deteriorates. The small length scale of the phenomenon makes the experimental characterization complicated and the results of it, far from real physical behavior. In this study the damage process in nylon-6/silica interface is examined through Molecular Dynamics (MD) modeling and simulations. The silica has been modeled with three forms of surfaces – without any surface treatment, with the surface treatment of 3-aminopropyltriethoxysilane (APTES) and with Hexamethyldisilazane (HMDZ) surface treatment. The APTES surface modification used to create functional groups on the silica surface, reacts and form covalent bonds with nylon 6 chains while the HMDZ surface treatment only interacts with both particle and polymer by non-bond interaction. The MD model in this study uses a PCFF force field. The atomic model is generated in a periodic box with a layer of vacuum on top of the polymer layer. This layer of vacuum is large enough that assures us from not having any interaction between particle and substrate after debonding. Results show that each of these three models show a different traction separation behavior. However, all of them show an almost bilinear traction separation behavior. The study also reveals a strong correlation between the length of APTES surface treatment and the cohesive strength of the interface.

Keywords: debonding, surface treatment, cohesive response, separation behaviour

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Authors: Jason R. King, Hugh H. T. Liu

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This research presents simulation and experimental work in the visual servoing of a quadrotor Unmanned Aerial Vehicle (UAV) to stabilize overtop of a moving target. Most previous work in the field assumes static or slow-moving, unpredictable targets. In this experiment, the target is assumed to be a friendly ground robot moving freely on a horizontal plane, which shares information with the UAV. This information includes velocity and acceleration information of the ground target to aid the quadrotor in its tracking task. The quadrotor is assumed to have a downward-facing camera which is fixed to the frame of the quadrotor. Only onboard sensing for the quadrotor is utilized for the experiment, with a VICON motion capture system in place used only to measure ground truth and evaluate the performance of the controller. The experimental platform consists of an ArDrone 2.0 and a Create Roomba, communicating using Robot Operating System (ROS). The addition of the target’s information is demonstrated to help the quadrotor in its tracking task using simulations of the dynamic model of a quadrotor in Matlab Simulink. A nested PID control loop is utilized for inner-loop control the quadrotor, similar to previous works at the Flight Systems and Controls Laboratory (FSC) at the University of Toronto Institute for Aerospace Studies (UTIAS). Experiments are performed with ground truth provided by an indoor motion capture system, and the results are analyzed. It is demonstrated that a velocity controller which incorporates the additional information is able to perform better than the controllers which do not have access to the target’s information.

Keywords: quadrotor, target tracking, unmanned aerial vehicle, UAV, UAS, visual servoing

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Authors: Youssef A. Yakoub, Ramy M. Shaaban

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Covid-19 has changed and affected the whole world dramatically in a new way that the entire world, even scientists, have not imagined before. The educational institutions around the world have been fighting since Covid-19 hit the world last December to keep the educational process unchanged for all students. E-learning was a must for almost all US universities during the pandemic. It was specifically more challenging to use eLearning instead of regular classes among students who take practical education. The aim of this study is to examine the perception of STEM students towards using eLearning instead of traditional methods during their practical study. Focus groups of STEM students studying at a western Pennsylavian, mid-size university were interviewed. Semi-structured interviews were designed to get an insight on students’ perception towards the alternative educational methods they used in the past seven months. Using convenient sampling, four students were chosen from different STEM fields: science of physics, technology, electrical engineering, and mathematics. The interview was primarily about the extent to which these students were satisfied, and their educational needs were met through distance education during the pandemic. The interviewed students were generally able to do a satisfactory performance during their virtual classes, but they were not satisfied enough with the learning methods. The main challenges they faced included the inability to have real practical experience, insufficient materials posted by the faculty, and some technical problems associated with their study. However, they reported they were satisfied with the simulation programs they had. They reported these simulations provided them with a good alternative to their traditional practical education. In conclusion, this study highlighted the challenges students face during the pandemic. It also highlighted the various learning tools students see as good alternatives to their traditional education.

Keywords: eLearning, STEM education, COVID-19 crisis, online practical training

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Authors: Raphael de Oliveira Garcia, Samuel Rocha de Oliveira

Abstract:

We have developed a new computer program in Fortran 90, in order to obtain numerical solutions of a system of Relativistic Magnetohydrodynamics partial differential equations with predetermined gravitation (GRMHD), capable of simulating the formation of relativistic jets from the accretion disk of matter up to his ejection. Initially we carried out a study on numerical methods of unidimensional Finite Volume, namely Lax-Friedrichs, Lax-Wendroff, Nessyahu-Tadmor method and Godunov methods dependent on Riemann problems, applied to equations Euler in order to verify their main features and make comparisons among those methods. It was then implemented the method of Finite Volume Centered of Nessyahu-Tadmor, a numerical schemes that has a formulation free and without dimensional separation of Riemann problem solvers, even in two or more spatial dimensions, at this point, already applied in equations GRMHD. Finally, the Nessyahu-Tadmor method was possible to obtain stable numerical solutions - without spurious oscillations or excessive dissipation - from the magnetized accretion disk process in rotation with respect to a central black hole (BH) Schwarzschild and immersed in a magnetosphere, for the ejection of matter in the form of jet over a distance of fourteen times the radius of the BH, a record in terms of astrophysical simulation of this kind. Also in our simulations, we managed to get substructures jets. A great advantage obtained was that, with the our code, we got simulate GRMHD equations in a simple personal computer.

Keywords: finite volume methods, central schemes, fortran 90, relativistic astrophysics, jet

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

Abstract:

Amyotrophic lateral sclerosis (ALS) is a neurodegenerative disease caused by misfolding and aggregation of Cu, Zn superoxide dismutase (SOD1). The use of small molecules has been shown to stabilize the SOD1 dimer and preventing its dissociation and aggregation. In this study, we employed molecular docking, molecular dynamics simulation and surface plasmon resonance (SPR) to study the interactions between SOD1 and natural polyphenolic compounds. In order to explore the noncovalent interaction between SOD1 and natural polyphenolic compounds, molecular docking and molecular dynamic (MD) simulations were employed to gain insights into the binding modes and free energies of SOD1-polyphenolic compounds. MM/PBSA methods were used to calculate free energies from obtained MD trajectories. The compounds, Hesperidin, Ergosterol, and Rutin showed the excellent binding affinity in micromolar range with SOD1. Ergosterol and Hesperidin have the strongest binding affinity to SOD1 and was subjected to further characterization. Biophysical experiments using Circular Dichroism and Thioflavin T fluorescence spectroscopy results show that the binding of these two compounds can stabilize SOD1 dimer and inhibit the aggregation of SOD1. Molecular simulation results also suggest that these compounds reduce the dissociation of SOD1 dimers through direct interaction with the dimer interface. This study will be helpful to develop other drug-like molecules which may have the effect to reduce the aggregation of SOD1.

Keywords: amyotrophic lateral sclerosis, molecular dynamics simulation, surface plasmon resonance, superoxide dismutase

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Authors: Hedi Dghim, Ahmed El-Naggar, Istvan Erlich

Abstract:

Power electronic converters are being introduced in low voltage (LV) grids at an increasingly rapid rate due to the growing adoption of power electronic-based home appliances in residential grid. Photovoltaic (PV) systems are considered one of the potential installed renewable energy sources in distribution power systems. This trend has led to high distortion in the supply voltage which consequently produces harmonic currents in the network and causes an inherent voltage unbalance. In order to investigate the effect of harmonic distortions, a case study of a typical LV grid configuration with high penetration of 3-phase and 1-phase rooftop mounted PV from southern Germany was first considered. Electromagnetic transient (EMT) simulations were then carried out under the MATLAB/Simulink environment which contain detailed models for power electronic-based loads, ohmic-based loads as well as 1- and 3-phase PV. Note that, the switching patterns of the power electronic circuits were considered in this study. Measurements were eventually performed to analyze the distortion levels when PV operating under different solar irradiance. The characteristics of the load-side harmonic impedances were analyzed, and their harmonic contributions were evaluated for different distortion levels. The effect of the high penetration of PV on the harmonic distortion of both positive and negative sequences was also investigated. The simulation results are presented based on case studies. The current distortion levels are in agreement with relevant standards, otherwise the Total Harmonic Distortion (THD) increases under low PV power generation due to its inverse relation with the fundamental current.

Keywords: harmonic distortion analysis, power quality, PV systems, residential distribution system

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Authors: Eleni Stefania Kalapoda

Abstract:

Recurring heat waves due to the global climate change emergency pose continuous risks to human health and urban resources. Local and state decision-makers incorporate Heat Vulnerability Indices (HVIs) to quantify and map the relative impact on human health in emergencies. These maps enable government officials to identify the highest-risk districts and to concentrate emergency planning efforts and available resources accordingly (e.g., to reevaluate the location and the number of heat-relief centers). Even though the framework of conducting an HVI is unique per municipality, its accuracy in assessing the heat risk is limited. To resolve this issue, varied housing-related metrics should be included. This paper quantifies and classifies NYC’s single detached housing typology within high-vulnerable NYC districts using detailed energy simulations and post-processing calculations. The results show that the variation in indoor heat risk depends significantly on the dwelling’s design/operation characteristics, concluding that low-ventilated dwellings are the most vulnerable ones. Also, it confirmed that when building-level determinants of exposure are excluded from the assessment, HVI fails to capture important components of heat vulnerability. Lastly, the overall vulnerability ratio of the housing units was calculated between 0.11 to 1.6 indoor heat degrees in terms of ventilation and shading capacity, insulation degree, and other building attributes.

Keywords: heat vulnerability index, energy efficiency, urban heat, resiliency to heat, climate adaptation, climate mitigation, building energy

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Authors: Mouhamadou Diop, Mohamed I. Hassan

Abstract:

Molten metallic flow in metallurgical plant is highly turbulent and presents a complex coupling with heat transfer, phase transfer, chemical reaction, momentum transport, etc. Molten silicon flow has significant effect in directional solidification of multicrystalline silicon by affecting the temperature field and the emerging crystallization interface as well as the transport of species and impurities during casting process. Owing to the complexity and limits of reliable measuring techniques, computational models of fluid flow are useful tools to study and quantify these problems. The overall objective of this study is to investigate the potential of a traveling magnetic field for an efficient operating control of the molten metal flow. A multidimensional numerical model will be developed for the calculations of Lorentz force, molten metal flow, and the related phenomenon. The numerical model is implemented in a laboratory-scale silicon crystallization furnace. This study presents the potential of traveling magnetic field approach for an efficient operating control of the molten flow. A numerical model will be used to study the effects of magnetic force applied on the molten flow, and their interdependencies. In this paper, coupled and decoupled, steady and unsteady models of molten flow and crystallization interface will be compared. This study will allow us to retrieve the optimal traveling magnetic field parameter range for crystallization furnaces and the optimal numerical simulations strategy for industrial application.

Keywords: multidimensional, numerical simulation, solidification, multicrystalline, traveling magnetic field

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Authors: Xin Chen

Abstract:

It has been widely observed that marine food webs have significantly larger predator–prey body-size ratios compared with their terrestrial counterparts. A number of hypotheses have been proposed to account for such difference on the basis of primary productivity, trophic structure, biophysics, bioenergetics, habitat features, energy efficiency, etc. In this study, an alternative explanation is suggested based on the difference in the spatial dimensions of foraging arenas: terrestrial animals primarily forage in two dimensional arenas, while marine animals mostly forage in three dimensional arenas. Using 2-dimensional and 3-dimensional random walk simulations, it is shown that marine predators with 3-dimensional foraging would normally have a greater foraging efficiency than terrestrial predators with 2-dimensional foraging. Marine prey with 3-dimensional dispersion usually has greater swarms or aggregations than terrestrial prey with 2-dimensional dispersion, which again favours a greater predator foraging efficiency in marine animals. As an analytical tool, a Lotka-Volterra based adaptive dynamical model is developed with the predator-prey ratio embedded as an adaptive variable. The model predicts that high predator foraging efficiency and high prey conversion rate will dynamically lead to the evolution of a greater predator-prey ratio. Therefore, marine food webs with 3-dimensional foraging space, which generally have higher predator foraging efficiency, will evolve a greater predator-prey ratio than terrestrial food webs.

Keywords: predator-prey, body size, lotka-volterra, random walk, foraging efficiency

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Authors: Ram Mohan, Richard Haney, Ajit Kelkar

Abstract:

Current developments in computing have shown the advantage of using one or more Graphic Processing Units (GPU) to boost the performance of many computationally intensive applications but there are still limits to these GPU-enhanced systems. The major factors that contribute to the limitations of GPU(s) for High Performance Computing (HPC) can be categorized as hardware and software oriented in nature. Understanding how these factors affect performance is essential to develop efficient and robust applications codes that employ one or more GPU devices as powerful co-processors for HPC computational modeling. This research and technical presentation will focus on the analysis and understanding of the intrinsic interrelationship of both hardware and software categories on computational performance for single and multiple GPU-enhanced systems using a computationally intensive application that is representative of a large portion of challenges confronting modern HPC. The representative application uses unstructured finite element computations for transient composite resin infusion process flow modeling as the computational core, characteristics and results of which reflect many other HPC applications via the sparse matrix system used for the solution of linear system of equations. This work describes these various software and hardware factors and how they interact to affect performance of computationally intensive applications enabling more efficient development and porting of High Performance Computing applications that includes current, legacy, and future large scale computational modeling applications in various engineering and scientific disciplines.

Keywords: graphical processing unit, software development and engineering, performance analysis, system architecture and software performance

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Authors: Seyed Mostafa Jafari Raad, Hassan Hassanzadeh

Abstract:

Injection of impurities along with CO₂ into saline aquifers provides an exceptional prospect for low-cost carbon capture and storage technologies and can potentially accelerate large-scale implementation of geological storage of CO₂. We have conducted linear stability analyses and numerical simulations to investigate the effects of permitted impurities in CO₂ streams on the onset of natural convection and dynamics of subsequent convective mixing. We have shown that the rate of dissolution of an impure CO₂ stream with H₂S highly depends on the operating conditions such as temperature, pressure, and composition of impurity. Contrary to findings of previous studies, our results show that an impurity such as H₂S can potentially reduce the onset time of natural convection and can accelerate the subsequent convective mixing. However, at the later times, the rate of convective dissolution is adversely affected by the impurities. Therefore, the injection of an impure CO₂ stream can be engineered to improve the rate of dissolution of CO₂, which leads to higher storage security and efficiency. Accordingly, we have identified the most favorable CO₂ stream compositions based on the geophysical properties of target aquifers. Information related to the onset of natural convection such as the scaling relations and the most favorable operating conditions for CO₂ storage developed in this study are important in proper design, site screening, characterization and safety of geological storage. This information can be used to either identify future geological candidates for acid gas disposal or reviewing the current operating conditions of licensed injection sites.

Keywords: CO₂ storage, solubility trapping, convective dissolution, storage efficiency

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Authors: Houda Jalali, Hassan Abbassi

Abstract:

In this numerical work, natural convection and entropy generation of Al₂O₃–water nanofluid in square cavity have been studied. A two-dimensional steady laminar natural convection in a differentially heated square cavity of length L, filled with a nanofluid is investigated numerically. The horizontal walls are considered adiabatic. Vertical walls corresponding to x=0 and x=L are respectively maintained at hot temperature, T_h and cold temperature, T_c. The resolution is performed by the CFD code "FLUENT" in combination with GAMBIT as mesh generator. These simulations are performed by maintaining the Rayleigh numbers varied as 10³ ≤ Ra ≤ 10⁶, while the solid volume fraction varied from 1% to 5%, the particle size is fixed at dp=33 nm and a range of the temperature from 20 to 70 °C. We used models of thermophysical nanofluids properties based on experimental measurements for studying the effect of adding solid particle into water in natural convection heat transfer and entropy generation of nanofluid. Such as models of thermal conductivity and dynamic viscosity which are dependent on solid volume fraction, particle size and temperature. The average Nusselt number is calculated at the hot wall of the cavity in a different solid volume fraction. The most important results is that at low temperatures (less than 40 °C), the addition of nanosolids Al₂O₃ into water leads to a decrease in heat transfer and entropy generation instead of the expected increase, whereas at high temperature, heat transfer and entropy generation increase with the addition of nanosolids. This behavior is due to the contradictory effects of viscosity and thermal conductivity of the nanofluid. These effects are discussed in this work.

Keywords: entropy generation, heat transfer, nanofluid, natural convection

Procedia PDF Downloads 277