Search results for: agreement

Authors: Kunpeng Wang, Hongchun, Wu, Liangzhi Cao, Chuanqi Zhao

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The distributions of homogeneous neutron flux within a node were expanded into a set of analytic basis functions which satisfy the diffusion equation at any point in a triangular-z node for each energy group, and nodes were coupled with each other with both the zero- and first-order partial neutron current moments across all the interfaces of the triangular prism at the same time. Based this method, a code TABFEN has been developed and applied to solve the neutron diffusion equation in a complicated geometry. In addition, after a series of numerical derivation, one can get the neutron adjoint diffusion equations in matrix form which is the same with the neutron diffusion equation; therefore, it can be solved by TABFEN, and the low-high scan strategy is adopted to improve the efficiency. Four benchmark problems are tested by this method to verify its feasibility, the results show good agreement with the references which demonstrates the efficiency and feasibility of this method.

Keywords: analytic basis function expansion method, arbitrary triangular-z node, adjoint neutron flux, complicated geometry

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Authors: M. Priscila Ramos, Omar O. Chisari, Juan Pablo Vila Martínez

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Current literature about trade liberalization of environmental goods and services (EGS) raises doubts about the extent of the triple win-win situation for trade, development and the environment. However, much of this literature does not consider the possibility that this agreement carries technological transmissions, either through trade or foreign direct investment. This paper presents a computable general equilibrium model calibrated for Argentina, where there are alternative technologies (one dirty and one clean according to carbon emissions) to produce the same goods. In this context, the trade liberalization of EGS allows to increase GDP, trade, reduce unemployment and improve the households welfare. However, the capital mobility appears as the key assumption to jointly reach the environmental target, when the positive scale effect generated by the increase in trade is offset by the change in the composition of production (composition and technical effects by the use of the clean alternative technology) and of consumption (composition effect by substitution of relatively lesspolluting imported goods).

Keywords: CGE modeling, CO2 emissions, composition effect, scale effect, technique effect, trade liberalization of EGS

Procedia PDF Downloads 350

Authors: S. Mousavian, A. Abedianpour, A. Khanmohammadi, S. Hematian, Gh. Eidi Veisi

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Ionic liquids are finding a wide range of applications from reaction media to separations and materials processing. In these applications, Vapor–Liquid equilibrium (VLE) is the most important one. VLE for six systems at 353 K and activity coefficients at infinite dilution 〖(γ〗_i^∞) for various solutes (alkanes, alkenes, cycloalkanes, cycloalkenes, aromatics, alcohols, ketones, esters, ethers, and water) in the ionic liquids (1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl)imide [EMIM][BTI], 1-hexyl-3-methyl imidazolium bis (trifluoromethylsulfonyl) imide [HMIM][BTI], 1-octyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide [OMIM][BTI], and 1-butyl-1-methylpyrrolidinium bis (trifluoromethylsulfonyl) imide [BMPYR][BTI]) have been used to train neural networks in the temperature range from (303 to 333) K. Densities of the ionic liquids, Hildebrant constant of substances, and temperature were selected as input of neural networks. The networks with different hidden layers were examined. Networks with seven neurons in one hidden layer have minimum error and good agreement with experimental data.

Keywords: ionic liquid, neural networks, VLE, dilute solution

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Authors: Sidique Gawusu, Xiaobing Zhang

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Turbulence models play a significant role in all computational fluid dynamics based modelling approaches. There is, however, no general turbulence model suitable for all flow scenarios. Therefore, a successful numerical modelling approach is only achievable if a more appropriate closure model is used. This paper evaluates different turbulence models in numerical modelling of oil-water flow within the Eulerian-Eulerian approach. A comparison among the obtained numerical results and published benchmark data showed reasonable agreement. The domain was meshed using structured mesh, and grid test was performed to ascertain grid independence. The evaluation of the models was made through analysis of velocity and pressure profiles across the domain. The models were tested for their suitability to accurately obtain a scalable and precise numerical experience. As a result, it is found that all the models except Standard-ω provide comparable results. The study also revealed new insights on flow in porous media, specifically oil reservoirs.

Keywords: turbulence modelling, simulation, multi-phase flows, water-flooding, heavy oil

Procedia PDF Downloads 255

Authors: A. Mostafa

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This paper presents a numerical study on determination of ballistic limit velocity (V₅₀) of stainless steel 304 (SS 304) used in manufacturing security screens. The simulated ballistic impact tests were conducted on clamped sheets with different thicknesses using ABAQUS/Explicit nonlinear finite element (FE) package. The ballistic limit velocity was determined using three approaches, namely: numerical tests based on material properties, FE calculated residual velocities and FE calculated residual energies. Johnson-Cook plasticity and failure criterion were utilized to simulate the dynamic behaviour of the SS 304 under various strain rates, while the well-known Lambert-Jonas equation was used for the data regression for the residual velocity and energy model. Good agreement between the investigated numerical methods was achieved. Additionally, the dependence of the ballistic limit velocity on the sheet thickness was observed. The proposed approaches present viable and cost-effective assessment methods of the ballistic performance of SS 304, which will support the development of robust security screen systems.

Keywords: ballistic velocity, stainless steel, numerical approaches, security screen

Procedia PDF Downloads 136

Authors: Abdulrahman Abdulrahman, Abir Abdulrahman

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Free over-fall is an instrument for measuring discharge in open channels by measuring end depth. A comprehensive researchers investigated theoretically and experimentally brink phenomenon with various approaches for different cross-sectional shapes. Anderson's method, based on Boussinq's approximation and energy approach was used to derive a pressure distribution factor at end depth. Applying the one-dimensional momentum equation and the principles of limit slope analysis, a relevant analytical solution may be derived for brink depth ratio (EDR) in prismatic rectangular channel. Also relationships between end depth ratio and slope ratio for a given non-dimensional normal or critical depth with upstream supercritical flow regime are presented. Simple indirect procedure is used to estimate the end depth discharge ratio (EDD) for subcritical and supercritical flow using measured end depth. The comparison of this analysis with all previous theoretical and experimental studies showed an excellent agreement.

Keywords: analytical solution, brink depth, end depth, flow measurement, free over fall, hydraulics, rectangular channel

Procedia PDF Downloads 157

Authors: Prasenjit Singha, Sunil Yadav, Soumya Ranjan Mohantry, Ajay Kumar Shukla

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Temperature distribution in the hematite ore mixed with 7.5% coal was predicted by solving a 1-D heat conduction equation using an implicit finite difference approach. In this work, it was considered a square slab of 20 cm x 20 cm, which assumed the coal to be uniformly mixed with hematite ore. It was solved the equations with the use of MATLAB 2018a software. Heat transfer effects in this 1D dimensional slab convective and the radiative boundary conditions are also considered. Temperature distribution obtained inside hematite slab by considering microwave heating time, thermal conductivity, heat capacity, carbon percentage, sample dimensions, and many other factors such as penetration depth, permittivity, and permeability of coal and hematite ore mixtures. The resulting temperature profile can be used as a guiding tool for optimizing the microwave-assisted carbothermal reduction process of hematite slab was extended to other dimensions as well, viz., 1 cm x 1 cm, 5 cm x 5 cm, 10 cm x 10 cm, 20 cm x 20 cm. The model predictions are in good agreement with experimental results.

Keywords: hematite ore, coal, microwave processing, heat transfer, implicit method, temperature distribution

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Authors: Nageeb A. H. Haroun, Sabyasachi Mondal, Precious Sibanda

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The effects of thermal radiation, Soret and Dufour parameters on mixed convection and nanofluid flow over a stretching sheet in the presence of a magnetic field are investigated. The flow is subject to temperature dependent viscosity and a chemical reaction parameter. It is assumed that the nanoparticle volume fraction at the wall may be actively controlled. The physical problem is modelled using systems of nonlinear differential equations which have been solved numerically using a spectral relaxation method. In addition to the discussion on heat and mass transfer processes, the velocity, nanoparticles volume fraction profiles as well as the skin friction coefficient are determined for different important physical parameters. A comparison of current findings with previously published results for some special cases of the problem shows an excellent agreement.

Keywords: non-isothermal wedge, thermal radiation, nanofluid, magnetic field, soret and dufour effects

Procedia PDF Downloads 216

Authors: C. Pallis

Abstract:

Induced-Gravity inflation is a model of chaotic inflation where the inflaton is identified with a Higgs-like modulus whose the vacuum expectation value controls the gravitational strength. Thanks to a strong enough coupling between the inflaton and the Ricci scalar curvature, inflation is attained even for subplanckian values of the inflaton with the corresponding effective theory being valid up to the Planck scale. In its simplest realization, induced-gravity inflation is based on a quatric potential and a quadratic non-minimal coupling and the inflationary observables turn out to be in agreement with the Planck data. Its supersymmetrization can be formulated within no-scale Supergravity employing two gauge singlet chiral superfields and applying a continuous $R$ and a discrete Zn symmetry to the proposed superpotential and Kahler potential. Modifying slightly the non-minimal coupling to Gravity, the model can account for the recent results of BICEP2. These modifications can be also accommodated beyond the no-scale SUGRA considering the fourth order term of the Kahler potential which mixes the inflaton with the accompanying non-inflaton field and small deviations from the prefactor $-3$ encountered in the adopted Kahler potential.

Keywords: cosmology, supersymmetric models, supergravity, modified gravity

Procedia PDF Downloads 687

Authors: K. Benhabib, X. Pierens, V-D Nguyen, G. Mimanne

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The main hypothesis of the dynamics of solid phase microextraction (SPME) is that steady-state mass transfer is respected throughout the SPME extraction process. It considers steady-state diffusion is established in the two phases and fast exchange of the analyte at the solid phase film/water interface. An improved model is proposed in this paper to handle with the situation when the analyte (atrazine) is in contact with colloid suspensions (carboxylate latex in aqueous solution). A mathematical solution is obtained by substituting the diffusion coefficient by the mean of diffusion coefficient between analyte and carboxylate latex, and also thickness layer by the mean thickness in aqueous solution. This solution provides an equation relating the extracted amount of the analyte to the extraction a little more complicated than previous models. It also gives a better description of experimental observations. Moreover, the rate constant of analyte obtained is in satisfactory agreement with that obtained from the initial curve fitting.

Keywords: pesticide, solid-phase microextraction (SPME) methods, steady state, analytical model

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Authors: Nataša Kalajdžija, Strahinja Kovačević, Davor Lončar, Sanja Podunavac Kuzmanović, Lidija Jevrić

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In order to investigate the relationship between retention and structure, a quantitative Structure Retention Relationships (QSRRs) study was applied for the prediction of retention times of a set of 23 secoestrane derivatives in a reversed-phase thin-layer chromatography. After the calculation of molecular descriptors, a suitable set of molecular descriptors was selected by using step-wise multiple linear regressions. Artificial Neural Network (ANN) method was employed to model the nonlinear structure-activity relationships. The ANN technique resulted in 5-6-1 ANN model with the correlation coefficient of 0.98. We found that the following descriptors: Critical pressure, total energy, protease inhibition, distribution coefficient (LogD) and parameter of lipophilicity (miLogP) have a significant effect on the retention times. The prediction results are in very good agreement with the experimental ones. This approach provided a new and effective method for predicting the chromatographic retention index for the secoestrane derivatives investigated.

Keywords: lipophilicity, QSRR, RP TLC retention, secoestranes

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Authors: Nguyen Trong Nghia, Nguyen Huu Uy Vu, Dang Huu Phuoc, Sanjay Kumar Shukla, Le Gia Lam, Nguyen Van Cuong

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This paper introduces a matching scheme for selection of soil/drain properties in analytical solution and numerical modelling (axisymmetric and plane strain conditions) of a ground improvement project by using Prefabricated Vertical Drains (PVD) in combination with vacuum and surcharge preloading. In-situ monitoring data from a case history of a road construction project in Vietnam was adopted in the back-analysis. Analytical solution and axisymmetric analysis can approximate well the field data meanwhile the horizontal permeability need to be adjusted in plane strain scenario to achieve good agreement. In addition, the influence zone of the ground treatment was examined. The residual settlement was investigated to justify the long-term settlement in compliance with the design code. Moreover, the degree of consolidation of non-PVD sub-layers was also studied by means of two different approaches.

Keywords: numerical modelling, prefabricated vertical drains, vacuum consolidation, soft soil

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Authors: Saad Bin Saeed, Fayzan Ahmed, Shahbaz Ahmed, Amjad Hussain

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The aim of this study is to evaluate dynamic log files (Dynalogs) at different dose rates by dose-volume histograms (DVH) and used as a (QA) procedure of IMRT. Seven patients of phase one head and neck cancer with similar OAR`s are selected randomly. Reference plans of dose rate 300 and 600 MU/Min with prescribed dose of 50Gy in 25 fractions for each patient is made. Dynalogs produced by delivery of reference plans processed by in-house MATLAB program which produces new field files contain actual positions of multi-leaf collimators (MLC`s) instead of planned positions in reference plans. Copies of reference plans are used to import new field files generated by MATLAB program and renamed as Dyn.plan. After dose calculations of Dyn.plans for different dose rates, DVH, and multiple linear regression tools are used to evaluate reference and Dyn.plans. The results indicate good agreement of correlation between different dose rate plans. The maximum dose difference among PTV and OAR`s are found to be less than 5% and 9% respectively. The study indicates the potential of dynalogs to be used as patient-specific QA of IMRT at different dose rate.

Keywords: IMRT, dynalogs, dose rate, DVH

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Authors: Abdurrasheed Sa'id, Abubakar Isma'il, Waheed Alayande

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This study focused on carrying out numerical simulations of Kangimi reservoir sedimentation by reviewing different numerical sediment transport models, and GSTARS3 was selected. The model was developed using the 1977 data. It was calibrated by simulating the 2012 profile and sediment deposition and compared with 2012 hydrographic survey results of NWRI. The model was validated by simulating the 2016 deposition and compared the results with NWRI estimates. Also, the performance of the proposed model was tested using statistical parameters such as MSE (Mean Square Error), MAPE (Mean Average Percentage Error) and R2 (Coefficient of determination) with values of 1.32m, 0.17% and 0.914 respectively which shows strong agreement. After the calibration, validation and performance testing the model was used to simulate the 2032 and 2062 profiles and deposition. The results showed that by 2032 the reservoir will be silted by 25.34MCM or 43.3% of the design capacity and 60.7% of the capacity by the year 2062. A number of sedimentation mitigation measures were recommended.

Keywords: NWRI- national water resources institute, sedimentation, GSTARS3, model

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Authors: El Korchi Ayoub, Cherif Raef

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Interior noise in vehicles is an essential factor affecting occupant comfort. Over recent decades, much work has been done to develop simulation tools for vehicle NVH. At the medium high-frequency range, the statistical energy analysis method (SEA) shows significant effectiveness in predicting noise and vibration responses of mechanical systems. In this paper, the evaluation of the sound pressure level (SPL) inside an automobile cabin has been performed numerically using the statistical energy analysis (SEA) method. A test car cabin was performed using a monopole source as a sound source. The decay rate method was employed to obtain the damping loss factor (DLF) of each subsystem of the developed SEA model. These parameters were then used to predict the sound pressure level in the interior cabin. The results show satisfactory agreement with the directly measured SPL. The developed SEA vehicle model can be used in early design phases and allows the engineer to identify sources contributing to the total noise and transmission paths.

Keywords: SEA, SPL, DLF, NVH

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Authors: Adrian Rettig, Silvan Schneider, Reto Tamburini, Mirko Kleingries, Ulf Christian Muller

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Industrial adsorption processes are, mainly due to si-multaneous heat and mass transfer, characterized by a high level of complexity. The conception of such processes often does not take place systematically; instead scale-up/down respectively number-up/down methods based on existing systems are used. This paper shows how Modelica® can be used to develop a transient model enabling a more systematic design of such ad- and desorption components and processes. The core of this model is a lumped-element submodel of a single adsorbent grain, where the thermodynamic equilibria and the kinetics of the ad- and desorption processes are implemented and solved on the basis of mass-, momentum and energy balances. For validation of this submodel, a fixed bed adsorber, whose characteristics are described in detail in the literature, was modeled and simulated. The simulation results are in good agreement with the experimental results from the literature. Therefore, the model development will be continued, and the extended model will be applied to further adsorber types like rotor adsorbers and moving bed adsorbers.

Keywords: adsorption, desorption, linear driving force, dynamic model, Modelica®, integral equation approach

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Authors: Fatemeh Sadat Miri, Morteza Ehsani, Seyed Farshid Hosseini

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The present research is concerned with the optimization of extrusion parameters of ABS sheets by the Taguchi experimental design method. In this design method, three parameters of % recycling ABS, processing temperature and degassing time on mechanical properties, hardness, HDT, and color matching of ABS sheets were investigated. The variations of this research are the dosage of recycling ABS, processing temperature, and degassing time. According to experimental test data, the highest level of tensile strength and HDT belongs to the sample with 5% recycling ABS, processing temperature of 230°C, and degassing time of 3 hours. Additionally, the minimum level of MFI and color matching belongs to this sample, too. The present results are in good agreement with the Taguchi method. Based on the outcomes of the Taguchi design method, degassing time has the most effect on the mechanical properties of ABS sheets.

Keywords: ABS, process optimization, Taguchi, mechanical properties

Procedia PDF Downloads 47

Authors: Andrey A. Chernousov, Ben Y. B. Chan

Abstract:

The thermal behavior of a large-scale, phase change material (PCM) enhanced building envelope system was studied in regard to the need for pre-fabricated construction in subtropical regions. The proposed large-scale envelope consists of a reinforced aluminum skin, insulation core, phase change material and reinforced gypsum board. The PCM impact on an energy efficiency of an enveloped room was resolved by validation of the Energy Plus numerical scheme and optimization of a smart material location in the core. The PCM location was optimized by a minimization method of a cooling energy demand. It has been shown that there is good agreement between the test and simulation results. The optimal location of the PCM layer in Hong Kong summer conditions has been then recomputed for core thicknesses of 40, 60 and 80 mm. A non-dimensional value of the optimal PCM location was obtained to be same for all the studied cases and the considered external and internal conditions.

Keywords: thermal performance, phase change material, energy efficiency, PCM optimization

Procedia PDF Downloads 382

Authors: Ik–Tae Im, H. M. Abdelmotalib, M. A. Youssef, S. B. Young

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In this study the flow characteristics and bed-to-wall heat transfer in a gas-solid conical fluidized bed combustor were investigated using both experimental and numerical methods. The computational fluid dynamic (CFD) simulations were carried out using a commercial software, Fluent V6.3. A two-fluid Eulerian-Eulerian model was applied in order to simulate the gas–solid flow and heat transfer in a conical sand-air bed with 30o con angle and 22 cm static bed height. Effect of different fluidizing number varying in the range of 1.5 - 2.3, drag models namely (Syamlal-O’Brien and Gidaspow), and friction viscosity on flow and bed-to-wall heat transfer were analyzed. Both bed pressure drop and heat transfer coefficient increased with increasing inlet gas velocity. The Gidaspow drag model showed a better agreement with experimental results than other drag model. The friction viscosity had no clear effect on both hydrodynamics and heat transfer.

Keywords: computational fluid dynamics, heat transfer coefficient, hydrodynamics, renewable energy

Procedia PDF Downloads 381

Authors: N. Masoudnia, M. Fatahi

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An experimental study of saturated pool boiling on a single artificial nucleation site without and with the application of an electric field on the boiling surface has been conducted. N-pentane is boiling on a copper surface and is recorded with a high speed camera providing high quality pictures and movies. The accuracy of the visualization allowed establishing an experimental bubble growth law from a large number of experiments. This law shows that the evaporation rate is decreasing during the bubble growth, and underlines the importance of liquid motion induced by the preceding bubble. Bubble rise is therefore studied: once detached, bubbles accelerate vertically until reaching a maximum velocity in good agreement with a correlation from literature. The bubbles then turn to another direction. The effect of applying an electric field on the boiling surface in finally studied. In addition to changes of the bubble shape, changes are also shown in the liquid plume and the convective structures above the surface. Lower maximum rising velocities were measured in the presence of electric fields, especially with a negative polarity.

Keywords: single bubbles, electric field, boiling, effect

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Authors: Hamidreza Babaali, Alireza Mojtahedi, Nasim Soori, Saba Soori

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Hydraulic jump is one of the effective ways of energy dissipation in stilling basins that the ‎energy is highly dissipated by jumping. Adverse slope surface at the end stilling basin is ‎caused to increase energy dissipation and stability of the hydraulic jump. In this study, the adverse slope ‎has been added to end of United States Bureau of Reclamation (USBR) II stilling basin in hydraulic model of Nazloochay dam with scale 1:40, and flow simulated into stilling basin using Flow-3D ‎software. The numerical model is verified by experimental data of water depth in ‎stilling basin. Then, the parameters of water level profile, Froude Number, pressure, air ‎entrainment and turbulent dissipation investigated for discharging 300 m³/s using K-Ɛ and Re-Normalization Group (RNG) turbulence ‎models. The results showed a good agreement between numerical and experimental model‎ as ‎numerical model can be used to optimize of stilling basins.‎

Keywords: experimental and numerical modelling, end adverse slope, flow ‎parameters, USBR II stilling basin

Procedia PDF Downloads 143

Authors: Hamed Djalal

Abstract:

The aim of this paper is to perform a thermal-hydraulic analysis of the IAEA 10 MW benchmark reactor solving analytically and numerically, by mean of the finite volume method, respectively the steady state and transient forced convection in rectangular narrow channel between two parallel MTR-type fuel plates, imposed under a cosine shape heat flux. A comparison between both solutions is presented to determine the minimal coolant velocity which can ensure a safe reactor core cooling, where the cladding temperature should not reach a specific safety limit 90 °C. For this purpose, a computer program is developed to determine the principal parameter related to the nuclear core safety, such as the temperature distribution in the fuel plate and in the coolant (light water) as a function of the inlet coolant velocity. Finally, a good agreement is noticed between the both analytical and numerical solutions, where the obtained results are displayed graphically.

Keywords: forced convection, pressure drop, thermal hydraulic analysis, vertical heated rectangular channel

Procedia PDF Downloads 135

Authors: Jarek Krajewski, David Daxberger

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We propose a stress detection method based on an RGB camera using heart rate detection, also known as Photoplethysmography Imaging (PPGI). This technique focuses on the measurement of the small changes in skin colour caused by blood perfusion. A stationary lab setting with simulated video conferences is chosen using constant light conditions and a sampling rate of 30 fps. The ground truth measurement of heart rate is conducted with a common PPG system. The proposed approach for pulse peak detection is based on a machine learning-based approach, applying brute force feature extraction for the prediction of heart rate pulses. The statistical analysis showed good agreement (correlation r = .79, p<0.05) between the reference heart rate system and the proposed method. Based on these findings, the proposed method could provide a reliable, low-cost, and contactless way of measuring HR parameters in daily-life environments.

Keywords: heart rate, PPGI, machine learning, brute force feature extraction

Procedia PDF Downloads 106

Authors: Phawichsak Prapassornpitaya, Wanida Jinsart

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Daily monitoring PM₁₀ and PM₂.₅ data from 2007 to 2017 were analyzed to provide baseline data for prediction of the air pollution in Bangkok in the period of 2018 -2020. Two statistical models, Autoregressive Integrated Moving Average model (ARIMA) were used to evaluate the trends of pollutions. The prediction concentrations were tested by root means square error (RMSE) and index of agreement (IOA). This evaluation of the traffic PM₂.₅ and PM₁₀ were studied in association with the regulatory control and emission standard changes. The emission factors of particulate matter from diesel vehicles were decreased when applied higher number of euro standard. The trends of ambient air pollutions were expected to decrease. However, the Bangkok smog episode in February 2018 with temperature inversion caused high concentration of PM₂.₅ in the air environment of Bangkok. The impact of traffic pollutants was depended upon the emission sources, temperature variations, and metrological conditions.

Keywords: fine particulate matter, ARIMA, RMSE, Bangkok

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Authors: A. Didaoui, N. Benhalima, M. Elkeurti, A. Chouaih, F. Hamzaoui

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The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method show good agreement with xperimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. the intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that N-(2-Methylphenyl)-2-nitrobenzenesulfonamide molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, Gaussian 03, NLO, N-(2-Methylphenyl)-2-nitrobenzenesulfonamide

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Authors: N. Khelloul, N. Benhalima, A. Chouaih, F. Hamzaoui

Abstract:

The monomer and dimer structures of the title molecule have been obtained from density functional theory (DFT) B3LYP method with 6-31G (d,p) as basis set calculations. The optimized geometrical parameters obtained by B3LYP/6-31G (d,p) method shows good agreement with experimental X-ray data. The polarizability and first order hyperpolarizabilty of the title molecule were calculated and interpreted. The intermolecular N–H•••O hydrogen bonds are discussed in dimer structure of the molecule. The vibrational wave numbers and their assignments were examined theoretically using the Gaussian 09 set of quantum chemistry codes. The predicted frontier molecular orbital energies at B3LYP/6-31G(d,p) method set show that charge transfer occurs within the molecule. The frontier molecular orbital calculations clearly show the inverse relationship of HOMO–LUMO gap with the total static hyperpolarizability. The results also show that 2-Chloro-N-(2-methylphenyl) benzamide 2 molecule may have nonlinear optical (NLO) comportment with non-zero values.

Keywords: DFT, HOMO, LUMO, NLO

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Authors: Surinder Deswal, Mahesh Pal

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The paper investigates the potential of support vector machines based regression approach to model the mass transfer capacity of multiple plunging jets, both vertical (θ = 90°) and inclined (θ = 60°). The data set used in this study consists of four input parameters with a total of eighty eight cases. For testing, tenfold cross validation was used. Correlation coefficient values of 0.971 and 0.981 (root mean square error values of 0.0025 and 0.0020) were achieved by using polynomial and radial basis kernel functions based support vector regression respectively. Results suggest an improved performance by radial basis function in comparison to polynomial kernel based support vector machines. The estimated overall mass transfer coefficient, by both the kernel functions, is in good agreement with actual experimental values (within a scatter of ±15 %); thereby suggesting the utility of support vector machines based regression approach.

Keywords: mass transfer, multiple plunging jets, support vector machines, ecological sciences

Procedia PDF Downloads 435

Authors: Ouafek Nora, Keghouche Nassira, Dehdouh Heider, Untidt Carlos

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A lot of knowledge has been accumulated on the metal clusters supported on oxide surfaces because of their multiple applications in microelectronics, heterogeneous catalysis, and magnetic devices. In this work, the surface state of Ni / MgO has been studied by XPS (X-ray Photoemission Spectroscopy). The samples were prepared by impregnation with ion exchange Ni²⁺ / MgO, followed by either a thermal treatment in air (T = 100 -350 ° C) or a gamma irradiation (dose 100 kGy, 25 kGy dose rate h -1). The obtained samples are named after impregnation NMI, NMR after irradiation, and finally NMC(T) after calcination at the temperature T (T = 100-600 °C). A structural study by XRD and HRTEM reveals the presence of nanoscaled Ni-Mg intermetallic phases (Mg₂Ni, MgNi₂, and Mg₆Ni) and magnesium hydroxide. Mg(OH)₂ in nanometric range (2- 4 nm). Mg-Ni compounds are of great interest in energy fields (hydrogen storage…). XPS spectra show two Ni2p peaks at energies of about 856.1 and 861.9 eV, indicating that the nickel is primarily in an oxidized state on the surface. The shift of the main peak relative to the pure NiO (856.1 instead of 854.0 eV) suggests that in addition to oxygen, nickel is engaged in another link with magnesium. This is in agreement with the O1s spectra which present an overlap of peaks corresponds to NiO and MgO, at a calcination temperature T ≤ 300 °C.

Keywords: XPS, XRD, nanoparticules, Ni-MgO

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Authors: Ka C. Lam, Oluwafunmibi S. Idowu

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Building girth is important in building economics and mostly used in quantities take-off of various cost items. Literature suggests that the use of conceptual quantities can improve the accuracy of cost models. Girth or perimeter of a building can be used to estimate conceptual quantities. Hence, the current paper aims to model the perimeter-area function of buildings shapes for use at the conceptual design stage. A detailed literature review on existing building shape indexes was carried out. An empirical approach was used to study the relationship between area and the shortest length of a four-sided orthogonal polygon. Finally, a mathematical approach was used to establish the observed relationships. The empirical results obtained were in agreement with the mathematical model developed. A new equation termed “conceptual perimeter equation” is proposed. The equation can be used to estimate building envelope quantities such as external wall area, external finishing area and scaffolding area before sketch or detailed drawings are prepared.

Keywords: building envelope, building shape index, conceptual quantities, cost modelling, girth

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Authors: Beghdadi Lotfi

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In the present work a numerical method is proposed in order to optimize the thermal performance of finned surfaces. The bidimensional temperature distribution on the longitudinal section of the fin is calculated by restoring to the finite volumes method. The heat flux dissipated by a generic profile fin is compared with the heat flux removed by the rectangular profile fin with the same length and volume. In this study, it is shown that a finite volume method for quadrilaterals unstructured mesh is developed to predict the two dimensional steady-state solutions of conduction equation, in order to determine the sinusoidal parameter values which optimize the fin effectiveness. In this scheme, based on the integration around the polygonal control volume, the derivatives of conduction equation must be converted into closed line integrals using same formulation of the Stokes theorem. The numerical results show good agreement with analytical results. To demonstrate the accuracy of the method, the absolute and root-mean square errors versus the grid size are examined quantitatively.

Keywords: Stokes theorem, unstructured grid, heat transfer, complex geometry, effectiveness

Procedia PDF Downloads 244