Search results for: thermal calculations

Authors: Zakariyya Hassan Abdullahi, Zainab Suleiman Abdullahi, Nuhu Alhaji Muhammad

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In this paper, a thorough review of photovoltaic and photovoltaic thermal systems is done on the basis of its performance based on electrical as well as thermal output. Photovoltaic systems are classified according to their use, i.e., electricity production, and thermal, Photovoltaic systems behave in an extraordinary and useful way, they react to light by transforming part of it into electricity useful way and unique, since photovoltaic and thermal applications along with the electricity production. The application of various photovoltaic systems is also discussed in detail. The performance analysis including all aspects, e.g., electrical, thermal, energy, and energy efficiency are also discussed. A case study for PV and PV/T system based on energetic analysis is presented.

Keywords: photovoltaic, renewable, performance, efficiency, energy

Procedia PDF Downloads 484

Authors: Abdelouaheb Rouabhi

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In order to study the plastic resource of structures, the elastic-plastic single degree of freedom model described by Prandtl diagram is widely used. The generalization of this model to tow degree of freedom beyond the scope of a simple rigid-plastic system allows investigating the plastic resource of structures under complex disproportionate by individual components of deformation (earthquake). This macro-model greatly increases the accuracy of the calculations carried out. At the same time, the implementation of the proposed macro-model calculations easier than the detailed dynamic elastic-plastic calculations existing software systems such as ANSYS.

Keywords: elastic-plastic, single degree of freedom model, rigid-plastic system, plastic resource, complex plastic deformation, macro-model

Procedia PDF Downloads 349

Authors: Hande Sezgin, Senem Kursun Bahadır, Yakup Erhan Boke, Fatma Kalaoğlu

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Electronic textiles (e-textiles) are fabrics that contain electronics and interconnections with them. In this study, two types of base yarns (cotton and acrylic) and three conductive steel yarns with different linear resistance values (14Ω/m, 30Ω/m, 70Ω/m) were used to investigate the effect of base yarn type and linear resistance of conductive yarns on thermal behavior of e-textile structures. Thermal behavior of samples were examined by thermal camera.

Keywords: conductive yarn, e-textiles, smart textiles, thermal analysis

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Authors: Hamid Maidat, Khedidja Bouhadef, Djamel Eddine Ameziani, Azzedine Abdedou

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This work consists of a numerical simulation of convective heat transfer in a vertical plane channel filled with a heat generating porous medium, in the absence of local thermal equilibrium. The walls are maintained to a constant temperature and the inlet velocity is uniform. The dynamic range is described by the Darcy-Brinkman model and the thermal field by two energy equations model. A dimensionless formulation is developed for performing a parametric study based on certain dimensionless groups such as, the Biot interstitial number, the thermal conductivity ratio and the volumetric heat generation. The governing equations are solved using the finite volume method, gave rise to a multitude of results concerning in particular the thermal field in the porous channel and the existence or not of the local thermal equilibrium.

Keywords: local thermal non equilibrium model, mixed convection, porous medium, power generation

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Authors: Hyun-Woo Jun, Tae-Chul Jeong, Huai-Cong Liu, Ju Lee

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The paper presents the electromagnetic-thermal flow coupled analysis of permanent magnet synchronous motor (PMSM) which has cooling channel in stator core for forced air cooling. Unlike the general PMSM design, to achieve ohmic loss reduction for high efficiency, cooling channel actively used in the stator core. Equivalent thermal network model was made to analyze the effect of the formation of the additional flow path in the core. According to the shape and position changing of the channel design, electromagnetic-thermal coupled analysis results were reviewed.

Keywords: coupled problems, electric motors, equivalent circuits, fluid flow, thermal analysis

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Authors: Zin Min Htet, Tikhomirova Irina Nikolaevna, Karpenko Marina A.

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In this paper, thermal insulation materials based on sodium liquid glass with light fillers as foam glass granules with different sizes and wollastonite - M325 (U.S.A production) were studied. Effective mineral thermal insulation materials are in demand in many industries because of their incombustibility and durability. A method for the preparation of such materials based on mechanically foamed sodium liquid glass and light mineral fillers is proposed. The thermal insulation properties depend on the type, amount of filler and on the foaming factor, which is determined by the concentration of the foaming agent. The water resistance of the material is provided by using an additive to neutralize the glass and transfer it to the silica gel.

Keywords: thermal insulation material, sodium liquid glass, foam glass granules, foaming agent, hardener, thermal conductivity, apparent density, compressive strength

Procedia PDF Downloads 159

Authors: Zaaraoui Abdelkader, Kerfah Rabeh, Noura Belkheir, Matene Elhacene

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The trapezoidal bluff body is a typical configuration of vortex shedding bodies. The aim of this work is to study flow behaviour over a trapezoidal cylinder at low Reynolds number. The geometry was constructed from a prototype device for measuring the volumetric flow-rate by counting vortices. Simulations were run for this geometry under steady and unsteady flow conditions using finite volume discretization. Laminar flow was investigated in this model with rigid walls and homogeneous incompressible Newtonian fluid. Calculations were performed for Reynolds number range 5 ≤ Re ≤ 180 and several flow parameters were documented. The present computations are in good agreement with the experimental observations and the numerical calculations by several investigators.

Keywords: bluff body, confined flow, numerical calculations, steady and unsteady flow, vortex shedding flow meter

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Authors: M. Khoukhi

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Accurate prediction of the cooling/heating load and consequently, the sizing of the heating, ventilating, and air-conditioning equipment require precise calculation of the heat transfer mainly by conduction through envelope components of a building. The thermal resistance of most thermal insulation materials depends on the operating temperature. The temperature to which the insulation materials are exposed varies, depending on the thermal resistance of the materials, the location of the insulation layer within the assembly system, and the effective temperature which depends on the amount of solar radiation received on the surface of the assembly. The main objective of this paper is to investigate the change of the thermal conductivity of polystyrene insulation material in terms of the temperature at the mid-thickness of the material and its effect on the cooling load required by the building.

Keywords: operating temperature, polystyrene insulation, thermal conductivity, cooling load

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Authors: Toufic Abd El-Latif Sadek

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The Asphalt object represents the asphalted areas, like roads. The best original data of thermal images occurred at a specific time during the days of the year, by preventing the gaps in times which give the close and same brightness from different objects, using seven sample objects, asphalt, concrete, metal, rock, dry soil, vegetation, and water. It has been found in this study a general timing equation for capturing satellite thermal images at different locations, depends on a fixed time the sunrise and sunset; Capture Time= Tcap =(TM*TSR) ±TS.

Keywords: asphalt, satellite, thermal images, timing equation

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Authors: D. Abdelrazek, M. NaguibAly, A. A. Badawi, Asmaa G. Abo Elnour, A. A. El-Kafas

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This work is developed within IAEA Coordinated Research Program 1496, “Innovative methods in research reactor analysis: Benchmark against experimental data on neutronics and thermal-hydraulic computational methods and tools for operation and safety analysis of research reactors.” The study investigates the capability of Code RELAP5/Mod3.4 to solve complex geometry complexity. Its results are compared to the results of PARET, a common code in thermal hydraulic analysis for research reactors, belonging to MTR-PC groups. The WWR-SM reactor at the Institute of Nuclear Physics (INP) in the Republic of Uzbekistan is simulated using both PARET and RELAP5 at steady state. Results from the two codes are compared. REALP5 code succeeded in solving the complex fuel geometry. The PARET code needed some calculations to obtain the final result. Although the final results from the PARET are more accurate, the small differences in both results makes using RELAP5 code recommended in case of complex fuel assemblies.

Keywords: complex fuel geometry, PARET, RELAP5, WWR-SM reactor

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Authors: Nagham Ismail, Djamel Ouahrani

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Thermal resilience in the built environment reflects the building's capacity to adapt to extreme climate changes. In hot climates, power outages in office buildings pose risks to the health and productivity of workers. Therefore, it is of interest to quantify the thermal resilience of office buildings by developing a user-friendly simplified model. This simplified model begins with creating an assessment metric of thermal resilience that measures the duration between the power outage and the point at which the thermal habitability condition is compromised, considering different power interruption times (morning, noon, and afternoon). In this context, energy simulations of an office building are conducted for Qatar's summer weather by changing different parameters that are related to the (i) wall characteristics, (ii) glazing characteristics, (iii) load, (iv) orientation and (v) air leakage. The simulation results are processed using SPSS to derive linear regression equations, aiding stakeholders in evaluating the performance of commercial buildings during different power interruption times. The findings reveal the significant influence of glazing characteristics on thermal resilience, with the morning power outage scenario posing the most detrimental impact in terms of the shortest duration before compromising thermal resilience.

Keywords: thermal resilience, thermal envelope, energy modeling, building simulation, thermal comfort, power disruption, extreme weather

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Authors: Clara Shenderey, Helena Vitoshkin, Mordechai Barak, Avraham Arbel

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Greenhouse cultivation is an energy-intensive process due to the high demands on cooling or heating according to external climatic conditions, which could be extreme in the summer or winter seasons. The thermal radiation rate inside a greenhouse depends mainly on the type of covering material and greenhouse construction. Using additional thermal screens under a greenhouse covering combined with a dehumidification system improves the insulation and could be cost-effective. Greenhouse covering material usually contains protective ultraviolet (UV) radiation additives to prevent the film wear, insect harm, and crop diseases. This paper investigates the overall heat transfer coefficient, or U-value, for greenhouse polyethylene covering contains UV-additives and glass covering with or without a thermal screen supplement. The hot-box method was employed to evaluate overall heat transfer coefficients experimentally as a function of the type and number of the thermal screens. The results show that the overall heat transfer coefficient decreases with increasing the number of thermal screens as a hyperbolic function. The overall heat transfer coefficient highly depends on the ability of the material to reflect thermal radiation. Using a greenhouse covering, i.e., polyethylene films or glass, in combination with high reflective thermal screens, i.e., containing about 98% of aluminum stripes or aluminum foil, the U-value reduces by 61%-89% in the first case, whereas by 70%-92% in the second case, depending on the number of the thermal screen. Using thermal screens made from low reflective materials may reduce the U-value by 30%-57%. The heat transfer coefficient is an indicator of the thermal insulation properties of the materials, which allows farmers to make decisions on the use of appropriate thermal screens depending on the external and internal climate conditions in a greenhouse.

Keywords: energy-saving thermal screen, greenhouse cover material, heat transfer coefficient, hot box

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Authors: Zainab Fadil, Mouath Alawadhi, Abdullah Alhusainan, Fahad Alqadiri, Abdulaziz Alqadiri

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This study investigates how lightweight a fire resistance door will perform with under types of insulation materials. Data is initially collected from various websites, scientific books and research papers. Results show that different layers of insulation in a single door can perform better than one insulator. Furthermore, insulation materials that are lightweight, high strength and low thermal conductivity are the most preferred for fire-rated doors. Whereas heavy weight, low strength, and high thermal conductivity are least preferred for fire-resistance doors. Fire-rated doors specifications, theoretical test methodology, structural analysis, and comparison between five different models with diverse layers insulations are presented. Five different door models are being investigated with different insulation materials and arrangements. Model 1 contains an air gap between door layers. Model 2 includes phenolic foam, mild steel and polyurethane. Model 3 includes phenolic foam and glass wool. Model 4 includes polyurethane and glass wool. Model 5 includes only rock wool between the door layers. It is noticed that model 5 is the most efficient model and its design is simple compared to other models. For this model, numerical calculations are performed to check its efficiency and the results are compared to data from experiments for validation. Good agreement was noticed.

Keywords: fire resistance, insulation, strength, thermal conductivity, lightweight, layers

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Authors: Ahmet Koyuncu, Abdullah Berkan Erdogmus, Orkun Dogu, Sinan Uygur

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Thermoelectric modules are integrated to electronic components to keep their temperature in specific values in electronic cooling applications. They can be used in different ambient temperatures. The cold side temperatures of thermoelectric modules depend on their hot side temperatures, operation currents, and heat loads. Performance curves of thermoelectric modules are given at most two different hot surface temperatures in product catalogs. Characteristic properties are required to select appropriate thermoelectric modules in thermal design phase of projects. Generally, manufacturers do not provide characteristic material property values of thermoelectric modules to customers for confidentiality. Common commercial software applied like ANSYS ICEPAK, FloEFD, etc., include thermoelectric modules in their libraries. Therefore, they can be easily used to predict the effect of thermoelectric usage in thermal design. Some software requires only the performance values in different temperatures. However, others like ICEPAK require three temperature-dependent equations for material properties (Seebeck coefficient (α), electrical resistivity (β), and thermal conductivity (γ)). Since the number and the variety of thermoelectric modules are limited in this software, definitions of characteristic material properties of thermoelectric modules could be required. In this manuscript, the method of derivation of characteristic material properties from the datasheet of thermoelectric modules is presented. Material characteristics were estimated from two different performance curves by experimentally and numerically in this study. Numerical calculations are accomplished in ICEPAK by using a thermoelectric module exists in the ICEPAK library. A new experimental setup was established to perform experimental study. Because of similar results of numerical and experimental studies, it can be said that proposed equations are approved. This approximation can be suggested for the analysis includes different type or brand of TEC modules.

Keywords: electrical resistivity, material characteristics, thermal conductivity, thermoelectric coolers, seebeck coefficient

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Authors: Shahriar Ghammamy, Masomeh Shahsavary

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In this paper, the optimized geometries and frequencies of the stationary point and the minimum energy paths of C13H12F7ClN2O are calculated by using the DFT (B3LYP) methods with LANL2DZ basis sets. B3LYP/ LANL2DZ calculation results indicated that some selected bond length and bond angles values for the C13H12F7ClN2O.

Keywords: C13H12F7ClN2O, vatural bond orbital, fluorous compounds, functional calculations

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Authors: Saowaluck Ukrisdawithid

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The thermal conductivity of thermal insulation materials are measured by Heat Flow Meter (HFM) apparatus. The components of uncertainty are complex and difficult on routine measurement by modelling approach. In this study, uncertainty of thermal conductivity measurement was estimated by single laboratory validation approach. The within-laboratory reproducibility was 1.1%. The standard uncertainty of method and laboratory bias by using SRM1453 expanded polystyrene board was dominant at 1.4%. However, it was assessed that there was no significant bias. For sample measurement, the sources of uncertainty were repeatability, density of sample and thermal conductivity resolution of HFM. From this approach to sample measurements, the combined uncertainty was calculated. In summary, the thermal conductivity of sample, polystyrene foam, was reported as 0.03367 W/m·K ± 3.5% (k = 2) at mean temperature 23.5 °C. The single laboratory validation approach is simple key of routine testing laboratory for estimation uncertainty of thermal conductivity measurement by using HFM, according to ISO/IEC 17025-2017 requirements. These are meaningful for laboratory competent improvement, quality control on products, and conformity assessment.

Keywords: single laboratory validation approach, within-laboratory reproducibility, method and laboratory bias, certified reference material

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Authors: Naoyuki Sugihashi, Toshiharu Kishi

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The probability of occurrence of thermal cracks in mass concrete in Japan is evaluated by the cracking probability diagram that represents the relationship between the thermal cracking index and the probability of occurrence of cracks in the actual structure. In this paper, we propose a method to directly calculate the cracking probability, following a probabilistic theory by modeling the variance of tensile stress and tensile strength. In this method, the relationship between the variance of tensile stress and tensile strength, the thermal cracking index, and the cracking probability are formulated and presented. In addition, standard deviation of tensile stress and tensile strength was identified, and the method of calculating cracking probability in a general construction controlled environment was also demonstrated.

Keywords: thermal crack control, mass concrete, thermal cracking probability, durability of concrete, calculating method of cracking probability

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Authors: Doufoungognon C. Kone

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Global change, in particular pollution and global warming, threatens ecosystems and the biodiversity they harbor. Due to pollutants exposure, organisms might modify their thermal niches in order to track the thermal conditions limiting the negative impacts of chemical stressors depending on their mode of action. This study tests the influence of different pollutants, copper, salt, and chloramphenicol, on the thermal preferences of the ciliate Tetrahymena thermophila. Six genotypes were exposed to a gradient of concentrations ranging from 0 to 500mg/L for copper, 0 to 300 mg/l for chloramphenicol, and 0 to 12g/l for salt in synthetic media at eight temperatures ranging from 11 to 39° C. The measured fitness proxies are the maximum growth rate and the 50% growth inhibitory concentration (IC50). The results show that the majority of genotypes are more resistant to chloramphenicol in temperatures below their thermal optimum without pollutants, while they better tolerate other salt and copper in temperatures above their thermal optimum. In addition, generalists reduce their niche width while specialists widen it in chloramphenicol. Overall, results suggest that global warming would have a particularly deleterious effect in the case of chemical pollution. This pollution would induce the full disruption of the thermal habitats.

Keywords: ciliate, thermal niche, growth rate, toxicity, multiple stressors

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Authors: Javier Sedano-Cibrián, Julio Manuel de Luis-Ruiz, Rubén Pérez-Álvarez, Raúl Pereda-García, Beatriz Malagón-Picón

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Structural inspection activities are necessary to ensure the correct functioning of infrastructures. Unmanned Aerial Vehicle (UAV) techniques have become more popular than traditional techniques. Specifically, UAV Photogrammetry allows time and cost savings. The development of this technology has permitted the use of low-cost thermal sensors in UAVs. The representation of 3D thermal models with this type of equipment is in continuous evolution. The direct processing of thermal images usually leads to errors and inaccurate results. A methodology is proposed for the generation of 3D thermal models using dual sensors, which involves the application of visible Red-Blue-Green (RGB) and thermal images in parallel. Hence, the RGB images are used as the basis for the generation of the model geometry, and the thermal images are the source of the surface temperature information that is projected onto the model. Mining/industrial facilities representations that are obtained can be used for inspection activities.

Keywords: aerial thermography, data processing, drone, low-cost, point cloud

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Authors: Ashmin Aryal, Pipat Chaiwiwatworakul, Surapong Chirarattananon

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Radiant chilled ceiling (RCC) has been perceived to save more energy and provide better thermal comfort than the traditional air conditioning system. However, its application has been rather limited by some reasons e.g., the scarce information about the thermal characteristic in the radiant room and the local climate influence on the system performance, etc. To bridge such gap, an office-like experiment room with a RCC was constructed in the hot and humid climate of Thailand. This paper presents exemplarily results from the RCC experiments to give an insight into the thermal environment in a radiant room and the cooling load associated to maintain the room's comfort condition. It gave a demonstration of the RCC system operation for its application to achieve thermal comfort in offices in a hot humid climate, as well.

Keywords: radiant chilled ceiling, thermal comfort, cooling load, outdoor air unit

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Authors: R. S. Arun Raj

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In today's climate of growing energy needs and increasing environmental issues, alternatives to the use of non-renewable and polluting fossil fuels have to be investigated. One such alternative is the solar energy. The SUN provides every hour as much energy as mankind consumes in one year. This paper clearly explains about the solar panel design and new models and methodologies that can be implemented for better utilization of solar energy. Minimisation of losses in solar panel as heat is my innovative idea revolves around. The pay back calculations by implementation of solar panels is also quoted.

Keywords: on-grid and off-grid systems, pyro-electric effect, pay-back calculations, solar panel

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Authors: Nadjiba Mahfoudi, Abdelhafid Moummi , Mohammed El Ganaoui

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Thermal applications are drawing increasing attention in the solar energy research field, due to their high performance in energy storage density and energy conversion efficiency. In these applications, solar collectors and thermal energy storage systems are the two core components. This paper presents a thermal analysis of the transient behavior and storage capability of a sensible heat storage device in which sand is used as a storage media. The TES unit with embedded charging tubes is connected to a solar air collector. To investigate it storage characteristics a 3D-model using no linear coupled partial differential equations for both temperature of storage medium and heat transfer fluid (HTF), has been developed. Performances of thermal storage bed of capacity of 17 MJ (including bed temperature, charging time, energy storage rate, charging energy efficiency) have been evaluated. The effect of the number of charging tubes (3 configurations) is presented.

Keywords: design, thermal modeling, heat transfer enhancement, sand, sensible heat storage

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Authors: Dalia Bednarska, Marcin Koniorczyk

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This paper presents results of experiments aimed at studying hygro-thermal properties of red clay brick. The main objective of research was to investigate the relation between thermal conductivity coefficient of brick and its water or Na2SO4 solution content. The research was conducted using stationary technique for the totally dried specimens, as well as the ones 25%, 50%, 75% and 100% imbued with water or sodium sulfate solution. Additionally, a sorption isotherm test was conducted for seven relative humidity levels. Furthermore the change of red clay brick pore structure before and after imbuing with water and salt solution was investigated by multi-cycle mercury intrusion test. The experimental results confirm negative influence of water or sodium sulphate on thermal properties of material. The value of thermal conductivity coefficient increases along with growth of water or Na₂SO₄ solution content. The study shows that the presence of Na₂SO₄ solution has less negative influence on brick’s thermal conductivity coefficient than water.

Keywords: building materials, red clay brick, sodium sulfate, thermal conductivity coefficient

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Authors: Sinsze Koo, Benjin Luo, Matthew Henry

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In order to increase the performance of an automatic transmission, the automatic transmission fluid is required to be warm up to an optimal operating temperature. In a conventional vehicle, cold starts result in friction loss occurring in the gear box and engine. The stop and go nature of city driving dramatically affect the warm-up of engine oil and automatic transmission fluid and delay the time frame needed to reach an optimal operating temperature. This temperature phenomenon impacts both engine and transmission performance but also increases fuel consumption and CO2 emission. The aim of this study is to develop know-how of the thermal behavior in order to identify thermal impacts and functional principles in automatic transmissions. Thermal behavior was studied using models and simulations, developed using GT-Suit, on a one-dimensional thermal and flow transport. A power train of a conventional vehicle was modeled in order to emphasis the thermal phenomena occurring in the various components and how they impact the automatic transmission performance. The simulation demonstrates the thermal model of a transmission fluid cooling system and its component parts in warm-up after a cold start. The result of these analyses will support the future designs of transmission systems and components in an attempt to obtain better fuel efficiency and transmission performance. Therefore, these thermal analyses could possibly identify ways that improve existing thermal management techniques with prioritization on fuel efficiency.

Keywords: thermal management, automatic transmission, hybrid, and systematic approach

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Authors: Jianzheng Wei, Duo Zhen, Zhihan Yang, Huifeng Tan

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The deployable descent technology is a lightweight entry method using an inflatable heat shield. The heatshield consists of a pressurized core which is covered by different layers of thermal insulation and flexible ablative materials in order to protect against the thermal loads. In this paper, both aluminum and silicon-aluminum aerogels were prepared by freeze-drying method. The latter material has bigger specific surface area and nano-scale pores. Mullite fibers are used as the reinforcing fibers to prepare the aerogel matrix to improve composite flexibility. The flexible composite materials were performed as an insulation layer to an underlying aramid fabric by a thermal shock test at a heat flux density of 120 kW/m² and uniaxial tensile test. These results show that the aramid fabric with untreated mullite fibers as the thermal protective layer is completely carbonized at the heat of about 60 s. The aramid fabric as a thermal resistance layer of the composite material still has good mechanical properties at the same heat condition.

Keywords: aerogel, aramid fabric, flexibility, thermal resistance

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Authors: Toufic Abd El-Latif Sadek

Abstract:

The asphalt object represents the asphalted areas like roads, and the concrete object represents the concrete areas like concrete buildings. The efficient extraction of asphalt and concrete objects from one satellite thermal image occurred at a specific time, by preventing the gaps in times which give the close and same brightness values between asphalt and concrete, and among other objects. So that to achieve efficient extraction and then better analysis. Seven sample objects were used un this study, asphalt, concrete, metal, rock, dry soil, vegetation, and water. It has been found that, the best timing for capturing satellite thermal images to extract the two objects asphalt and concrete from one satellite thermal image, saving time and money, occurred at a specific time in different months. A table is deduced shows the optimal timing for capturing satellite thermal images to extract effectively these two objects.

Keywords: asphalt, concrete, satellite thermal images, timing

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Authors: Adem Acır

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In this study, time dependent neutronic analysis of incineration of minor actinides of a Laser Fusion Inertial Confinement Fusion Fission Energy (LIFE) engine was performed. The calculations were carried out by using MCNP codes with ENDF/B.VI neutron data library. In the neutronic calculations, TRISO particles fueled with minor actinides with natural lithium coolant were performed. The natural lithium cooled LIFE engine used 10 % TRISO fuel minor actinides composition. Tritium breeding ratios (TBR) and energy multiplication factor (M) burnup values were computed as 1.46 and 3.75, respectively. The reactor operation time was calculated as ~ 21 years. The burnup values were obtained as ~1060 GWD/MT, respectively. As a result, the very higher burnup were achieved of LIFE engine.

Keywords: Monte Carlo, minor actinides, nuclear waste, LIFE engine

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Authors: Abas Mohsenzadeh, Mina Arya, Kim Bolton

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Catalytic combustion of hydrocarbons is an important technology developed to produce energy with minimum pollutant formation. The catalyst plays a key role in this process which operates at lower temperatures compared to conventional flame combustion. The energetics of the direct combustion of hydrocarbons (CH → C + H) on a series of metal surfaces including Ag, Au, Al, Cu, Rh, Pt, Pd, Ni, Fe and Co were investigated using density functional theory (DFT). Brønsted-Evans-Polanyi (BEP) and transition state scaling (TSS) correlations were proposed based on DFT calculations on the Ag, Au, Al, Cu, Rh, Pt and Pd surfaces. These correlations were then used to estimate the energetics on Fe, Ni and Co surfaces. Results showed that the estimated reaction and activation energies by BEP and TSS correlations on Fe, Ni and Co surfaces are in an excellent agreement with those obtained by DFT calculations. Therefore these correlations can be efficiently used to predict energetics of similar reactions on these surfaces without doing computationally costly transition state calculations. It was found that the activation barrier for CH dissociation follows the order Ag ˃ Au ˃ Al ˃ Cu ˃ Pt ˃ Pd ˃ Ni > Co > Rh > Fe. Also, BEP (with R2 value of 0.96) and TSS correlations (with R2 value of 0.99) support the results.

Keywords: BEP, DFT, hydrocarbon combustion, metal surfaces, TSS

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Authors: Sapan Mohan Saini

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In this work, we report the calculations on the electronic and optical properties of YNi₄Si-type GdNi₅ compound. Calculations are performed using the full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Spin polarised calculations of band structure show that several bands cross the Fermi level (EF) reflect the metallic character. Analysis of density of states (DOS) demonstrates that spin up Gd-f states lie around 7.5 eV below EF and spin down Gd-f lie around 4.5 eV above EF. We found Ni-3d states mainly contribute to DOS from -5.0 eV to the EF. Our calculated results of optical conductivity agree well with the experimental data.

Keywords: electronic structure, optical properties, FPLAPW method, YNi₄Si-type GdNi₅

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Authors: H. Baltache, M. El Amine. Monir, R. Khenata, D. Rached, T. Seddik

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The first principles calculations based on the density functional theory (DFT) by using the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) in order to investigate the structural and electronic properties of Cd1-xVxS alloy at x = 0.25 in zincblende structure. For the structural properties, we have calculated the equilibrium lattice parameters, such as lattice constant, bulk modulus and first pressure derivatives of the bulk modulus. From the electronic structure, we obtain that Cd0.75V0.25S alloy is nearly half-metallic. The analysis of the density of states (DOS) curves allow to evaluate the spin-exchange splitting energies Δx(d) and Δx(pd) that are generated by V-3d states, where the effective potential for spin-down case is attractive than for spin-up case. Calculations of the exchange constants N0α (valence band) and N0β (conduction band) are served to describe the magnetic behavior of the compounds.

Keywords: first-principles calculations, structural properties, electronic properties

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