Search results for: building energy retrofit.

Authors: Amjad Riaz, Ali Farsi, Gholamreza Zahedi, Zainuddin Abdul Manan

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Synthesis gas manufacturing by steam reforming of hydrocarbons is an important industrial process. High endothermic nature of the process makes it one of the most cost and heat intensive processes. In the present work, composite effect of different inert gases on synthesis gas yield, feed gas conversion and temperature distribution along the reactor length has been studied using a heterogeneous model. Mathematical model was developed as a first stage and validated against the existing process models. With the addition of inert gases, a higher yield of synthesis gas is observed. Simultaneously the rector outlet temperature drops to as low as 810 K. It was found that Xenon gives the highest yield and conversion while Helium gives the lowest temperature. Using Xenon inert gas 20 percent reduction in outlet temperature was observed compared to traditional case.

Keywords: Energy savings, Inert gas, Methane, Modeling, Steam reforming

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Authors: Nishant Rodrigues, Nicole Spanedda, Chilukuri K. Mohan, Arindam Chakraborty

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A crucial objective in quantum chemistry is the computation of the energy levels of chemical systems. This task requires electron-repulsion integrals as inputs and the steep computational cost of evaluating these integrals poses a major numerical challenge in efficient implementation of quantum chemical software. This work presents a moment-based machine learning approach for the efficient evaluation of electron-repulsion integrals. These integrals were approximated using linear combinations of a small number of moments. Machine learning algorithms were applied to estimate the coefficients in the linear combination. A random forest approach was used to identify promising features using a recursive feature elimination approach, which performed best for learning the sign of each coefficient, but not the magnitude. A neural network with two hidden layers was then used to learn the coefficient magnitudes, along with an iterative feature masking approach to perform input vector compression, identifying a small subset of orbitals whose coefficients are sufficient for the quantum state energy computation. Finally, a small ensemble of neural networks (with a median rule for decision fusion) was shown to improve results when compared to a single network.

Keywords: Quantum energy calculations, atomic orbitals, electron-repulsion integrals, ensemble machine learning, random forests, neural networks, feature extraction.

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Authors: K. Fraňa, M. Müller, F. Lemfeld

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The objective of this paper is to present a research study of the convectors that are used for heating or cooling of the living room or industrial halls. The key points are experimental measurement and comprehensive numerical simulation of the flow coming throughout the part of the convector such as heat exchanger, input from the fan etc.. From the obtained results, the components of the convector are optimized in sense to increase thermal power efficiency due to improvement of heat convection or reduction of air drag friction. Both optimized aspects are leading to the more effective service conditions and to energy saving. The significant part of the convector research is a design of the unique measurement laboratory and adopting measure techniques. The new laboratory provides possibility to measure thermal power efficiency and other relevant parameters under specific service conditions of the convectors.

Keywords: Heating, cooling, floor convectors, large eddy simulation, measurement techniques.

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Authors: Hyung Jong Ko, Kyoung Hoon Kim

Abstract:

In this study thermodynamic performance analysis of a combined organic Rankine cycle and ejector refrigeration cycle is carried out for use of low-grade heat source in the form of sensible energy. Special attention is paid to the effects of system parameters including the turbine inlet temperature and turbine inlet pressure on the characteristics of the system such as ratios of mass flow rate, net work production, and refrigeration capacity as well as the coefficient of performance and exergy efficiency of the system. Results show that for a given source the coefficient of performance increases with increasing of the turbine inlet pressure. However, the exergy efficiency has an optimal condition with respect to the turbine inlet pressure.

Keywords: Coefficient of performance, ejector refrigeration cycle, exergy efficiency, low-grade energy, organic rankine cycle.

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Authors: Fadia M. A. Ghali

Abstract:

The problem of wastewater treatment in Egypt is a two-fold problem; the first part concerning the existing rural areas, the second one dealing with new industrial/domestic areas. In Egypt several agricultural projects have been initiated by the government and the private sector as well, in order to change its infrastructure. As a reliable energy source, photovoltaic pumping systems have contributed to supply water for local rural communities worldwide; they can also be implemented to solve the problem “wastewater environment pollution". The solution of this problem can be categorised as recycle process. In addition, because of regional conditions past technologies are being reexamined to select a smallscale treatment system requiring low construction and maintenance costs. This paper gives the design guidelines of a Photovoltaic Small- Scale Wastewater Treatment Plant (PVSSWTP) based on technologies that can be transferred.

Keywords: Renewable energy sources, Photovoltaic, small-scale projects, wastewater treatment.

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Authors: Deepak Kumar, Vivek Kumar, V. P. Singh

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This paper describes a steady state model of a multiple effect evaporator system for simulation and control purposes. The model includes overall as well as component mass balance equations, energy balance equations and heat transfer rate equations for area calculations for all the effects. Each effect in the process is represented by a number of variables which are related by the energy and material balance equations for the feed, product and vapor flow for backward, mixed and split feed. For simulation 'fsolve' solver in MATLAB source code is used. The optimality of three sequences i.e. backward, mixed and splitting feed is studied by varying the various input parameters.

Keywords: MATLAB "fsolve" solver, multiple effectevaporators, black liquor, feeding sequences.

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Authors: Francis Chinweuba Eboh, Peter Ahlström, Tobias Richards

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Entropy, as an outcome of the second law of thermodynamics, measures the level of irreversibility associated with any process. The identification and reduction of irreversibility in the energy conversion process helps to improve the efficiency of the system. The entropy of pure substances known as absolute entropy is determined at an absolute reference point and is useful in the thermodynamic analysis of chemical reactions; however, municipal solid waste (MSW) is a structurally complicated material with unknown absolute entropy. In this work, an empirical model to calculate the absolute entropy of MSW based on the content of carbon, hydrogen, oxygen, nitrogen, sulphur, and chlorine on a dry ash free basis (daf) is presented. The proposed model was derived from 117 relevant organic substances which represent the main constituents in MSW with known standard entropies using statistical analysis. The substances were divided into different waste fractions; namely, food, wood/paper, textiles/rubber and plastics waste and the standard entropies of each waste fraction and for the complete mixture were calculated. The correlation of the standard entropy of the complete waste mixture derived was found to be s^o_msw= 0.0101C + 0.0630H + 0.0106O + 0.0108N + 0.0155S + 0.0084Cl (kJ.K^-1.kg) and the present correlation can be used for estimating the absolute entropy of MSW by using the elemental compositions of the fuel within the range of 10.3% ≤ C ≤ 95.1%, 0.0% ≤ H ≤ 14.3%, 0.0% ≤ O ≤ 71.1%, 0.0 ≤ N ≤ 66.7%, 0.0% ≤ S ≤ 42.1%, 0.0% ≤ Cl ≤ 89.7%. The model is also applicable for the efficient modelling of a combustion system in a waste-to-energy plant.

Keywords: Absolute entropy, irreversibility, municipal solid waste, waste-to-energy.

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Authors: F. Lazzali, S. Bedaoui

Abstract:

Structural performance and seismic vulnerability of masonry buildings in Algeria are investigated in this paper. Structural classification of such buildings is carried out regarding their structural elements. Seismicity of Algeria is briefly discussed. Then vulnerability of masonry buildings and their failure mechanisms in the Boumerdes earthquake (May, 2003) are examined.

Keywords: Masonry building, seismic deficiencies, vulnerability classes

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Authors: I-Huan Chiu, Kazuhiko Ninomiya, Shin’ichiro Takeda, Meito Kajino, Miho Katsuragawa, Shunsaku Nagasawa, Atsushi Shinohara, Tadayuki Takahashi, Ryota Tomaru, Shin Watanabe, Goro Yabu

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In recent years, a nondestructive elemental analysis method based on muonic X-ray measurements has been developed and applied for various samples. Muonic X-rays are emitted after the formation of a muonic atom, which occurs when a negatively charged muon is captured in a muon atomic orbit around the nucleus. Because muonic X-rays have a higher energy than electronic X-rays due to the muon mass, they can be measured without being absorbed by a material. Thus, estimating the two-dimensional (2D) elemental distribution of a sample became possible using an X-ray imaging detector. In this work, we report a non-destructive imaging experiment using muonic X-rays at Japan Proton Accelerator Research Complex. The irradiated target consisted of a polypropylene material, and a double-sided silicon strip detector, which was developed as an imaging detector for astronomical obervation, was employed. A peak corresponding to muonic X-rays from the carbon atoms in the target was clearly observed in the energy spectrum at an energy of 14 keV, and 2D visualizations were successfully reconstructed to reveal the projection image from the target. This result demonstrates the potential of the nondestructive elemental imaging method that is based on muonic X-ray measurement. To obtain a higher position resolution for imaging a smaller target, a new detector system will be developed to improve the statistical analysis in further research.

Keywords: DSSD, muon, muonic X-ray, imaging, non-destructive analysis

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Authors: Meichen Lee, Michael K. H. Leung

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In recent years, visible-light activated photocatalysis has become a major field of intense researches for the higher efficiency of solar energy utilizations. Many attempts have been made on the modification of wide band gap semiconductors, while more and more efforts emphasize on cost-effective synthesis of visible-light activated catalysts. In this work, BiOBr nanoplates with band gap of visible-light range are synthesized through a promising microwave solvothermal method. The treatment time period and temperature dependent BiOBr nanosheets of various particle sizes are investigated through SEM. BiOBr synthesized under the condition of 160°C for 60 mins shows the most uniform particle sizes around 311 nm and the highest surface-to-volume ratio on account of its smallest average particle sizes compared with others. It exhibits the best photocatalytic behavior among all samples in RhB degradation.

Keywords: Microwave solvothermal process, nanoplates, solar energy, visible-light photocatalysis.

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Authors: Sung-Hun Lee, Yun-Seong Lee, Jin-O Kim

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Reliability Centered Maintenance(RCM) is one of most widely used methods in the modern power system to schedule a maintenance cycle and determine the priority of inspection. In order to apply the RCM method to the Smart Grid, a precedence study for the new structure of rearranged system should be performed due to introduction of additional installation such as renewable and sustainable energy resources, energy storage devices and advanced metering infrastructure. This paper proposes a new method to evaluate the priority of maintenance and inspection of the power system facilities in the Smart Grid using the Risk Priority Number. In order to calculate that risk index, it is required that the reliability block diagram should be analyzed for the Smart Grid system. Finally, the feasible technical method is discussed to estimate the risk potential as part of the RCM procedure.

Keywords: Expert System, FMECA, Fuzzy Theory, Reliability Centered Maintenance, Risk Priority Number

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Authors: Defne Akay, Bekir S. Kandemir

Abstract:

In this paper, we investigate the low-lying energy levels of the two-dimensional parabolic graphene quantum dots (GQDs) in the presence of topological defects with long range Coulomb impurity and subjected to an external uniform magnetic field. The low-lying energy levels of the system are obtained within the framework of the perturbation theory. We theoretically demonstrate that a valley splitting can be controlled by geometrical parameters of the graphene quantum dots and/or by tuning a uniform magnetic field, as well as topological defects. It is found that, for parabolic graphene dots, the valley splitting occurs due to the introduction of spatial confinement. The corresponding splitting is enhanced by the introduction of a uniform magnetic field and it increases by increasing the angle of the cone in subcritical regime.

Keywords: Coulomb impurity, graphene cones, graphene quantum dots, topological defects.

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Authors: Julian David Hunt, Andreas Nascimento

Abstract:

Green hydrogen is the most environmental, renewable alternative to produce hydrogen. However, an important challenge to make hydrogen a competitive energy carrier is a constant supply of renewable energy, such as solar, wind and hydropower. Given that the electricity generation potential of these sources vary seasonally and interannually, this paper proposes installing an electrolysis hydrogen production plant in a ship and move the ship to the locations where electricity is cheap, or where the seasonal potential for renewable generation is high. An example of electrolysis ship application is to produce green hydrogen with hydropower from the North region of Brazil and then sail to the Northeast region of Brazil and generate hydrogen using excess electricity from offshore wind power. The electrolysis ship concept is interesting because it has the flexibility to produce green hydrogen using the cheapest renewable electricity available in the market.

Keywords: Green hydrogen, electrolysis ship, renewable energies, seasonal variations.

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Authors: Sarka Keprdova, Nikol Zizkova

Abstract:

This paper focuses on the presentation of results which were obtained as a part of the project FR-TI 3/742: “System of Lightweight Materials for Finishing of Buildings with Waste Raw Materials”. Attention was paid to the light weighting of polymermodified mortars applicable as adhesives, screeds and repair mortars. In terms of repair mortars, they were ones intended for the sanitation of aerated concrete.

Keywords: Additives, light aggregates, lightweight materials, lightweight mortars, polymer-modified mortars.

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Authors: Wonsim Cha, Kibum Kim, Kyungwook Choi, Kihyung Lee

Abstract:

A co-generation system in automobile can improve thermal efficiency of vehicle in some degree. The waste heat from the engine exhaust and coolant is still attractive energy source that reaches around 60% of the total energy converted from fuel. To maximize the effectiveness of heat exchangers for recovering the waste heat, it is vital to select the most suitable working fluid for the system, not to mention that it is important to find the optimum design for the heat exchangers. The design of heat exchanger is out of scoop of this study; rather, the main focus has been on the right selection of working fluid for the co-generation system. Simulation study was carried out to find the most suitable working fluid that can allow the system to achieve the optimum efficiency in terms of the heat recovery rate and thermal efficiency.

Keywords: Cycle Analysis, Heat Recovery, Rankine Cycle, Waste Heat Recovery, Working Fluid.

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Authors: Daniel Y. Abebe, Sijeong Jeong, Jaehyouk Choi

Abstract:

The use of eccentrically braced frame (EBF) is increasing day by day as EBF possesses high elastic stiffness, stable inelastic response under cyclic lateral loading, and excellent ductility and energy dissipation capacity. The ductility and energy dissipation capacity of EBF depends on the active link beams. Recently, there are two types EBFs; these are conventional EBFs and EBFs with replaceable links. The conventional EBF has a disadvantage during maintenance in post-earthquake. The concept of removable active link beam in EBF is developed to overcome the limitation of the conventional EBF in post-earthquake. In this study, a replaceable link with reduced web section is introduced and design equations are suggested. In addition, nonlinear finite element analysis was conducted in order to evaluate the proposed links.

Keywords: EBFs, replaceable link, earthquake disaster, reduced section.

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Authors: Mitsuyuki Kawakami, Kimihiro Yamanaka

Abstract:

The top-heavy demographic of low birth-rate and longer lifespan is a growing social problem, and one of its expected effects will be a shortage of young workers and a growing reliance on a workforce of middle-aged and older people. However, the environment of today's industrial workplace is not particularly suited to middle-aged and older workers, one notable problem being temperature control. Higher temperatures can cause health problems such as heat stroke, and the number of cases increases sharply in people over 65. Moreover, in conditions above 33°C, older people can develop circulatory system disorders, and also have a higher chance of suffering a fatal heart attack. We therefore propose a new method for controlling temperature in the indoor workplace. In this study two different verification experiments were conducted, with the proposed temperature control method being tested in cargo containers and conventional houses. The method's effectiveness was apparent in measurements of temperature and electricity consumption

Keywords: CO2 reduction, Energy saving, Temperature control

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Authors: M. Jahangiri Lahkani, Gh. Ghassemi, N. Sohrabi, N. Rasooli

Abstract:

Geometry optimizations of metal complexes of Salen(bis(Salicylidene)1,2-ethylenediamine) were carried out at HF and DFT methods employing Lanl2DZ basis set. In this work structural, energies, bond lengths and other physical properties between Mn2+,Cu2+ and Ni2+ ions coordinated by salen–type ligands are examined. All calculations were performed using Gaussian 98W program series. To investigate local aromaticities, NICS were calculated at all centers of rings. The higher the band gap indicating a higher global aromaticity. The possible binding energies have been evaluated. We have evaluated Frequencies and Zero-point energy with freq calculation. The NICS(Nucleous Independent Chemical Shift) Results show Ni(II) complexes are antiaromatic and aromaticites of Mn(II) complexes are larger than Cu(II) complexes. The energy Results show Cu(II) complexes are stability than Mn(II) and Ni(II) complexes.

Keywords: Frequency Calculation, Hartree-Fock (HF), Nucleous Independent Chemical Shift (NICS), Salen(bis(Salicylidene)1, 2-ethylenediamine).

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Authors: F. Vallée, J-F. Toubeau, Z. De Grève, J. Lobry

Abstract:

When evaluating the capacity of a generation park to cover the load in transmission systems, traditional Loss of Load Expectation (LOLE) and Expected Energy not Served (EENS) indices can be used. If those indices allow computing the annual duration and severity of load non covering situations, they do not take into account the fact that the load excess is generally shifted from one penury state (hour or quarter of an hour) to the following one. In this paper, a sequential Monte Carlo framework is introduced in order to compute adjusted LOLE and EENS indices. Practically, those adapted indices permit to consider the effect of load excess transfer on the global adequacy of a generation park, providing thus a more accurate evaluation of this quantity.

Keywords: Expected Energy not Served, Loss of Load Expectation, Monte Carlo simulation, reliability, wind generation.

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Authors: Sevinc Kurt

Abstract:

The main aim of this paper was to investigate the existing architecture in Cyprus, and thus identify and describe the overall architectural rationale of the built environment. In Cyprus, where individuals live in a society that reflects postmodern paradigms rather than modern ones, the existing built environment has many different reflections of the structure of its society.

Keywords: Architecture, Cyprus, Identity, modern, post-modern

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Authors: Bakari M. M. Mwinyiwiwa, Mighanda J. Manyahi, Nicodemu Gregory, Alex L. Kyaruzi

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Microgrids are increasingly being considered to provide electricity for the expanding energy demand in the grid distribution network and grid isolated areas. However, the technical challenges associated with the operation and controls are immense. Management of dynamic power balances, power flow, and network voltage profiles imposes unique challenges in the context of microgrids. Stability of the microgrid during both grid-connected and islanded mode is considered as the major challenge during its operation. Traditional control methods have been employed are based on the assumption of linear loads. For instance the concept of PQ, voltage and frequency control through decoupled PQ are some of very useful when considering linear loads, but they fall short when considering nonlinear loads. The deficiency of traditional control methods of microgrid suggests that more research in the control of microgrids should be done. This research aims at introducing the dq technique concept into decoupled PQ for dynamic load demand control in inverter interfaced DG system operating as isolated LV microgrid. Decoupled PQ in exact mathematical formulation in dq frame is expected to accommodate all variations of the line parameters (resistance and inductance) and to relinquish forced relationship between the DG variables such as power, voltage and frequency in LV microgrids and allow for individual parameter control (frequency and line voltages). This concept is expected to address and achieve accurate control, improve microgrid stability and power quality at all load conditions.

Keywords: Decoupled PQ, microgrid, multisource, renewable energy, dq control.

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Authors: Marian Gaiceanu, Emil Rosu

Abstract:

In this paper the optimal control strategy for Permanent Magnet Synchronous Motor (PMSM) based drive system is presented. The designed full optimal control is available for speed operating range up to base speed. The optimal voltage space-vector assures input energy reduction and stator loss minimization, maintaining the output energy in the same limits with the conventional PMSM electrical drive. The optimal control with three components is based on the energetically criteria and it is applicable in numerical version, being a nonrecursive solution. The simulation results confirm the increased efficiency of the optimal PMSM drive. The properties of the optimal voltage space vector are shown.

Keywords: Matlab/Simulink, optimal control, permanent magnet synchronous motor, Riccati equation, space vector PWM

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Authors: Andras Szekrenyes

Abstract:

This work presents the mixed-mode II/III prestressed split-cantilever beam specimen for the fracture testing of composite materials. In accordance with the concept of prestressed composite beams one of the two fracture modes is provided by the prestressed state of the specimen, and the other one is increased up to fracture initiation by using a testing machine. The novel beam-like specimen is able to provide any combination of the mode-II and mode-III energy release rates. A simple closed-form solution is developed using beam theory as a data reduction scheme and for the calculation of the energy release rates in the new configuration. The applicability and the limitations of the novel fracture mechanical test are demonstrated using unidirectional glass/polyester composite specimens. If only crack propagation onset is involved then the mixed-mode beam specimen can be used to obtain the fracture criterion of transparent composite materials in the GII - GIII plane in a relatively simple way.

Keywords: Composite, fracture mechanics, toughness testing, mixed-mode II/III fracture.

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Authors: O. Ansari, H. Hafs, A. Bah, M. Asbik, M. Malha, M. Bakhouya

Abstract:

Water is one of the most important and vulnerable natural resources due to human activities and climate change. Water-level continues declining year after year and it is primarily caused by sustained, extensive, and traditional usage methods. Improving water utilization becomes an urgent issue in order satisfy the increasing population needs. Desalination of seawater or brackish water could help in increasing water potential. However, a cost-effective desalination process is required. The most appropriate method for performing this desalination is solar-driven distillation, given its simplicity, low cost and especially the availability of the solar energy source. The main objective of this paper is to demonstrate the influence of coupling integrated basin plate by fins with preheating by solar collector on the performance of solar still. The energy balance equations for the various elements of the solar still are introduced. A numerical example is used to show the efficiency of the proposed solution.

Keywords: Active solar still, Brackisch water, desalination, fins, solar collector.

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Authors: Brice Nya, Detlef Schulz

Abstract:

Any use of energy in industrial productive activities is combined with various environment impacts. Withintransportation, this fact was not only found among land transport, railways and maritime transport, but also in the air transport industry. An effective climate protection requires strategies and measures for reducing all greenhouses gas emissions, in particular carbon dioxide, and must take into account the economic, ecologic and social aspects. It seem simperative now to develop and manufacture environmentally friendly products and systems, to reduce consumption and use less resource, and to save energy and power. Today-sproducts could better serve these requirements taking into account the integration of a power management system into the electrical power system.This paper gives an overview of an approach ofpower management with load prioritization in modernaircraft. Load dimensioning and load management strategies on current civil aircraft will be presented and used as a basis for the proposed approach.

Keywords: Load management, power management, electrical load analysis, flight mission, power load profile.

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Authors: Pipat Lounglawan, Yutthapong Sornwongkaew, Wassana Lounglawan, Wisitiporn Suksombat

Abstract:

The experiment was then conducted to investigate the effect of cassava peel addition in the concentrate on the performance of lactating dairy cows. Twenty four Holstein Friesian crossbred (>87.5% Holstein Friesian) lactating dairy cows in mid lactation; averaging 12.2+2.1 kg of milk, 119+45 days in milk, 44.1+6.2 months old and 449+33 kg live weight, were stratified for milk yield, days in milk, age, stage of lactation and body weight, and then randomly allocated to three treatment groups. The first, second and third groups were fed concentrates containing the respective cassava peel, 0, 20 and 40%. All cows were fed ad libitum corn silage and freely access to clean water. Dry matter intake, 4%FCM, milk composition and body weight change were affected (P<0.05) by the third treatments (40%). The present study indicated that 20% cassava peel can be used in the concentrate for lactating dairy cows.

Keywords: Cassava peel, Energy evaluation, Milk production, Dairy cattle

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Authors: M. Hajduk-Stelmachowicz

Abstract:

This paper shows the results of empirical research. It presents experiences of Polish companies from the Podkarpackie voivodeship connected with implementing EMS according to the requirements of the ISO 14001 international standard. The incentives to introduce and certify organizational eco-innovation, which formal EMSs are treated as, are presented in this paper.

Keywords: Environmental Management System (EMS), ISO 14001, Podkarpackie voivodeship (Poland)

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Authors: K. Sreelakshmi, P. Ramakanthkumar

Abstract:

Predicting short term wind speed is essential in order to prevent systems in-action from the effects of strong winds. It also helps in using wind energy as an alternative source of energy, mainly for Electrical power generation. Wind speed prediction has applications in Military and civilian fields for air traffic control, rocket launch, ship navigation etc. The wind speed in near future depends on the values of other meteorological variables, such as atmospheric pressure, moisture content, humidity, rainfall etc. The values of these parameters are obtained from a nearest weather station and are used to train various forms of neural networks. The trained model of neural networks is validated using a similar set of data. The model is then used to predict the wind speed, using the same meteorological information. This paper reports an Artificial Neural Network model for short term wind speed prediction, which uses back propagation algorithm.

Keywords: Short term wind speed prediction, Neural networks, Back propagation.

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Authors: R. C. J. Mphahlele, K. Bolton, H. Kasaini

Abstract:

Empirical force fields and density functional theory (DFT) was used to study the binding energies and structures of methylamine on the surface of activated carbons (ACs). This is a first step in studying the adsorption of alkyl amines on the surface of functionalized ACs. The force fields used were Dreiding (DFF), Universal (UFF) and Compass (CFF) models. The generalized gradient approximation with Perdew Wang 91 (PW91) functional was used for DFT calculations. In addition to obtaining the aminecarboxylic acid adsorption energies, the results were used to establish reliability of the empirical models for these systems. CFF predicted a binding energy of -9.227 (kcal/mol) which agreed with PW91 at - 13.17 (kcal/mol), compared to DFF 0 (kcal/mol) and UFF -0.72 (kcal/mol). However, the CFF binding energies for the amine to ester and ketone disagreed with PW91 results. The structures obtained from all models agreed with PW91 results.

Keywords: Activated Carbons, Binding energy, DFT, Force fields.

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Authors: B. K. Gill, Himani Sharma, V. K. Rattan

Abstract:

Experimental data of refractive index, excess molar volume and viscosity of binary mixture of morpholine with cumene over the whole composition range at 298.15 K, 303.15 K, 308.15 K and normal atmospheric pressure have been measured. The experimental data were used to compute the density, deviation in molar refraction, deviation in viscosity and excess Gibbs free energy of activation as a function of composition. The experimental viscosity data have been correlated with empirical equations like Grunberg- Nissan, Herric correlation and three body McAllister’s equation. The excess thermodynamic properties were fitted to Redlich-Kister polynomial equation. The variation of these properties with composition and temperature of the binary mixtures are discussed in terms of intermolecular interactions.

Keywords: Cumene, excess Gibbs free energy, excess molar volume, morpholine.

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