Search results for: interconfessional agreement

Authors: Md Rashadul Islam, Mesbah U. Ahmed, Rafiqul A. Tarefder

Abstract:

This study evaluates the back calculation of stiffness of a pavement section on Interstate 40 (I-40)in New Mexico through numerical analysis. Falling Weight Deflectometer (FWD) test has been conducted on a section on I-40. Layer stiffness of the pavement has been backcalculated by a backcalculation software, ELMOD, using the FWD test data. Commercial finite element software, ABAQUS, has been used to develop the Finite Element Model (FEM) of this pavement section. Geometry and layer thickness are collected from field coring. Input parameters i.e. stiffnesses of different layers of the pavement are used as the backcalculated ones. Resulting surface deflections at different radial distances from the FEM analysis are compared with field FWD deflection values. It shows close agreement between the FEM and FWD outputs. Therefore, the FWD test method can be considered to be a reliable test procedure for evaluating the in situ stiffness of pavement material.

Keywords: Falling weight deflectometer test, Finite element model, Flexible pavement, moduli, surface deflection.

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Authors: Nahid Ghasemi, Morteza Sohrabi, Yasan Soleymani

Abstract:

The quantified residence time distribution (RTD) provides a numerical characterization of mixing in a reactor, thus allowing the process engineer to better understand mixing performance of the reactor.This paper discusses computational studies to investigate flow patterns in a two impinging streams cyclone reactor(TISCR) . Flow in the reactor was modeled with computational fluid dynamics (CFD). Utilizing the Eulerian- Lagrangian approach, implemented in FLUENT (V6.3.22), particle trajectories were obtained by solving the particle force balance equations. From simulation results obtained at different Δts, the mean residence time (tm) and the mean square deviation (σ2) were calculated. a good agreement can be observed between predicted and experimental data. Simulation results indicate that the behavior of complex reactor systems can be predicted using the CFD technique with minimum data requirement for validation.

Keywords: Impinging streams reactor, Residence timedistribution, CFD, Eulerian-Lagrangian approach

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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, SPME methods, polyacrylate, steady state.

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Authors: H. Sajjadi, M. Gorji, GH.R. Kefayati, D. D. Ganji, M. Shayan Nia

Abstract:

In this paper Lattice Boltzmann simulation of turbulent natural convection with large-eddy simulations (LES) in a square cavity which is filled by water has been investigated. The present results are validated by finds of other investigations which have been done with different numerical methods. Calculations were performed for high Rayleigh numbers of Ra=108 and 109. The results confirm that this method is in acceptable agreement with other verifications of such a flow. In this investigation is tried to present Large-eddy turbulence flow model by Lattice Boltzmann Method (LBM) with a clear and simple statement. Effects of increase in Rayleigh number are displayed on streamlines, isotherm counters and average Nusselt number. Result shows that the average Nusselt number enhances with growth of the Rayleigh numbers.

Keywords: Turbulent natural convection, Large Eddy Simulation, Lattice Boltzmann Method

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Authors: M. Vahabi, M. H. Akbari

Abstract:

In order to investigate a PROX microreactor performance, two-dimensional modeling of the reacting flow between two parallel plates is performed through a finite volume method using an improved SIMPLE algorithm. A three-step surface kinetics including hydrogen oxidation, carbon monoxide oxidation and water-gas shift reaction is applied for a Pt-Fe/γ-Al2O3 catalyst and operating temperatures of about 100ºC. Flow pattern, pressure field, temperature distribution, and mole fractions of species are found in the whole domain for all cases. Also, the required reactive length for removing carbon monoxide from about 2% to less than 10 ppm is found. Furthermore, effects of hydraulic diameter, wall temperature, and inlet mole fraction of air and water are investigated by considering carbon monoxide selectivity and conversion. It is found that air and water addition may improve the performance of the microreactor in carbon monoxide removal in such operating conditions; this is in agreement with the pervious published results.

Keywords: CFD, Fuel Processing, PROX, Reacting Flow, SIMPLE algorithm.

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Authors: S. M. H. Karimian, F. S. Salehi, H. Alisadeghi

Abstract:

A two-dimensional moving mesh algorithm is developed to simulate the general motion of two rotating bodies with relative translational motion. The grid includes a background grid and two sets of grids around the moving bodies. With this grid arrangement rotational and translational motions of two bodies are handled separately, with no complications. Inter-grid boundaries are determined based on their distances from two bodies. In this method, the overset concept is applied to hybrid grid, and flow variables are interpolated using a simple stencil. To evaluate this moving mesh algorithm unsteady Euler flow is solved for different cases using dual-time method of Jameson. Numerical results show excellent agreement with experimental data and other numerical results. To demonstrate the capability of present algorithm for accurate solution of flow fields around moving bodies, some benchmark problems have been defined in this paper.

Keywords: Moving mesh, Overset grid, Unsteady Euler, Relative motion.

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Authors: Anant Lal, M. Elangovan

Abstract:

A general purpose viscous flow solver Ansys CFX was used to solve the unsteady three-dimensional (3D) Reynolds Averaged Navier-Stokes Equation (RANSE) for simulating a 3D numerical viscous wave tank. A flap-type wave generator was incorporated in the computational domain to generate the desired incident waves. Authors have made effort to study the physical behaviors of Flap type wave maker with governing parameters. Dependency of the water fill depth, Time period of oscillations and amplitude of oscillations of flap were studied. Effort has been made to establish relations between parameters. A validation study was also carried out against CFD methodology with wave maker theory. It has been observed that CFD results are in good agreement with theoretical results. Beaches of different slopes were introduced to damp the wave, so that it should not cause any reflection from boundary. As a conclusion this methodology can simulate the experimental wave-maker for regular wave generation for different wave length and amplitudes.

Keywords: CFD, RANSE, Flap type, wave-maker, VOF, seakeeping, numerical method.

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Authors: Amin Eslami, Jafar Bolouri Bazaz

Abstract:

Under active stress conditions, a rigid cantilever retaining wall tends to rotate about a pivot point located within the embedded depth of the wall. For purely granular and cohesive soils, a methodology was previously reported called minimization of moment ratio to determine the location of the pivot point of rotation. The usage of this new methodology is to estimate the rotational stability safety factor. Moreover, the degree of improvement required in a backfill to get a desired safety factor can be estimated by the concept of the shear strength demand. In this article, the accuracy of this method for another type of cantilever walls called Contiguous Bored Pile (CBP) retaining wall is evaluated by using physical modeling technique. Based on observations, the results of moment ratio minimization method are in good agreement with the results of the carried out physical modeling.

Keywords: Cantilever Retaining Wall, Physical Modeling, Minimization of Moment Ratio Method, Pivot Point.

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Authors: M. S. Gaafar, S. Y. Marzouk, I. S. Mahmoud, S. Al-Zobaidi

Abstract:

Makishima and Mackenzie model was used to simulation of acoustic properties (longitudinal and shear ultrasonic wave velocities, elastic moduli theoretically for many tellurite and borate glasses. The model was proposed mainly depending on the values of the experimentally measured density, which are obtained before. In this search work, we are trying to obtain the values of densities of amorphous glasses (as the density depends on the geometry of the network structure of these glasses). In addition, the problem of simulating the slope of linear regression between the experimentally determined bulk modulus and the product of packing density and experimental Young's modulus, were solved in this search work. The results showed good agreement between the experimentally measured values of densities and both ultrasonic wave velocities, and those theoretically determined.

Keywords: Glasses, ultrasonic wave velocities, elastic moduli, Makishima and Mackenzie model.

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Authors: Siyao Zhu, Yifang Xu

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After natural and man-made disasters, robots can bypass the danger, expedite the search, and acquire unprecedented situational awareness to design rescue plans. Brain-computer interface is a promising option to overcome the limitations of tedious manual control and operation of robots in the urgent search-and-rescue tasks. This study aims to test the feasibility of using electroencephalography (EEG) signals to decode human intentions and detect the level of consensus on robot-provided information. EEG signals were classified using machine-learning and deep-learning methods to discriminate search intentions and agreement perceptions. The results show that the average classification accuracy for intention recognition and consensus assessment is 67% and 72%, respectively, proving the potential of incorporating recognizable users’ bioelectrical responses into advanced robot-assisted systems for emergency response.

Keywords: Consensus assessment, electroencephalogram, EEG, emergency response, human-robot collaboration, intention recognition, search and rescue.

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Authors: A. Farshidianfar, P. Oliazadeh

Abstract:

In this paper the vibration behaviors of a structure equipped with a tuned liquid column damper (TLCD) under a harmonic type of earthquake loading are studied. However, due to inherent nonlinear liquid damping, it is no doubt that a great deal of computational effort is required to search the optimum parameters of the TLCD, numerically. Therefore by linearization the equation of motion of the single degree of freedom structure equipped with the TLCD, the closed form solutions of the TLCD-structure system are derived. To find the reliability of the analytical method, the results have been compared with other researcher and have good agreement. Further, the effects of optimal design parameters such as length ratio and mass ratio on the performance of the TLCD for controlling the responses of a structure are investigated by using the harmonic type of earthquake excitation. Finally, the Citicorp Center which has a very flexible structure is used as an example to illustrate the design procedure for the TLCD under the earthquake excitation.

Keywords: Closed form solution, Earthquake excitation, TLCD.

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Authors: Amit Kohli, Aashim Wadhwa, Tapan Virmani, Ujjwal Jain

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The objective of present work is to stimulate the machining of material by electrical discharge machining (EDM) to give effect of input parameters like discharge current (Ip), pulse on time (Ton), pulse off time (Toff) which can bring about changes in the output parameter, i.e. material removal rate. Experimental data was gathered from die sinking EDM process using copper electrode and Medium Carbon Steel (AISI 1040) as work-piece. The rules of membership function (MF) and the degree of closeness to the optimum value of the MMR are within the upper and lower range of the process parameters. It was found that proposed fuzzy model is in close agreement with the experimental results. By Intelligent, model based design and control of EDM process parameters in this study will help to enable dramatically decreased product and process development cycle times.

Keywords: Electrical discharge Machining (EDM), Fuzzy Logic, Material removal rate (MRR), Membership functions (MF).

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Authors: N. K. Sharma, J. Nayak, D. K. Sehgal, R. K. Pandey

Abstract:

Bone material is treated as heterogeneous and hierarchical in nature therefore appropriate size of bone specimen is required to analyze its tensile properties at a particular hierarchical level. Tensile properties of cortical bone are important to investigate the effect of drug treatment, disease and aging as well as for development of computational and analytical models. In the present study tensile properties of buffalo as well as goat femoral and tibiae cortical bone are analyzed using sub-size tensile specimens. Femoral cortical bone was found to be stronger in tension as compared to the tibiae cortical bone and the tensile properties obtained using sub-size specimens show close resemblance with the tensile properties of full-size cortical specimens. A two dimensional finite element (FE) modal was also applied to simulate the tensile behavior of sub-size specimens. Good agreement between experimental and FE model was obtained for sub-size tensile specimens of cortical bone.

Keywords: Cortical bone, sub-size specimen, full size specimen, finite element modeling.

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Authors: Vasana M. Don, Eldad J. Avital, Fariborz Motallebi

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Supersonic open and closed cavity flows are investigated experimentally and computationally. Free stream Mach number of two is set. Schlieren imaging is used to visualise the flow behaviour showing stark differences between open and closed. Computational Fluid Dynamics (CFD) is used to simulate open cavity of flow with aspect ratio of 4. A rear wall treatment is implemented in order to pursue a simple passive control approach. Good qualitative agreement is achieved between the experimental flow visualisation and the CFD in terms of the expansion-shock waves system. The cavity oscillations are shown to be dominated by the first and third Rossister modes combining to high fluctuations of non-linear nature above the cavity rear edge. A simple rear wall treatment in terms of a hole shows mixed effect on the flow oscillations, RMS contours, and time history density fluctuations are given and analysed.

Keywords: Supersonic, Schlieren, open-cavity, flow simulation, passive control.

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Authors: Ujjal K Ghosh, Ling Teen

Abstract:

Pervaporation has the potential to be an alternative to the other traditional separation processes such as distillation, adsorption, reverse osmosis and extraction. This study investigates the separation of phenol from water using a polyurethane membrane by pervaporation by applying the modified Maxwell-Stephen model. The modified Maxwell-Stefan model takes into account the non-ideal multi-component solubility effect, nonideal diffusivity of all permeating components, concentration dependent density of the membrane and diffusion coupling to predict various fluxes. Four cases has been developed to investigate the process parameters effects on the flux and weight fraction of phenol in the permeate values namely feed concentration, membrane thickness, operating temperature and operating downstream pressure. The model could describe semi-quantitatively the performance of the pervaporation membrane for the given system as a very good agreement between the observed and theoretical fluxes was observed.

Keywords: Pervaporation, Phenol, Polyurethane, Modified Maxwell-Stefan equation, Solution Diffusion

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Authors: T. Chammem, H. Mhiri, O. Vauquelin

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The present study was provided to examine the vortical structures generated by two inclined impinging jets with experimental and numerical investigations. The jets are issuing with a pitch angle α=40° into a confined quiescent fluid. The experimental investigation on flow patterns was visualized by using olive particles injected into the jets illuminated by Nd:Yag laser light to reveal the finer details of the confined jets interaction. It was observed that two counter-rotating vortex pairs (CVPs) were generated in the near region. A numerical investigation was also performed. First, the numerical results were validates against the experimental results and then the numerical model was used to study the effect of section ratio on the evolution of the CVPs. Our results show promising agreement with experimental data, and indicate that our model has the potential to produce useful and accurate data regarding the evolution of CVPs.

Keywords: Inclined impinging jets, counter-rotating vortex pair, CFD, experimental investigation, section ratio.

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Authors: Maha BenHamad, Ali Snoussi, Ammar Ben Brahim

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A steady-state analysis of triple-effect thermal vapor compressor desalination unit was performed. A mathematical model based on mass, salinity and energy balances is developed. The purpose of this paper is to develop a connection between process simulator and process optimizer in order to study the influence of several operating variables on the performance and the produced water cost of the unit. A MATLAB program is used to solve the model equations, and Aspen HYSYS is used to model the plant. The model validity is examined against a commercial plant and showed a good agreement between industrial data and simulations results. Results show that the pressures of the last effect and the compressed vapor have an important influence on the produced cost, and the increase of the difference temperature in the condenser decreases the specific heat area about 22%.

Keywords: Steady-state, triple effect, thermal vapor compressor, MATLAB, Aspen HYSYS.

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Authors: E. Elgendy

Abstract:

There are several ways of improving the performance of a vapor compression refrigeration cycle. Use of an ejector as expansion device is one of the alternative ways. The present paper aims at evaluate the performance improvement of a vapor compression refrigeration cycle under a wide range of operating conditions. A numerical model is developed and a parametric study of important parameters such as condensation (30-50°C) and evaporation temperatures (-20-5°C), nozzle and diffuser efficiencies (0.75-0.95), subcooling and superheating degrees (0-15K) are investigated. The model verification gives a good agreement with the literature data. The simulation results revealed that condensation temperature has the highest effect (129%) on the performance improvement ratio while superheating has the lowest one (6.2%). Among ejector efficiencies, the diffuser efficiency has a significant effect on the COP of ejector expansion refrigeration cycle. The COP improvement percentage decreases from 10.9% to 4.6% as subcooling degrees increases by 15K.

Keywords: Numerical modeling, R134a, Two phase ejector, Vapor compression refrigeration system.

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Authors: M. S. M. Yusof, R. Ramli, S. K. C. Soh, N. Ismail, N. Ngah

Abstract:

This study presents the synthesis of a series of methoxybenzoylthiourea amino acid derivatives. The compounds were obtained from the reactions between 2/3/4-methoxybenzoyl isothiocyanate with threonine. All of the compounds were characterized via mass spectrometry, ¹H and ¹³C NMR spectrometry, UV-Vis spectrophotometer and FT-IR spectroscopy. Mass spectra for all of the compounds showed the presence of molecular ion [M]⁺ peaks at m/z 312, which are in agreement to the calculated molecular weight. For ¹H NMR spectra, the presence of OCH₃, C=S-NH and C=O-NH protons were observed within range of δ_H 3.8-4.0 ppm, 11.1-11.5 ppm and 10.0-11.5 ppm, respectively. ¹³C NMR spectra in all compounds displayed the presence of OCH₃, C=O-NH, C=O-OH and C=S carbon resonances within range of δ_C 55.0-57.0 ppm, 165.0-168.0 ppm, 170.0-171.0 ppm and 180.0-182.0 ppm, respectively. In UV spectra, two absorption bands have been observed and both were assigned to the n-π* and π-π* transitions. Six vibrational modes of v(N-H), v(O-H), v(C=O-OH), v(C=O-NH), v(C=C) aromatic and v(C=S) appeared in the FT-IR spectra within the range of 3241-3467 cm^-1, 2976-3302 cm^-1, 1720-1768 cm^-1, 1655-1672 cm^-1, 1519-1525 cm^-1 and 754-763 cm^-1, respectively. The antibacterial activity for all of the compounds was screened against Staphylococcus aureus, Staphylococcus epidermidis, Salmonella typhimurium and Escherichia coli. However, no activity was observed.

Keywords: Methoxybenzoyl isothiocyanate, amino acid, threonine, antibacterial.

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Authors: J.Yojina, W. Ngamsaad, N. Nuttavut, D.Triampo, Y. Lenbury, W. Triampo, P. Kanthang, S.Sriyab

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The dynamics of Min proteins plays a center role in accurate cell division. Although the nucleoids may presumably play an important role in prokaryotic cell division, there is a lack of models to account for its participation. In this work, we apply the lattice Boltzmann method to investigate protein oscillation based on a mesoscopic model that takes into account the nucleoid-s role. We found that our numerical results are in reasonably good agreement with the previous experimental results On comparing with the other computational models without the presence of nucleoids, the highlight of our finding is that the local densities of MinD and MinE on the cytoplasmic membrane increases, especially along the cell width, when the size of the obstacle increases, leading to a more distinct cap-like structure at the poles. This feature indicated the realistic pattern and reflected the combination of Min protein dynamics and nucleoid-s role.

Keywords: lattice Boltzmann method, cell division, Minproteins oscillation, nucleoid

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Authors: Syukri Himran, Rustan Taraka, Anto Duma

Abstract:

The aim of the study is to improve the understanding of latent and sensible thermal energy storage within a paraffin wax media by an array of cylindrical tubes arranged both in in-line and staggered layouts. An analytical and experimental study is carried out in a horizontal shell-and-tube type system during melting process. Pertamina paraffin-wax was used as a phase change material (PCM), while the tubes are embedded in the PCM. From analytical study we can obtain the useful information in designing a thermal energy storage such as: the motion of interface, amount of material melted at any time in the process, and the heat storage characteristic during melting. The use of staggered tubes is proposed compared to in-line layout in a heat exchanger as thermal storage. The experimental study is used to verify the validity of the analytical predictions. From the comparisons, the analytical and experimental data are in a good agreement.

Keywords: Latent, sensible, paraffin-wax, thermal energy storage, conduction, natural convection.

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Authors: Masato Nishi, Tetsushi Kaburagi, Masashi Kurose, Tei Hirashima, Tetsusei Kurasiki

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The process of thermoforming a carbon fiber reinforced thermoplastic (CFRTP) has increased its presence in the automotive industry for its wide applicability to the mass production car. A non-isothermal forming for CFRTP can shorten its cycle time to less than 1 minute. In this paper, the textile reinforcement FE model which the authors proposed in a previous work is extended to the CFRTP model for non-isothermal forming simulation. The effect of thermoplastic is given by adding shell elements which consider thermal effect to the textile reinforcement model. By applying Reuss model to the stress calculation of thermoplastic, the proposed model can accurately predict in-plane shear behavior, which is the key deformation mode during forming, in the range of the process temperature. Using the proposed model, thermoforming simulation was conducted and the results are in good agreement with the experimental results.

Keywords: Carbon fiber reinforced thermoplastic (CFRTP), Finite element analysis (FEA), Pre-impregnated textile composite, Non-isothermal forming.

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Authors: Parisa Ahmadi Oliaei, Seyed Abolhassan Naeini

Abstract:

The knowledge of soil–reinforcement interaction parameters is particularly important in the design of reinforced soil structures. The pull-out test is one of the most widely used tests in this regard. The results of tensile tests may be very sensitive to boundary conditions, and more research is needed for a better understanding of the pull-out response of reinforcement, so numerical analysis using the finite element method can be a useful tool for the understanding of the pull-out response of soil-geogrid interaction. The main objective of the present study is to compare the numerical and experimental results of a pull-out test on geogrid-reinforced sandy soils interactions. Plaxis 2D finite element software is used for simulation. In the present study, the pull-out test modeling has been done on sandy soil. The effect of geogrid hardness was also investigated by considering two different types of geogrids. The numerical results curve had a good agreement with the pull-out laboratory results.

Keywords: Plaxis, pull-out test, sand, soil-geogrid interaction.

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Authors: J. Dumrongsak, A. M. Savill

Abstract:

Non-premixed turbulent combustion Computational Fluid Dynamics (CFD) has been carried out in a simplified methanefuelled coaxial jet combustor employing Large Eddy Simulation (LES). The objective of this study is to evaluate the performance of LES in modelling non-premixed combustion using a commercial software, FLUENT, and investigate the effects of the grid density and chemistry models employed on the accuracy of the simulation results. A comparison has also been made between LES and Reynolds Averaged Navier-Stokes (RANS) predictions. For LES grid sensitivity test, 2.3 and 6.2 million cell grids are employed with the equilibrium model. The chemistry model sensitivity analysis is achieved by comparing the simulation results from the equilibrium chemistry and steady flamelet models. The predictions of the mixture fraction, axial velocity, species mass fraction and temperature by LES are in good agreement with the experimental data. The LES results are similar for the two chemistry models but influenced considerably by the grid resolution in the inner flame and near-wall regions.

Keywords: Coaxial jet, reacting LES, non-premixed combustion, turbulent flow.

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Authors: M.R. Mustafa, M.H. Isa, R.B. Rezaur

Abstract:

Prediction of highly non linear behavior of suspended sediment flow in rivers has prime importance in the field of water resources engineering. In this study the predictive performance of two Artificial Neural Networks (ANNs) namely, the Radial Basis Function (RBF) Network and the Multi Layer Feed Forward (MLFF) Network have been compared. Time series data of daily suspended sediment discharge and water discharge at Pari River was used for training and testing the networks. A number of statistical parameters i.e. root mean square error (RMSE), mean absolute error (MAE), coefficient of efficiency (CE) and coefficient of determination (R2) were used for performance evaluation of the models. Both the models produced satisfactory results and showed a good agreement between the predicted and observed data. The RBF network model provided slightly better results than the MLFF network model in predicting suspended sediment discharge.

Keywords: ANN, discharge, modeling, prediction, suspendedsediment,

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Authors: Moses F. Oduori, Enoch K. Musyoka, Thomas O. Mbuya

Abstract:

The selection of materials is an essential task in mechanical design processes. This paper sets out to demonstrate the application of analytical decision making during mechanical design and, particularly, in selecting a suitable material for a given application. Equations for the mechanical design of a manual winch rope drum are used to derive quantitative material performance indicators, which are then used in a multiple attribute decision making (MADM) model to rank the candidate materials. Thus, the processing of mechanical design considerations and material properties data into information that is suitable for use in a quantitative materials selection process is demonstrated for the case of a rope drum design. Moreover, Microsoft Excel^®, a commonly available computer package, is used in the selection process. The results of the materials selection process are in agreement with current industry practice in rope drum design. The procedure that is demonstrated here should be adaptable to other design situations in which a need arises for the selection of engineering materials, and other engineering entities.

Keywords: Design Decisions, Materials Selection, Mechanical Design, Rope Drum Design.

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Authors: Gülnihal Meral

Abstract:

In this study, the density dependent nonlinear reactiondiffusion equation, which arises in the insect dispersal models, is solved using the combined application of differential quadrature method(DQM) and implicit Euler method. The polynomial based DQM is used to discretize the spatial derivatives of the problem. The resulting time-dependent nonlinear system of ordinary differential equations(ODE-s) is solved by using implicit Euler method. The computations are carried out for a Cauchy problem defined by a onedimensional density dependent nonlinear reaction-diffusion equation which has an exact solution. The DQM solution is found to be in a very good agreement with the exact solution in terms of maximum absolute error. The DQM solution exhibits superior accuracy at large time levels tending to steady-state. Furthermore, using an implicit method in the solution procedure leads to stable solutions and larger time steps could be used.

Keywords: Density Dependent Nonlinear Reaction-Diffusion Equation, Differential Quadrature Method, Implicit Euler Method.

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Authors: Setareh Shekarsaraei, Marjan Moridi, Nasser L. Hadipour

Abstract:

In this study, nuclear magnetic resonance spectroscopy and nuclear quadrupole resonance spectroscopy parameters of 14N (Nitrogen in imidazole ring) in N–H…O hydrogen bonding for Histidine hydrochloride monohydrate were calculated via density functional theory. We considered a five-molecule model system of Histidine hydrochloride monohydrate. Also we examined the trends of environmental effect on hydrogen bonds as well as cooperativity. The functional used in this research is M06-2X which is a good functional and the obtained results has shown good agreement with experimental data. This functional was applied to calculate the NMR and NQR parameters. Some correlations among NBO parameters, NMR and NQR parameters have been studied which have shown the existence of strong correlations among them. Furthermore, the geometry optimization has been performed using M062X/6-31++G(d,p) method. In addition, in order to study cooperativity and changes in structural parameters, along with increase in cluster size, natural bond orbitals have been employed.

Keywords: Hydrogen bonding, Density Functional Theory (DFT), Natural bond Orbitals (NBO), cooperativity effects.

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Authors: M. Michael Gromiha, Kiyonobu Yokota, Kazuhiko Fukui

Abstract:

We have developed an energy based approach for identifying the binding sites and important residues for binding in protein-protein complexes. We found that the residues and residuepairs with charged and aromatic side chains are important for binding. These residues influence to form cation-¤Ç, electrostatic and aromatic interactions. Our observation has been verified with the experimental binding specificity of protein-protein complexes and found good agreement with experiments. The analysis on surrounding hydrophobicity reveals that the binding residues are less hydrophobic than non-binding sites, which suggests that the hydrophobic core are important for folding and stability whereas the surface seeking residues play a critical role in binding. Further, the propensity of residues in the binding sites of receptors and ligands, number of medium and long-range contacts, and influence of neighboring residues will be discussed.

Keywords: Protein-protein interactions, energy based approach;binding sites, propensity, long-range contacts, hydrophobicity

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

Abstract:

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.

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