Search results for: microscopic simulation

Authors: L. O. Luengas, E. V. Morales, L. F. G. De Souza, I. S. Bott

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Duplex Stainless Steels are well known for its good mechanical properties, and corrosion resistance. However, when submitted to heating, these features can be lost since the good properties are strongly dependent on the austenite-ferrite phase ratio which has to be approximately 1:1 to keep the phase balance. In a welded joint, the transformation kinetics at the heat affected zone (HAZ) is a function of the cooling rates applied which in turn are dependent on the heat input. The HAZ is usually ferritized at these temperatures, and it has been argued that small variations of the chemical composition can play a role in the solid state transformation sequence of ferrite to austenite during cooling. The δ → γ transformation has been reported to be massive and diffusionless due to the fast cooling rate, but it is also considered a diffusion controlled transformation. The aim of this work is to evaluate the effect of different heat inputs on the HAZ of two duplex stainless steels UNS S32304 and S32750, obtained by physical simulation.

Keywords: duplex stainless steels, HAZ, microstructural characterization, physical simulation

Procedia PDF Downloads 277

Authors: Fatma Keskin Arabul, Ibrahim Senol, Ahmet Yigit Arabul, Ali Rifat Boynuegri

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On account of the concern of the fossil fuel is depleting and its negative effects on the environment, interest in alternative energy sources is increasing day by day. However, considering the importance of transportation in human life, instead of oil and its derivatives fueled vehicles with internal combustion engines, electric vehicles which are sensitive to the environment and working with electrical energy has begun to develop. In this study, simulation was carried out for providing energy management and recovering regenerative braking in fuel cell-battery hybrid electric vehicle. The main power supply of the vehicle is fuel cell on the other hand not only instantaneous power is supplied by the battery but also the energy generated due to regenerative breaking is stored in the battery. Obtained results of the simulation is analyzed and discussed.

Keywords: electric vehicles, fuel cell, battery, regenerative braking, energy management

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Authors: Sungho Kim, Dae Shik Kim, Jong Min Lee

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Fluid catalytic cracking (FCC) process is one of the most important process in modern refinery industry. This paper focuses on the fluid catalytic cracking (FCC) process. As the FCC process is difficult to model well, due to its non linearities and various interactions between its process variables, rigorous process modeling of whole FCC plant is demanded for control and plant-wide optimization of the plant. In this study, a process design for the FCC plant includes riser reactor, main fractionator, and gas processing unit was developed. A reactor model was described based on four-lumped kinetic scheme. Main fractionator, gas processing unit and other process units are designed to simulate real plant data, using a process flow sheet simulator, Aspen PLUS. The custom reactor model was integrated with the process flow sheet simulator to develop an integrated process model.

Keywords: fluid catalytic cracking, simulation, plant data, process design

Procedia PDF Downloads 530

Authors: K. Yahia, A. Titaouine, A. Ghoggal, S. E. Zouzou, F. Benchabane

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This paper deals with the problem of stator faults diagnosis in induction motors. Using the discrete wavelet transform (DWT) for the current Park’s vector modulus (CPVM) analysis, the inter-turn short-circuit faults diagnosis can be achieved. This method is based on the decomposition of the CPVM signal, where wavelet approximation and detail coefficients of this signal have been extracted. The energy evaluation of a known bandwidth detail permits to define a fault severity factor (FSF). This method has been tested through the simulation of an induction motor using a mathematical model based on the winding-function approach. Simulation, as well as experimental, results show the effectiveness of the used method.

Keywords: Induction Motors (IMs), inter-turn short-circuits diagnosis, Discrete Wavelet Transform (DWT), Current Park’s Vector Modulus (CPVM)

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Authors: Tahir Saleem, Mohammad Usman, Nadeem Khan

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GPS signals are used for navigation and positioning purposes by a diverse set of users. However, this project intends to utilize the reflected GPS L5 signals for location of target in a region of interest by generating an image that highlights the positions of targets in the area of interest. The principle of bi-static radar is used to detect the targets or any movement or changes. The idea is confirmed by the results obtained during MATLAB simulations. A matched filter based technique is employed in the signal processing to improve the system resolution. The simulation is carried out under different conditions with moving receiver and targets. Noise and attenuation is also induced and atmospheric conditions that affect the direct and reflected GPS signals have been simulated to generate a more practical scenario. A realistic GPS L5 signal has been simulated, the simulation results verify that the detection and imaging of targets is possible by employing reflected GPS using L5 signals and matched filter processing technique with acceptable spatial resolution.

Keywords: GPS, L5 Signal, SAR, spatial resolution

Procedia PDF Downloads 534

Authors: M. Kouhirostamkolaei, M. Kouhirostami, M. Sam, J. Woo, A. T. Asutosh, J. Li, C. Kibert

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Construction is one of the most energy consumed activities in the urban environment that results in a significant amount of greenhouse gas emissions around the world. Thus, the impact of the construction industry on global warming is undeniable. Thus, reducing building energy consumption and mitigating carbon production can slow the rate of global warming. The purpose of this study is to determine the amount of energy consumption and carbon dioxide production during the operation phase and the impact of using new shells on energy saving and carbon footprint. Therefore, a residential building with a re-enforced concrete structure is selected in Babolsar, Iran. DesignBuilder software has been used for one year of building operation to calculate the amount of carbon dioxide production and energy consumption in the operation phase of the building. The primary results show the building use 61750 kWh of energy each year. Computer simulation analyzes the effect of changing building shells -using XPS polystyrene and new electrochromic windows- as well as changing the type of lighting on energy consumption reduction and subsequent carbon dioxide production. The results show that the amount of energy and carbon production during building operation has been reduced by approximately 70% by applying the proposed changes. The changes reduce CO₂e to 11345 kg CO₂/yr. The result of this study helps designers and engineers to consider material selection’s process as one of the most important stages of design for improving energy performance of buildings.

Keywords: construction materials, green construction, energy simulation, carbon footprint, energy saving, concrete structure, designbuilder

Procedia PDF Downloads 198

Authors: Li-hsing Shih, Wei-Jen Hsu

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Recently, the sale of electrical vehicles (EVs) has increased dramatically due to maturing technology development and decreasing cost. Governments of many countries have made regulations and policies in favor of EVs due to their long-term commitment to net zero carbon emissions. However, due to uncertain factors such as the future price of EVs, forecasting the future market share of EVs is a challenging subject for both the auto industry and local government. This study tries to forecast the market share of EVs using conjoint models and Monte Carlo simulation. The research is conducted in three phases. (1) A conjoint model is established to represent the customer preference structure on purchasing vehicles while five product attributes of both EV and internal combustion engine vehicles (ICEV) are selected. A questionnaire survey is conducted to collect responses from Taiwanese consumers and estimate the part-worth utility functions of all respondents. The resulting part-worth utility functions can be used to estimate the market share, assuming each respondent will purchase the product with the highest total utility. For example, attribute values of an ICEV and a competing EV are given respectively, two total utilities of the two vehicles of a respondent are calculated and then knowing his/her choice. Once the choices of all respondents are known, an estimate of market share can be obtained. (2) Among the attributes, future price is the key attribute that dominates consumers’ choice. This study adopts the assumption of a learning curve to predict the future price of EVs. Based on the learning curve method and past price data of EVs, a regression model is established and the probability distribution function of the price of EVs in 2030 is obtained. (3) Since the future price is a random variable from the results of phase 2, a Monte Carlo simulation is then conducted to simulate the choices of all respondents by using their part-worth utility functions. For instance, using one thousand generated future prices of an EV together with other forecasted attribute values of the EV and an ICEV, one thousand market shares can be obtained with a Monte Carlo simulation. The resulting probability distribution of the market share of EVs provides more information than a fixed number forecast, reflecting the uncertain nature of the future development of EVs. The research results can help the auto industry and local government make more appropriate decisions and future action plans.

Keywords: conjoint model, electrical vehicle, learning curve, Monte Carlo simulation

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Authors: Praveen Kumar, R. Uma, R. P. Sharma

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This study investigates the generation of turbulence in a deep-fluid environment using a damped 1D-modified nonlinear Schrödinger equation model. The well-known damped modified nonlinear Schrödinger equation (d-MNLS) is solved using numerical methods. Artificial damping is added to the MNLS equation, and turbulence generation is investigated through a numerical simulation. The numerical simulation employs a finite difference method for temporal evolution and a pseudo-spectral approach to characterize spatial patterns. The results reveal a recurring periodic pattern in both space and time when the nonlinear Schrödinger equation is considered. Additionally, the study shows that the modified nonlinear Schrödinger equation disrupts the localization of structure and the recurrence of the Fermi-Pasta-Ulam (FPU) phenomenon. The energy spectrum exhibits a power-law behavior, closely following Kolmogorov's spectra steeper than k⁻⁵/³ in the inertial sub-range.

Keywords: water waves, modulation instability, hydrodynamics, nonlinear Schrödinger's equation

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Authors: S. Sangaroon, W. Ratanatongchai, S. Khaweerat, R. Picha, J. Channuie

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The prompt gamma-ray neutron activation analysis system (PGNAA) has been constructed and installed at a 6 inch diameter neutron beam port of the Thai Research Reactor-1/ Modification 1 (TRR-1/M1) since 1989. It was designed for the reactor operating power at 1.2 MW. The purpose of the system is for an elemental and isotopic analytical. In 2016, the PGNAA facility will be developed to reduce the leakage and background of neutrons and gamma radiation at the sample and detector position. In this work, the designed condition of these facilities is carried out based on the Monte Carlo method using MCNP5 computer code. The conditions with different modification materials, thicknesses and structure of the PGNAA facility, including gamma collimator and radiation shields of the detector, are simulated, and then the optimal structure parameters with a significantly improved performance of the facility are obtained.

Keywords: MCNP simulation, PGNAA, Thai research reactor (TRR-1/M1), radiation shielding

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Authors: Seok Min Choi, Minho Bang, Seuong Yun Kim, Hyungmin Lee, Won-Gu Joo, Hyung Hee Cho

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The matrix cooling channel was used for gas turbine blade cooling passage. The matrix cooling structure is useful for the structure stability however the cooling performance of internal cooling channel was not enough for cooling. Therefore, we designed the rib configurations in the matrix cooling channel to enhance the cooling performance. The numerical simulation was conducted to analyze cooling performance of rib configured matrix cooling channel. Three different rib configurations were used which are vertical rib, angled rib and c-type rib. Three configurations were adopted in two positions of matrix cooling channel which is one fourth and three fourth of channel. The result shows that downstream rib has much higher cooling performance than upstream rib. Furthermore, the angled rib in the channel has much higher cooling performance than vertical rib. This is because; the angled rib improves the swirl effect of matrix cooling channel more effectively. The friction factor was increased with the installation of rib. However, the thermal performance was increased with the installation of rib in the matrix cooling channel.

Keywords: matrix cooling, rib, heat transfer, gas turbine

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Authors: N. Webb, A. Buchanan

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Digital and virtual heritage is often associated with the recreation of lost artefacts and architecture; however, we can also investigate works that were not completed, using digital tools and techniques. Here we explore physical evidence of a fourteenth-century Gothic vault located in the north transept of St Mary’s church in Nantwich, Cheshire, using existing springer stones that are built into the walls as a starting point. Digital surveying tools are used to document the architecture, followed by an analysis process to hypothesise and simulate possible design solutions, had the vault been completed. A number of options, both two-dimensionally and three-dimensionally, are discussed based on comparison with examples of other contemporary vaults, thus adding another specimen to the corpus of vault designs. Dissemination methods such as digital models and 3D prints are also explored as possible resources for demonstrating what the finished vault might have looked like for heritage interpretation and other purposes.

Keywords: digital simulation, heritage interpretation, medieval vaults, virtual heritage, 3d scanning

Procedia PDF Downloads 344

Authors: Eunsu Jang, Kang Park

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In developing an armored ground combat vehicle (AGCV), it is a very important step to analyze the vulnerability (or the survivability) of the AGCV against enemy’s attack. In the vulnerability analysis, the penetration equations are usually used to get the penetration depth and check whether a bullet can penetrate the armor of the AGCV, which causes the damage of internal components or crews. The penetration equations are derived from penetration experiments which require long time and great efforts. However, they usually hold only for the specific material of the target and the specific type of the bullet used in experiments. Thus, penetration simulation using ANSYS can be another option to calculate penetration depth. However, it is very important to model the targets and select the input parameters in order to get an accurate penetration depth. This paper performed a sensitivity analysis of input parameters of ANSYS on the accuracy of the calculated penetration depth. Two conflicting objectives need to be achieved in adopting ANSYS in penetration analysis: maximizing the accuracy of calculation and minimizing the calculation time. To maximize the calculation accuracy, the sensitivity analysis of the input parameters for ANSYS was performed and calculated the RMS error with the experimental data. The input parameters include mesh size, boundary condition, material properties, target diameter are tested and selected to minimize the error between the calculated result from simulation and the experiment data from the papers on the penetration equation. To minimize the calculation time, the parameter values obtained from accuracy analysis are adjusted to get optimized overall performance. As result of analysis, the followings were found: 1) As the mesh size gradually decreases from 0.9 mm to 0.5 mm, both the penetration depth and calculation time increase. 2) As diameters of the target decrease from 250mm to 60 mm, both the penetration depth and calculation time decrease. 3) As the yield stress which is one of the material property of the target decreases, the penetration depth increases. 4) The boundary condition with the fixed side surface of the target gives more penetration depth than that with the fixed side and rear surfaces. By using above finding, the input parameters can be tuned to minimize the error between simulation and experiments. By using simulation tool, ANSYS, with delicately tuned input parameters, penetration analysis can be done on computer without actual experiments. The data of penetration experiments are usually hard to get because of security reasons and only published papers provide them in the limited target material. The next step of this research is to generalize this approach to anticipate the penetration depth by interpolating the known penetration experiments. This result may not be accurate enough to be used to replace the penetration experiments, but those simulations can be used in the early stage of the design process of AGCV in modelling and simulation stage.

Keywords: ANSYS, input parameters, penetration depth, sensitivity analysis

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Authors: L. Giraudet, O. Simonetti, G. de Tournadre, N. Dumelié, B. Clarenc, F. Reisdorffer

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In this paper we intend to give a comprehensive view of the saturation misbehavior of thin film transistors (TFTs) based on disordered semiconductors, such as most organic TFTs, and its link to the field activation of the mobility. Experimental evidence of the field activation of the mobility is given for disordered semiconductor based TFTs, when reducing the gate length. Saturation misbehavior is observed simultaneously. Advanced transport models have been implemented in a quasi-2D numerical TFT simulation software. From the numerical simulations it is clearly established that field activation of the mobility alone cannot explain the saturation misbehavior. Evidence is given that high longitudinal field gradient at the drain end of the channel is responsible for an excess charge accumulation, preventing saturation. The two combined effects allow reproducing the experimental output characteristics of short channel TFTs, with S-shaped characteristics and saturation failure.

Keywords: mobility field activation, numerical simulation, OTFT, saturation failure

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Authors: Krunal Thakar

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Wire ropes combine high tensile strength and flexibility as compared to other general steel products. They are used in various application areas such as cranes, mining, elevators, bridges, cable cars, etc. The earliest reported use of wire ropes was for mining hoist application in 1830s. Over the period, there have been substantial advancement in the design of wire ropes for various application areas. Under operational conditions, wire ropes are subjected to varying tensile loads and bending loads resulting in material wear and eventual structural failure due to fretting fatigue. The conventional inspection methods to determine wire failure is only limited to outer wires of rope. However, till date, there is no effective mathematical model to examine the inter wire contact forces and wear characteristics. The scope of this paper is to present a computational simulation technique to evaluate inter wire contact forces and wear, which are in many cases responsible for rope failure. Two different type of ropes, IWRC-6xFi(29) and U3xSeS(48) were taken for structural strength evaluation and wear prediction. Both ropes have a double helix twisted wire profile as per JIS standards and are mainly used in cranes. CAD models of both ropes were developed in general purpose design software using in house developed formulation to generate double helix profile. Numerical simulation was done under two different load cases (a) Axial Tension and (b) Bending over Sheave. Different parameters such as stresses, contact forces, wear depth, load-elongation, etc., were investigated and compared between both ropes. Numerical simulation method facilitates the detailed investigation of inter wire contact and wear characteristics. In addition, various selection parameters like sheave diameter, rope diameter, helix angle, swaging, maximum load carrying capacity, etc., can be quickly analyzed.

Keywords: steel wire ropes, numerical simulation, material wear, structural strength, axial tension, bending over sheave

Procedia PDF Downloads 152

Authors: K. Yahia, M. Sahraoui, A. Guettaf

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This paper deals with the problem of stator faults diagnosis in induction motors. Using the discrete wavelet transform (DWT) for the current Park’s vector modulus (CPVM) analysis, the inter-turn short-circuit faults diagnosis can be achieved. This method is based on the decomposition of the CPVM signal, where wavelet approximation and detail coefficients of this signal have been extracted. The energy evaluation of a known bandwidth detail permits to define a fault severity factor (FSF). This method has been tested through the simulation of an induction motor using a mathematical model based on the winding-function approach. Simulation, as well as experimental results, show the effectiveness of the used method.

Keywords: induction motors (IMs), inter-turn short-circuits diagnosis, discrete wavelet transform (DWT), Current Park’s Vector Modulus (CPVM)

Procedia PDF Downloads 457

Authors: Saeed Chamehsara, Seyed Mostafa Mirsalim, Mehdi Tajdari

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In this study, the effect of fuel injection discharge curve and injection pressure simultaneously for upgrading power of heavy duty diesel engine by simulation of combustion process in AVL-Fire software are discussed. Hence, the fuel injection discharge curve was changed from semi-triangular to rectangular which is usual in common rail fuel injection system. Injection pressure with respect to amount of injected fuel and nozzle hole diameter are changed. Injection pressure is calculated by an experimental equation which is for heavy duty diesel engines with common rail fuel injection system. Upgrading power for 1000 and 2000 bar injection pressure are discussed. For 1000 bar injection pressure with 188 mg injected fuel and 3 mm nozzle hole diameter in compare with first state which is semi-triangular discharge curve with 139 mg injected fuel and 3 mm nozzle hole diameter, upgrading power is about 19% whereas the special change has not been observed in cylinder pressure. On the other hand, both the NOX emission and the Soot emission decreased about 30% and 6% respectively. Compared with first state, for 2000 bar injection pressure that injected fuel and nozzle diameter are 196 mg and 2.6 mm respectively, upgrading power is about 22% whereas cylinder pressure has been fixed and NOX emission and the Soot emissions are decreased 36% and 20%, respectively.

Keywords: CFD simulation, HD diesel engine, upgrading power, injection pressure, fuel injection discharge curve, combustion process

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Authors: Ali Rahnamoun, Adri van Duin

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The concept of high velocity particle impact on the spacecraft surface materials has been one of the important issues in the design of such materials. Among these particles, water clusters might be the most abundant and the most important particles to be studied. The importance of water clusters is that upon impact on the surface of the materials, they can cause damage to the material and also if they are sub-cooled water clusters, they can attach to the surface of the materials and cause ice accumulation on the surface which is very problematic in spacecraft and also aircraft operations. The dynamics of the collisions between amorphous silica structures and water clusters with impact velocities of 1 km/s to 10 km/s are studied using the ReaxFF reactive molecular dynamics simulation method. The initial water clusters include 150 water molecules and the water clusters are collided on the surface of amorphous fully oxidized and suboxide silica structures. These simulations show that the most abundant molecules observed on the silica surfaces, other than reflecting water molecules, are H3O+ and OH- for the water cluster impacts on suboxide and fully oxidized silica structures, respectively. The effect of impact velocity on the change of silica mass is studied. At high impact velocities the water molecules attach to the silica surface through a chemisorption process meaning that water molecule dissociates through the interaction with silica surface. However, at low impact velocities, physisorbed water molecules are also observed, which means water molecule attaches and accumulates on the silica surface. The amount of physisorbed waters molecules at low velocities is higher on the suboxide silica surfaces. The evolution of the temperatures of the water clusters during the collisions indicates that the possibility of electron excitement at impact velocities less than 10 km/s is minimal and ReaxFF reactive molecular dynamics simulation can predict the chemistry of these hypervelocity impacts. However, at impact velocities close to 10 km/s the average temperature of the impacting water clusters increase to about 2000K, with individual molecules oocasionally reaching temperatures of over 8000K and thus will be prudent to consider the concept of electron excitation at these higher impact velocities which goes beyond the current ReaxFF ability.

Keywords: spacecraft materials, hypervelocity impact, reactive molecular dynamics simulation, amorphous silica

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Authors: Felix Platzer, Eric Fimbinger

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In Discrete Element Method (DEM) simulations, the breakage behavior of particles can be simulated based on different principles. In the case of large, complex-shaped particles that show various breakage patterns depending on the scenario leading to the failure and often only break locally instead of fracturing completely, some of these principles do not lead to realistic results. The reason for this is that in said cases, the methods in question, such as the Particle Replacement Method (PRM) or Voronoi Fracture, replace the initial particle (that is intended to break) into several sub-particles when certain breakage criteria are reached, such as exceeding the fracture energy. That is why those methods are commonly used for the simulation of materials that fracture completely instead of breaking locally. That being the case, when simulating local failure, it is advisable to pre-build the initial particle from sub-particles that are bonded together. The dimensions of these sub-particles consequently define the minimum size of the fracture results. This structure of bonded sub-particles enables the initial particle to break at the location of the highest local loads – due to the failure of the bonds in those areas – with several sub-particle clusters being the result of the fracture, which can again also break locally. In this project, different methods for the generation and calibration of complex-shaped particle conglomerates using bonded particle modeling (BPM) to enable the ability to depict more realistic fracture behavior were evaluated based on the example of filter cake. The method that proved suitable for this purpose and which furthermore allows efficient and realistic simulation of breakage behavior of complex-shaped particles applicable to industrial-sized simulations is presented in this paper.

Keywords: bonded particle model, DEM, filter cake, particle breakage

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Authors: Lam Pham, Peter Hubber, Russell Tytler

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Students’ conceptual understandings of chemistry concepts/phenomena involve capability to coordinate across the three levels of Johnston’s triangle model. This triplet model is based on reasoning about chemical phenomena across macro, sub-micro and symbolic levels. In chemistry education, there is a need for further examining inquiry-based approaches that enhance students’ conceptual learning and problem solving skills. This research adopted a directed inquiry pedagogy based on students constructing and coordinating representations, to investigate senior school students’ capabilities to flexibly move across Johnston’ levels when learning dilution and molar concentration concepts. The participants comprise 50 grade 11 and 20 grade 10 students and 4 chemistry teachers who were selected from 4 secondary schools located in metropolitan Melbourne, Victoria. This research into classroom practices used ethnographic methodology, involved teachers working collaboratively with the research team to develop representational activities and lesson sequences in the instruction of a unit on solution chemistry. The representational activities included challenges (Representational Challenges-RCs) that used ‘representational tools’ to assist students to move across Johnson’s three levels for dilution phenomena. In this report, the ‘representational tool’ called ‘cross and portion’ model was developed and used in teaching and learning the molar concentration concept. Students’ conceptual understanding and problem solving skills when learning with this model are analysed through group case studies of year 10 and 11 chemistry students. In learning dilution concepts, students in both group case studies actively conducted a practical experiment, used their own language and visualisation skills to represent dilution phenomena at macroscopic level (RC1). At the sub-microscopic level, students generated and negotiated representations of the chemical interactions between solute and solvent underpinning the dilution process. At the symbolic level, students demonstrated their understandings about dilution concepts by drawing chemical structures and performing mathematical calculations. When learning molar concentration with a ‘cross and portion’ model (RC2), students coordinated across visual and symbolic representational forms and Johnson’s levels to construct representations. The analysis showed that in RC1, Year 10 students needed more ‘scaffolding’ in inducing to representations to explicit the form and function of sub-microscopic representations. In RC2, Year 11 students showed clarity in using visual representations (drawings) to link to mathematics to solve representational challenges about molar concentration. In contrast, year 10 students struggled to get match up the two systems, symbolic system of mole per litre (‘cross and portion’) and visual representation (drawing). These conceptual problems do not lie in the students’ mathematical calculation capability but rather in students’ capability to align visual representations with the symbolic mathematical formulations. This research also found that students in both group case studies were able to coordinate representations when probed about the use of ‘cross and portion’ model (in RC2) to demonstrate molar concentration of diluted solutions (in RC1). Students mostly succeeded in constructing ‘cross and portion’ models to represent the reduction of molar concentration of the concentration gradients. In conclusion, this research demonstrated how the strategic introduction and coordination of chemical representations across modes and across the macro, sub-micro and symbolic levels, supported student reasoning and problem solving in chemistry.

Keywords: cross and portion, dilution, Johnston's triangle, molar concentration, representations

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Authors: Fatemeh Jaferi, Moslem Parsa, Seyed Mehdi Sajadi

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The project-oriented organizations are more appropriate for sustainable environments. Any effective project-oriented organization should institutionalize its project management processes in such a manner to yield the greatest possible profits. The aim of this paper is to study the relationship between the project management PMBOK guideline (Project Management Body of Knowledge) and simulation technology in project-oriented organizations. The methodology involves using five steps for applying these two tools aimed at enhancing project management processes in the Lorestan Gas Corporation, as one of the project-oriented organization. Results show the implementation of such management approach leads to a 5% performance improvement and using PMBOK can be instrumental in effective delay management. The implementation of the aforementioned improvement package was effective in improving the efficiency of organizational processes; in terms of optimizing the resource utilization that has manifested itself in resource losses and cost reductions.

Keywords: project-orientation, processes, PMBOK, optimization, organization, management

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Authors: Z. Jamalzadeh, A. Niaei, H. Erfannia, S. G. Hosseini, A. S. Razmgir

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Due to developing the industries, the emission of pollutants such as NOx, SOx, and CO2 are rapidly increased. Generally, NOx is attributed to the mono nitrogen oxides of NO and NO2 that is one of the most important atmospheric contaminants. Hence, controlling the emission of nitrogen oxides is urgent environmentally. Selective Catalytic Reduction of NOx is one of the most common techniques for NOx removal in which Zeolites have wide application due to their high performance. In zeolitic processes, the catalytic reaction occurs mostly in the pores. Therefore, investigation the adsorption phenomena of the molecules in order to gain an insight and understand the catalytic cycle is of important. Hence, in current study, molecular simulations is applied for studying the adsorption phenomena in nanocatalysts applied for SCR of NOx process. The effect of cation addition to the support in the catalysts’ behavior through adsorption step was explored by Mont Carlo (MC). Simulation time of 1 Ns accompanying 1 fs time step, COMPASS27 Force Field and the cut off radios of 12.5 Ȧ was applied for performed runs. It was observed that the adsorption capacity increases in the presence of cations. The sorption isotherms demonstrated the behavior of type I isotherm categories and sorption capacity diminished with increase in temperature whereas an increase was observed at high pressures. Besides, NO sorption showed higher sorption capacity than NH3 in H–ZSM5. In this respect, the Energy distributions signified that the molecules could adsorb in just one sorption site at the catalyst and the sorption energy of NO was stronger than the NH3 in H-ZSM5. Furthermore, the isosteric heat of sorption data showed nearly same values for the molecules; however, it indicated stronger interactions of NO molecules with H-ZSM5 Zeolite compared to the isosteric heat of NH3 which was low in value.

Keywords: Monte Carlo simulation, adsorption, NOx, ZSM5

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Authors: Edip Kemal, Sheshov Vlatko, Bojadjieva Julijana, Bogdanovic ALeksandra, Gjorgjeska Irena

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The wave propagation phenomenon in porous domains is of great importance in the field of geotechnical earthquake engineering. In these kinds of problems, the elastic waves propagate from the interior to the exterior domain and require special treatment at the computational level since apart from displacement in the solid-state there is a p-wave that takes place in the pore water phase. In this paper, a study on the implementation of multiphase finite elements is presented. The proposed algorithm is implemented in the ANSYS finite element software and tested on one-dimensional wave propagation considering both pore pressure wave propagation and displacement fields. In the simulation of porous media such as soils, the behavior is governed largely by the interaction of the solid skeleton with water and/or air in the pores. Therefore, coupled problems of fluid flow and deformation of the solid skeleton are considered in a detailed way.

Keywords: wave propagation, multiphase model, numerical methods, finite element method

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Authors: T. Parhizkar, H. Jafarian, F. Aramoun, Y. Saboohi

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Applying motorized shades have substantial effect on reducing energy consumption in building sector. Moreover, the combination of motorized shades with lighting systems and PV panels can lead to considerable reduction in the energy demand of buildings. In this paper, a model is developed to assess and find an optimum combination from shade designs, lighting control systems (dimming and on/off) and implementing PV panels in shades point of view. It is worth mentioning that annual saving for all designs is obtained during hourly simulation of lighting, solar heat flux and electricity generation with the use of PV panel. From 12 designs in general, three designs, two lighting control systems and PV panel option is implemented for a case study. The results illustrate that the optimum combination causes a saving potential of 792kW.hr per year.

Keywords: motorized shades, daylight, cooling load, shade control, hourly simulation

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Authors: Danish Idrees, Vijay Kumar, Samudrala Gourinath

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

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

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Authors: Vincent Iacobellis, Kamran Behdinan

Abstract:

A finite element cohesive zone model is used to predict the temperature dependent material properties of a polyimide matrix composite with unidirectional carbon fiber arrangement. The cohesive zone parameters have been obtained from previous research involving an atomistic-to-continuum multiscale simulation of the fiber-matrix interface using the bridging cell multiscale method. The goal of the research was to both investigate the effect of temperature change on the composite behavior with respect to transverse loading as well as the validate the use of cohesive parameters obtained from atomistic-to-continuum multiscale modeling to predict fiber-matrix interfacial cracking. From the multiscale model cohesive zone parameters (i.e. maximum traction and energy of separation) were obtained by modeling the interface between the coarse-grained polyimide matrix and graphite based carbon fiber. The cohesive parameters from this simulation were used in a cohesive zone model of the composite microstructure in order to predict the properties of the macroscale composite with respect to changes in temperature ranging from 21 ˚C to 316 ˚C. Good agreement was found between the microscale RUC model and experimental results for stress-strain response, stiffness, and material strength at low and high temperatures. Examination of the deformation of the composite through localized crack initiation at the fiber-matrix interface also agreed with experimental observations of similar phenomena. Overall, the cohesive zone model was shown to be both effective at modeling the composite properties with respect to transverse loading as well as validated the use of cohesive zone parameters obtained from the multiscale simulation.

Keywords: cohesive zone model, fiber-matrix interface, microscale damage, multiscale modeling

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Authors: George Mahalu

Abstract:

The Chua diode has been configured over time in various ways, using electronic structures like operational amplifiers (AOs) or devices with gas or semiconductors. When discussing the use of semiconductor devices, tunnel diodes (Esaki diodes) are most often considered, and more recently, transistorized configurations such as lambda diodes. The paperwork proposed here uses in the modeling a lambda diode type configuration consisting of two junction field effect transistors (JFET). The original scheme is created in the MULTISIM electronic simulation environment and is analyzed in order to identify the conditions for the appearance of evolutionary unpredictability specific to nonlinear dynamic systems with chaos-induced behavior. The chaotic deterministic oscillator is one autonomous type, a fact that places it in the class of Chua’s type oscillators, the only significant and most important difference being the presence of a nonlinear device like the one mentioned structure above. The chaotic behavior is identified both by means of strange attractor-type trajectories and visible during the simulation and by highlighting the hypersensitivity of the system to small variations of one of the input parameters. The results obtained through simulation and the conclusions drawn are useful in the further research of ways to implement such constructive electronic solutions in theoretical and practical applications related to modern small signal amplification structures, to systems for encoding and decoding messages through various modern ways of communication, as well as new structures that can be imagined both in modern neural networks and in those for the physical implementation of some requirements imposed by current research with the aim of obtaining practically usable solutions in quantum computing and quantum computers.

Keywords: chua, diode, memristor, chaos

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Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Luan Trong Nguyen, M. Azizur Rahman, Yusuke Tamenori, Toshihiro Yoshimura, Nozomu Iwasaki, Hiroshi Hasegawa

Abstract:

This study investigated the distribution of magnesium (Mg), phosphorus (P), sulfur (S) and strontium (Sr) using micro X-ray fluorescence (µ-XRF) along the annual growth rings in the skeleton of Japanese red coral Paracorallium japonicum. The Mg, P and S distribution in µ-XRF mapping images correspond to the dark and light bands along the annual growth rings observed in microscopic images of the coral skeleton. The µ-XRF mapping data showed a positive correlation (r = 0.6) between P and S distribution in the coral skeleton. A contrasting distribution pattern of S and Mg along the axial skeleton of P. japonicum indicates a weak negative correlation (r = -0.2) between these two trace elements. The distribution pattern of S, P and Mg reveals linkage between their distributions and the formation of dark/light bands along the annual growth rings in the axial skeleton of P. japonicum. Sulfur and P were distributed in the organic matrix rich dark bands, while Mg was distributed in the light bands of the annual growth rings.

Keywords: µ-XRF, trace element, precious coral, Paracorallium japonicum

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Authors: Seif Naoui, Lassaad Latrach, Ali Gharsallah

Abstract:

This paper is specialized to highlight the method of miniaturization and improvement the patch antenna by using the complementary metamaterial. This method is presented by a simple technique is composed a structure of patch antenna integrated in its surface a cell of complementary split ring resonator. This resonator is placed at the middle of the radiating patch in parallel with the transmission line and with a variable angle of orientation. The objective is to find the ultimate angle where the best results are obtained on improving the characteristics of the considered antenna. This motif widespread at the traceability applications by wireless communication for RFID technology at the operation frequency 2.45 GHz. Our contribution is based on studies empirical often presented in this article. All simulation results were made by the CST Microwave Studio.

Keywords: complimentary split ring resonators, computer simulation technology microwave studio, metamaterials patch antennas, microstrip patch antenna, radio frequency identification

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Authors: Lukas Munster, Pavel Bazant, Ivo Kuritka

Abstract:

Zinc oxide sub-micro particles and metallic silver nano particles (Ag/ZnO) were deposited on micro crystalline cellulose surface by a fast, simple and environmentally friendly one-pot microwave assisted solvo thermal synthesis in an open vessel system equipped with an external reflux cooler. In order to increase the interaction between the surface of cellulose and the precipitated Ag/ZnO particles, oxidized form of cellulose (cellulose dialdehyde, DAC) prepared by periodate oxidation of micro crystalline cellulose was added to the reaction mixture of Ag/ZnO particle precursors and untreated micro crystalline cellulose. The structure and morphology of prepared hybrid powder materials were analysed by X-ray diffraction (XRD), energy dispersive analysis (EDX), scanning electron microscopy (SEM) and nitrogen absorption method (BET). Microscopic analysis of the prepared materials treated by ultra-sonication showed that Ag/ZnO particles deposited on the cellulose/DAC sample exhibit increased adhesion to the surface of the cellulose substrate which can be explained by the DAC adhesive effect in comparison with the material prepared without DAC addition.

Keywords: microcrystalline cellulose, microwave synthesis, silver nanoparticles, zinc oxide sub-microparticles, cellulose dialdehyde

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