Search results for: Element Type

Authors: Ashkan Shafee, Ahamd Fahimifar, Sajjad V. Maghvan

Abstract:

Promotion of the Fiber Reinforced Concrete (FRC) as a construction material for civil engineering projects has invoked numerous researchers to investigate their mechanical behavior. Even though there is satisfactory information about the effects of fiber type and length, concrete mixture, casting type and other variables on the strength and deformability parameters of FRC, the numerical modeling of such materials still needs research attention. The focus of this study is to investigate the feasibility of Concrete Damaged Plasticity (CDP) model in prediction of Macro-synthetic FRC structures behavior. CDP model requires the tensile behavior of concrete to be well characterized. For this purpose, a series of uniaxial direct tension and four point bending tests were conducted on the notched specimens to define bilinear tension softening (post-peak tension stress-strain) behavior. With these parameters obtained, the flexural behavior of macro-synthetic FRC beams were modeled and the results showed a good agreement with the experimental measurements.

Keywords: Concrete damaged plasticity, fiber reinforced concrete, finite element modeling, macro-synthetic fibers, direct tensile test.

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Authors: Fathi N. Mayoof

Abstract:

Rolling element bearings are widely used in industry, especially where high load capacity is required. The diagnosis of their conditions is essential matter for downtime reduction and saving cost of maintenance. Therefore, an intensive analysis of frequency spectrum of their faults must be carried out in order to determine the main reason of the fault. This paper focus on a beating phenomena observed in the waveform (time domain) of a cylindrical rolling element bearing. The beating frequencies were not related to any sources nearby the machine nor any other malfunctions (unbalance, misalignment ...etc). More investigation on the spike energy and the frequency spectrum indicated a problem with races of the bearing. Multi-harmonics of the fundamental defects frequencies were observed. Two of them were close to each other in magnitude those were the source of the beating phenomena.

Keywords: Bearing, beating, spike energy, vibration.

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Authors: N. Boutra, N. Ravot, J. Benoit, O. Picon

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Submarine power cables used for offshore wind farms electric energy distribution and transmission are subject to numerous threats. Some of the risks are associated with transport, installation and operating in harsh marine environment. This paper describes the feasibility of an electromagnetic low frequency sensing technique for submarine power cable failure prediction. The impact of a structural damage shape and material variability on the induced electric field is evaluated. The analysis is performed by modeling the cable using the finite element method, we use sensitivity analysis in order to identify the main damage characteristics affecting electric field variation. Lastly, we discuss the results obtained.

Keywords: Electromagnetism, defect, finite element method, sensitivity analysis, submarine power cables.

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Authors: H. S. Haroyan, V. R. Tadevosyan

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High gain broadband plasmonic slot nano-antenna has been considered. The theory of plasmonic slot nano-antenna (PSNA) has been developed. The analytical model takes into account also the electrical field inside the metal due to imperfectness of metal in optical range, as well as numerical investigation based on finite element method (FEM) has been realized. It should be mentioned that Yagi-Uda configuration improves directivity in the plane of structure. In contrast, in this paper the possibility of directivity improvement of proposed PSNA in perpendicular plane of structure by using reflection metallic surface placed under the slot in fixed distance has been demonstrated. It is well known that a directivity improvement brings to the antenna gain increasing. This method of diagram improving is also well known from RF antenna design theory. Moreover the improvement of directivity in the perpendicular plane gives more flexibility in such application as improving the light and atom, ion, molecule interactions by using such type of plasmonic slot antenna. By the analogy of dipole type optical antennas the widening of working wavelengths has been realized by using bowtie geometry of slots, which made the antenna broadband.

Keywords: Broadband antenna, high gain, slot nano-antenna, plasmonics.

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Authors: Esam Jassim

Abstract:

Industries using conventional fossil fuels have an  interest in better understanding the mechanism of particulate  formation during combustion since such is responsible for emission  of undesired inorganic elements that directly impact the atmospheric  pollution level. Fine and ultrafine particulates have tendency to  escape the flue gas cleaning devices to the atmosphere. They also  preferentially collect on surfaces in power systems resulting in  ascending in corrosion inclination, descending in the heat transfer  thermal unit, and severe impact on human health. This adverseness  manifests particularly in the regions of world where coal is the  dominated source of energy for consumption.  This study highlights the behavior of calcium transformation as  mineral grains verses organically associated inorganic components  during pulverized coal combustion. The influence of existing type of  calcium on the coarse, fine and ultrafine mode formation mechanisms  is also presented. The impact of two sub-bituminous coals on particle  size and calcium composition evolution during combustion is to be  assessed. Three mixed blends named Blends 1, 2, and 3 are selected  according to the ration of coal A to coal B by weight. Calcium  percentage in original coal increases as going from Blend 1 to 3.  A mathematical model and a new approach of describing  constituent distribution are proposed. Analysis of experiments of  calcium distribution in ash is also modeled using Poisson distribution.  A novel parameter, called elemental index λ, is introduced as a  measuring factor of element distribution.  Results show that calcium in ash that originally in coal as mineral  grains has index of 17, whereas organically associated calcium  transformed to fly ash shown to be best described when elemental  index λ is 7.  As an alkaline-earth element, calcium is considered the  fundamental element responsible for boiler deficiency since it is the  major player in the mechanism of ash slagging process. The  mechanism of particle size distribution and mineral species of ash  particles are presented using CCSEM and size-segregated ash  characteristics. Conclusions are drawn from the analysis of  pulverized coal ash generated from a utility-scale boiler.

 

Keywords: Calcium transformation, Coal Combustion, Inorganic Element, Poisson distribution.

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Authors: Abdusalam Gsiea, Ramadan Al-habashi, Mohamed Atumi, Khaled Atmimi

Abstract:

We present a theoretical investigation on the structural, electronic properties and vibrational mode of nitrogen impurities in ZnO. The atomic structures, formation and transition energies and vibrational modes of (NO3)i interstitial or NO4 substituting on an oxygen site ZnO were computed using ab initio total energy methods. Based on Local density functional theory, our calculations are in agreement with one interpretation of bound-excition photoluminescence for N-doped ZnO. First-principles calculations show that (NO3)i defects interstitial or NO4 substituting on an Oxygen site in ZnO are important suitable impurity for p-type doping in ZnO. However, many experimental efforts have not resulted in reproducible p-type material with N2 and N2O doping. by means of first-principle pseudo-potential calculation we find that the use of NO or NO2 with O gas might help the experimental research to resolve the challenge of achieving p-type ZnO.

Keywords: Density functional theory, nitrogen, p-type, ZnO.

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Authors: Kaveh PourAkbar Saffar, Nima JamilPour, Ahmad Raeisi Najafi, Gholamreza Rouhi, Ahmad Reza Arshi, Abdolhossein Fereidoon

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The presence of chemical bonding between functionalized carbon nanotubes and matrix in carbon nanotube reinforced composites is modeled by elastic beam elements representing covalent bonding characteristics. Neglecting other reinforcing mechanisms in the composite such as relatively weak interatomic Van der Waals forces, this model shows close results to the Rule of Mixtures model-s prediction for effective Young-s modulus of a Representative Volume Element of composite for small volume fractions (~1%) and high aspect ratios (L/D>200) of CNTs.

Keywords: Beam Element, Carbon Nanotube Reinforced Composite, Cross-link, Young's modulus.

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Authors: Sh. Minapoor, S. Ajeli, M. Javadi Toghchi

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Non-crimp 3D orthogonal fabric composite is one of the textile-based composite materials that are rapidly developing light-weight engineering materials. The present paper focuses on geometric and micromechanical modeling of non-crimp 3D orthogonal carbon fabric and composites reinforced with it for aerospace applications. In this research meso-finite element (FE) modeling employs for stress analysis in different load conditions. Since mechanical testing of expensive textile carbon composites with specific application isn't affordable, simulation composite in a virtual environment is a helpful way to investigate its mechanical properties in different conditions.

Keywords: 3D orthogonal woven composite, Aerospace applications, Finite element method, Mechanical properties.

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Authors: Zhi-Jun Lu, Qi Lu, Meng Wu, Qian Xiang, Jun Gu

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The analysis of perforated steel members is a 3D problem in nature, therefore the traditional analytical expressions for the ultimate load of thin-walled steel sections cannot be used for the perforated steel member design. In this study, finite element method (FEM) and artificial neural network (ANN) were used to simulate the process of stub column tests based on specific codes. Results show that compared with those of the FEM model, the ultimate load predictions obtained from ANN technique were much closer to those obtained from the physical experiments. The ANN model for the solving the hard problem of complex steel perforated sections is very promising.

Keywords: Artificial neural network, finite element method, perforated sections, thin-walled steel, ultimate load.

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Authors: Amani Ashari, Julia Omar, Arif Hashim, Shahrul Hamid

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Apolipoprotein E (APOE) gene polymorphism has influence on serum lipids which relates to cardiovascular risk. The purpose of this study was to determine the frequency distribution of APOE alleles among Malaysian Type 2 Diabetes Mellitus (DM) patients with and without coronary artery disease (CAD) and their association with serum lipid profiles. A total of 115 patients were recruited in which 78 patients had Type 2 DM without CAD and 37 patients had Type 2 DM with CAD. The APOE polymorphism was detected by polymerase chain reaction-restriction fragment length polymorphism (PCR-RFLP). The APOE ɛ3 allele was the most common one in both groups. There was no significant association between the APOE genotypes and the CAD status in Type 2 DM using Pearson χ² test. Further analysis indicated there were no significant differences in all lipid parameters between E2, E3 and E4 subgroups in both groups. The study showed that the E4 allele carriers of Type 2 DM with CAD patients had higher LDL-C level and lower HDL-C level compared to the other allele carriers. However, analyses showed these levels were not statistically different. The study also showed that the Type 2 DM with CAD group with E2 allele had higher triglyceride (TG). In conclusion, further study with larger sample size is needed to confirm role of E4 as a marker of CAD among Type 2 DM patients in Malaysian population.

Keywords: Apolipoprotein E, diabetes mellitus, cardiovascular disease, lipids.

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Authors: Pawan S. Nagda, Purnank S. Bhatt, Mit K. Shah

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Earing defect in drawing process is highly undesirable not only because it adds on an additional trimming operation but also because the uneven material flow demands extra care. The objective of this work is to study the earing problem in the Deep Drawing of circular cup and to optimize the blank shape to reduce the earing. A finite element model is developed for 3-D numerical simulation of cup forming process in ABAQUS. Extra-deep-drawing (EDD) steel sheet has been used for simulation. Properties and tool design parameters were used as input for simulation. Earing was observed in the simulated cup and it was measured at various angles with respect to rolling direction. To reduce the earing defect initial blank shape was modified with the help of anisotropy coefficient. Modified blanks showed notable reduction in earing.

Keywords: Finite element simulation, deep drawing, earing, anisotropy.

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Authors: Ihor Trots, Yuriy Tasinkevych, Andrzej Nowicki, Marcin Lewandowski

Abstract:

In the paper the study of synthetic transmit aperture method applying the Golay coded transmission for medical ultrasound imaging is presented. Longer coded excitation allows to increase the total energy of the transmitted signal without increasing the peak pressure. Moreover signal-to-noise ratio and penetration depth are improved while maintaining high ultrasound image resolution. In the work the 128-element linear transducer array with 0.3 mm inter-element spacing excited by one cycle and the 8 and 16- bit Golay coded sequences at nominal frequency 4 MHz was used. To generate a spherical wave covering the full image region a single element transmission aperture was used and all the elements received the echo signals. The comparison of 2D ultrasound images of the tissue mimicking phantom and in vitro measurements of the beef liver is presented to illustrate the benefits of the coded transmission. The results were obtained using the synthetic aperture algorithm with transmit and receive signals correction based on a single element directivity function.

Keywords: Golay coded sequences, radiation pattern, signal processing, synthetic aperture, ultrasound imaging.

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Authors: Karim Hamidi Machekposhti, Hossein Sedghi

Abstract:

The probability distributions are the best method for forecasting of extreme hydrologic phenomena such as rainfall and flood flows. In this research, in order to determine suitable probability distribution for estimating of annual extreme rainfall and flood flows (discharge) series with different return periods, precipitation with 40 and discharge with 58 years time period had been collected from Karkheh River at Iran. After homogeneity and adequacy tests, data have been analyzed by Stormwater Management and Design Aid (SMADA) software and residual sum of squares (R.S.S). The best probability distribution was Log Pearson Type III with R.S.S value (145.91) and value (13.67) for peak discharge and Log Pearson Type III with R.S.S values (141.08) and (8.95) for maximum discharge in Jelogir Majin and Pole Zal stations, respectively. The best distribution for maximum precipitation in Jelogir Majin and Pole Zal stations was Log Pearson Type III distribution with R.S.S values (1.74&1.90) and then Pearson Type III distribution with R.S.S values (1.53&1.69). Overall, the Log Pearson Type III distributions are acceptable distribution types for representing statistics of extreme hydrologic phenomena in Karkheh River at Iran with the Pearson Type III distribution as a potential alternative.

Keywords: Karkheh river, log pearson type III, probability distribution, residual sum of squares.

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Authors: Stephen Kirkup

Abstract:

This paper discusses the implementation of the boundary element method (BEM) on an Excel spreadsheet and how it can be used in teaching vector calculus and simulation. There are two separate spreadheets, within which Laplace equation is solved by the BEM in two dimensions (LIBEM2) and axisymmetric three dimensions (LBEMA). The main algorithms are implemented in the associated programming language within Excel, Visual Basic for Applications (VBA). The BEM only requires a boundary mesh and hence it is a relatively accessible method. The BEM in the open spreadsheet environment is demonstrated as being useful as an aid to teaching and learning. The application of the BEM implemented on a spreadsheet for educational purposes in introductory vector calculus and simulation is explored. The development of assignment work is discussed, and sample results from student work are given. The spreadsheets were found to be useful tools in developing the students’ understanding of vector calculus and in simulating heat conduction.

Keywords: Boundary element method, laplace equation, vector calculus, simulation, education.

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Authors: B. I. Yun

Abstract:

A dual-reciprocity boundary element method is presented for the numerical solution of a class of axisymmetric elastodynamic problems. The domain integrals that arise in the integrodifferential formulation are converted to line integrals by using the dual-reciprocity method together suitably constructed interpolating functions. The second order time derivatives of the displacement in the governing partial differential equations are suppressed by using Laplace transformation. In the Laplace transform domain, the problem under consideration is eventually reduced to solving a system of linear algebraic equations. Once the linear algebraic equations are solved, the displacement and stress fields in the physical domain can be recovered by using a numerical technique for inverting Laplace transforms.

Keywords: Axisymmetric elasticity, boundary element method, dual-reciprocity method, Laplace transform.

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Authors: Afaq Ahmad

Abstract:

Using state space technique and GF(2) theory, a simulation model for external exclusive NOR type LFSR structures is developed. Through this tool a systematic procedure is devised for computing pseudo-random binary sequences from such structures.

Keywords: LFSR, external exclusive NOR type, recursivebinary sequence, initial state - next state, state transition matrix.

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Authors: Aki Happonen, Adrian Burian, Erwin Hemming

Abstract:

Fixed-point simulation results are used for the performance measure of inverting matrices by Cholesky decomposition. The fixed-point Cholesky decomposition algorithm is implemented using a fixed-point reconfigurable processing element. The reconfigurable processing element provides all mathematical operations required by Cholesky decomposition. The fixed-point word length analysis is based on simulations using different condition numbers and different matrix sizes. Simulation results show that 16 bits word length gives sufficient performance for small matrices with low condition number. Larger matrices and higher condition numbers require more dynamic range for a fixedpoint implementation.

Keywords: Cholesky Decomposition, Fixed-point, Matrix inversion, Reconfigurable processing.

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Authors: Zhi Sheng Lin, K. C. G. Ong, Lado Riannevo Chandra, Bee Hong Angeline Tan, Chat Tim Tam, Sze Dai Pang

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Design for Disassembly (DfD) aims to reuse the structural components instead of demolition followed by recycling of the demolition debris. This concept preserves the invested embodied energy of materials, thus reducing inputs of new embodied energy during materials reprocessing or remanufacturing. Both analytical and experimental research on a proposed DfD beam-column connection for use in residential apartments is currently investigated at the National University of Singapore in collaboration with the Housing and Development Board of Singapore. The present study reports on the results of a numerical analysis of the proposed connection utilizing finite element analysis. The numerical model was calibrated and validated by comparison against experimental results. Results of a parametric study will also be presented and discussed.

Keywords: Design for Disassembly (DfD), finite element analysis, parametric study.

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Authors: Hamid Mozafari, Andreas Öchsner, Amran Alias

Abstract:

Imperfect transmission conditions modeling a thin reactive 2D interphases layer between two dissimilar bonded strips have been extracted. In this paper, the soundness of these transmission conditions for heat conduction problems are examined by the finite element method for a strong temperature-dependent source or sink and non-monotonic temperature distributions around the faces..

Keywords: Imperfect interface, Transmission conditions, Finiteelement analysis, Interphase

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Authors: Mandhapati P. Raju, Siddhartha Khaitan

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In-core memory requirement is a bottleneck in solving large three dimensional Navier-Stokes finite element problem formulations using sparse direct solvers. Out-of-core solution strategy is a viable alternative to reduce the in-core memory requirements while solving large scale problems. This study evaluates the performance of various out-of-core sequential solvers based on multifrontal or supernodal techniques in the context of finite element formulations for three dimensional problems on a Windows platform. Here three different solvers, HSL_MA78, MUMPS and PARDISO are compared. The performance of these solvers is evaluated on a 64-bit machine with 16GB RAM for finite element formulation of flow through a rectangular channel. It is observed that using out-of-core PARDISO solver, relatively large problems can be solved. The implementation of Newton and modified Newton's iteration is also discussed.

Keywords: Out-of-core, PARDISO, MUMPS, Newton.

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Authors: Mohamed A. Alsharif, Peter A. Wallace, Donald M. Hepburn, Chengke Zhou

Abstract:

Worldwide, most PILC MV underground cables in use are approaching the end of their design life; hence, failures are likely to increase. This paper studies the electric field and potential distributions within the PILC insulted cable containing common void-defect. The finite element model of the performance of the belted PILC MV underground cable is presented. The variation of the electric field stress within the cable using the Finite Element Method (FEM) is concentrated. The effects of the void-defect within the insulation are given. Outcomes will lead to deeper understanding of the modeling of Paper Insulated Lead Covered (PILC) and electric field response of belted PILC insulted cable containing void defect.

Keywords: MV PILC cables, Finite Element Method /COMSOL Multiphysics, Electric Field Stress, Partial Discharge Degradation.

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Authors: S.C. Chin, N. Shafiq, M.F. Nuruddin

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To date, theoretical studies concerning the Carbon Fiber Reinforced Polymer (CFRP) strengthening of RC beams with openings have been rather limited. In addition, various numerical analyses presented so far have effectively simulated the behaviour of solid beam strengthened by FRP material. In this paper, a two dimensional nonlinear finite element analysis is presented to validate against the laboratory test results of six RC beams. All beams had the same rectangular cross-section geometry and were loaded under four point bending. The crack pattern results of the finite element model show good agreement with the crack pattern of the experimental beams. The load midspan deflection curves of the finite element models exhibited a stiffer result compared to the experimental beams. The possible reason may be due to the perfect bond assumption used between the concrete and steel reinforcement.

Keywords: CFRP, large opening, RC beam, strengthening

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Authors: Masoud Mahdavi

Abstract:

During an earthquake, the structure is subjected to seismic loads that cause tension in the members of the building. The use of energy dissipation elements in the structure reduces the percentage of seismic forces on the main members of the building (especially the columns). Steel plate shear wall, as one of the most widely used types of energy dissipation element, has evolved today, and regular drilling of its inner plate is one of the common cases. In the present study, using a finite element method, the shear wall of the steel plate is designed as a floor (with dimensions of 447 × 6/246 cm) with Abacus software and in three different modes on which a cyclic load has been applied. The steel shear wall has a horizontal element (beam) with a reduced beam section (RBS). The hole in the interior plate of the models is created in such a way that it has the process of increasing the area, which makes the effect of increasing the surface area of the hole on the seismic performance of the steel shear wall completely clear. In the end, it was found that with increasing the opening level in the steel shear wall (with reduced cross-section beam), total displacement and plastic strain indicators increased, structural capacity and total energy indicators decreased and the Mises Monson stress index did not change much.

Keywords: Steel plate shear wall with opening, cyclic loading, reduced cross-section beam, finite element method, Abaqus Software.

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Authors: Nurnadiah Z., Lazim A.

Abstract:

The design of weight is one of the important parts in fuzzy decision making, as it would have a deep effect on the evaluation results. Entropy is one of the weight measure based on objective evaluation. Non--probabilistic-type entropy measures for fuzzy set and interval type-2 fuzzy sets (IT2FS) have been developed and applied to weight measure. Since the entropy for (IT2FS) for decision making yet to be explored, this paper proposes a new objective weight method by using entropy weight method for multiple attribute decision making (MADM). This paper utilizes the nature of IT2FS concept in the evaluation process to assess the attribute weight based on the credibility of data. An example was presented to demonstrate the feasibility of the new method in decision making. The entropy measure of interval type-2 fuzzy sets yield flexible judgment and could be applied in decision making environment.

Keywords: Objective weight, entropy weight, multiple attributedecision making, type-2 fuzzy sets, interval type-2 fuzzy sets

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Authors: Zeshan Ahmad, Matteo Zoppi, Rezia Molfino

Abstract:

The objective of positioning the fixture elements in the fixture is to make the workpiece stiff, so that geometric errors in the manufacturing process can be reduced. Most of the work for optimal fixture layout used the minimization of the sum of the nodal deflection normal to the surface as objective function. All deflections in other direction have been neglected. We propose a new method for fixture layout optimization in this paper, which uses the element strain energy. The deformations in all the directions have been considered in this way. The objective function in this method is to minimize the sum of square of element strain energy. Strain energy and stiffness are inversely proportional to each other. The optimization problem is solved by the sequential quadratic programming method. Three different kinds of case studies are presented, and results are compared with the method using nodal deflections as objective function to verify the propose method.

Keywords: Fixture layout, optimization, strain energy, quadratic programming.

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Authors: Igor Nedelkovski, Ilios Vilos, Tale Geramitcioski

Abstract:

Computational simulation of steam flow and heat transfer in power plant condensers on the basis of the threedimensional mathematical model for the flow through porous media is presented. In order to solve the mathematical model of steam flow and heat transfer in power plant condensers, the Streamline Upwind Petrov-Galerkin finite element method is applied. By comparison of the results of simulation with experimental results about an experimental condenser, it is confirmed that SUPG finite element method can be successfully applied for solving the three-dimensional mathematical model of steam flow and heat transfer in power plant condensers.

Keywords: Navier-Stokes, FEM, condensers, steam.

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Authors: H. Noun, C. Urban-Seelmann, M. Abdelfattah, G. Zeller, G. Rajesh, I. Mozgova, R. Lachmayer

Abstract:

Several modules in automotive are usually modified and adapted for various project-specific applications. Due to a standardized safety concept a high reusability is accessible. A safety element out of context (SEooC) according to ISO 26262 can be a suitable approach. Based on the same safety concept and analysis, common modules can reach high reusability. For developing according to a module out of context, an appropriate and detailed development approach is required. This paper shows how to deduce this development processes for platform modules. Therefore, the detailed approach of the SEooC is derived. The aim is to create a detailed workflow for all phases of the development and integration of any kind of system modules. As an application example, an automotive project for an actuator control module is considered.

Keywords: Functional Safety, Safety Element out of Context, System Engineering, Hardware Engineering.

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Authors: Maciej Paszynski, Leszek Demkowicz, Jason Kurtz

Abstract:

In this paper, a new formulation for acoustics coupled with linear elasticity is presented. The primary objective of the work is to develop a three dimensional hp adaptive finite element method code destinated for modeling of acoustics of human head. The code will have numerous applications e.g. in designing hearing protection devices for individuals working in high noise environments. The presented work is in the preliminary stage. The variational formulation has been implemented and tested on a sequence of meshes with concentric multi-layer spheres, with material data representing the tissue (the brain), skull and the air. Thus, an efficient solver for coupled elasticity/acoustics problems has been developed, and tested on high contrast material data representing the human head.

Keywords: finite element method, acoustics, coupled problems, biomechanics

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Authors: B. Ramgopal Reddy, K. Ramji, B. Satyanarayana

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In this paper, free vibration analysis of carbon nanotube (CNT) reinforced laminated composite panels is presented. Three types of panels such as flat, concave and convex are considered for study. Numerical simulation is carried out using commercially available finite element analysis software ANSYS. Numerical homogenization is employed to calculate the effective elastic properties of randomly distributed carbon nanotube reinforced composites. To verify the accuracy of the finite element method, comparisons are made with existing results available in the literature for conventional laminated composite panels and good agreements are obtained. The results of the CNT reinforced composite materials are compared with conventional composite materials under different boundary conditions.

Keywords: CNT Reinforced Composite Panels, Effective ElasticProperties, Finite Element Method, Natural Frequency.

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Authors: A. Maitarad, P. Maitarad

Abstract:

In order to find the particular interaction energy between cylcloguanil and the amino acids surrounding the pocket of wild type and quadruple mutant type PfDHFR enzymes, the MP2 method with basis set 6-31G(d,p) level of calculations was performed. The obtained interaction energies found that Asp54 has the strongest interaction energy to both wild type and mutant type of - 12.439 and -11.250 kcal/mol, respectively and three amino acids; Asp54, Ile164 and Ile14 formed the H-bonding with cycloguanil drug. Importantly, the mutation at Ser108Asn was the key important of cycloguanil resistant with showing repulsive interaction energy.

Keywords: Cycloguanil, DHFR, malaria disease, interactionenergy, quantum calculations

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