Search results for: Geometry optimization.

Authors: G. Dottavio, M. F. Andrade, F. Renard, V. Cheutet, A.-L. L. S. Vercraene, P. Hoang, S. Briet, R. Dachicourt, Y. Baizet

Abstract:

An important number of technological equipment and high-skilled workers over long periods of time have to be mobilized during nuclear decommissioning processes. The related operations generate complex flows of waste and high inventory levels, associated to information flows of heterogeneous types. Taking into account that more than 10 decommissioning operations are on-going in France and about 50 are expected toward 2025: A big challenge is addressed today. The management of decommissioning and dismantling of nuclear installations represents an important part of the nuclear-based energy lifecycle, since it has an environmental impact as well as an important influence on the electricity cost and therefore the price for end-users. Bringing new technologies and new solutions into decommissioning methodologies is thus mandatory to improve the quality, cost and delay efficiency of these operations. The purpose of our project is to improve decommissioning management efficiency by developing a decision-support framework dedicated to plan nuclear facility decommissioning operations and to optimize waste evacuation by means of a logistic approach. The target is to create an easy-to-handle tool capable of i) predicting waste flows and proposing the best decommissioning logistics scenario and ii) managing information during all the steps of the process and following the progress: planning, resources, delays, authorizations, saturation zones, waste volume, etc. In this article we present our results from waste nuclear flows simulation during decommissioning process, including discrete-event simulation supported by FLEXSIM 3-D software. This approach was successfully tested and our works confirms its ability to improve this type of industrial process by identifying the critical points of the chain and optimizing it by identifying improvement actions. This type of simulation, executed before the start of the process operations on the basis of a first conception, allow ‘what-if’ process evaluation and help to ensure quality of the process in an uncertain context. The simulation of nuclear waste flows before evacuation from the site will help reducing the cost and duration of the decommissioning process by optimizing the planning and the use of resources, transitional storage and expensive radioactive waste containers. Additional benefits are expected for the governance system of the waste evacuation since it will enable a shared responsibility of the waste flows.

Keywords: Nuclear decommissioning, logistical optimization, decision-support framework, waste management.

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Authors: Robin Becker, Nane Roetmann, Manfred Helmus

Abstract:

Construction companies lack junior staff for construction management, with students lacking the appeal of the profession in particular. The conflict between the traditional job profile and the current desires of junior staff for contemporary and flexible working models must be resolved. Increasing flexibility is essential for the future viability of small and medium-sized enterprises. The implementation of modern work modules can help here. This paper presents the validation results of the developed work modules in construction practice.

Keywords: Modern construction management, construction industry, work modules, shortage of junior staff, sustainable personnel management, working time model.

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Authors: Ramin Halavati, Saeed B. Shouraki, Mahdieh Noroozian, Saman H. Zadeh

Abstract:

Packing problems arise in a wide variety of application areas. The basic problem is that of determining an efficient arrangement of different objects in a region without any overlap and with minimal wasted gap between shapes. This paper presents a novel population based approach for optimizing arrangement of irregular shapes. In this approach, each shape is coded as an agent and the agents' reproductions and grouping policies results in arrangements of the objects in positions with least wasted area between them. The approach is implemented in an application for cutting sheets and test results on several problems from literature are presented.

Keywords: Optimization, Bin Packing, Agent Based Systems.

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Authors: M. Chumburidze, N. Salia, T. Namchevadze

Abstract:

This work deals with case processing problems in business. The task of strategic credit requirements management of cases portfolio is discussed. The information model of credit requirements in a binary tree diagram is considered. The algorithms to solve issues of prioritizing clusters of cases in business have been investigated. An implementation of priority queues to support case management operations has been presented. The corresponding pseudo codes for the programming application have been constructed. The tools applied in this development are based on binary tree ordering algorithms, optimization theory, and business management methods.

Keywords: Credit network, case portfolio, binary tree, priority queue, stack.

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Authors: Sammani Danwawu Abdullahi

Abstract:

Vertex Enumeration Algorithms explore the methods and procedures of generating the vertices of general polyhedra formed by system of equations or inequalities. These problems of enumerating the extreme points (vertices) of general polyhedra are shown to be NP-Hard. This lead to exploring how to count the vertices of general polyhedra without listing them. This is also shown to be #P-Complete. Some fully polynomial randomized approximation schemes (fpras) of counting the vertices of some special classes of polyhedra associated with Down-Sets, Independent Sets, 2-Knapsack problems and 2 x n transportation problems are presented together with some discovered open problems.

Keywords: Approximation, counting with uncertainties, mathematical programming, optimization, vertex enumeration.

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Authors: A. Charlangsut, M. Boonthienthong, N. Rugthaicharoencheep

Abstract:

This paper proposes a mathematical model for transmission expansion employing optimization method with scenario analysis approach. Economic transmission planning, on the other hand, seeks investment opportunities so that network expansions can generate more economic benefits than the costs. This approach can be used as a decision model for building new transmission lines added to the existing transmission system minimizing costs of the entire system subject to various system’s constraints and consider of loss value of transmission system and N-1 checking. The results show that the proposed model is efficient to be applied for the larger scale of power system topology.

Keywords: Transmission Expansion Planning, Economic Dispatch, Scenario Analysis, Contingency.

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Authors: M. Hossain, A. H. Khan, M. A. R. Sarkar

Abstract:

Primary containment structure is one of the five safety layers of a nuclear facility which is needed to be designed in such a manner that it can withstand the pressure and excessive radioactivity during accidental situations. It is also necessary to ensure minimization of cost with maximum possible safety in order to make the design economically feasible and attractive. This paper attempts to identify the optimum design conditions for primary containment structure considering both mechanical and radiation safety keeping the economic aspects in mind. This work takes advantage of commercial simulation software to identify the suitable conditions without the requirement of costly experiments. Generated data may be helpful for further studies.

Keywords: PWR, concrete containment, finite element approach, neutron attenuation, Von Mises Stress.

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Authors: Mohamed Boulouird, Moha M'Rabet Hassani

Abstract:

In this paper, many techniques for blind identification of moving average (MA) process are presented. These methods utilize third- and fourth-order cumulants of the noisy observations of the system output. The system is driven by an independent and identically distributed (i.i.d) non-Gaussian sequence that is not observed. Two nonlinear optimization algorithms, namely the Gradient Descent and the Gauss-Newton algorithms are exposed. An algorithm based on the joint-diagonalization of the fourth-order cumulant matrices (FOSI) is also considered, as well as an improved version of the classical C(q, 0, k) algorithm based on the choice of the Best 1-D Slice of fourth-order cumulants. To illustrate the effectiveness of our methods, various simulation examples are presented.

Keywords: Cumulants, Identification, MA models, Parameter estimation

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Authors: Md Abdullah Al Faruque, Ram Balachandar

Abstract:

An experimental study with four different types of bed conditions was carried out to understand the effect of roughness in open channel flow at two different Reynolds numbers. The bed conditions include a smooth surface and three different roughness conditions, which were generated using sand grains with a median diameter of 2.46 mm. The three rough conditions include a surface with distributed roughness, a surface with continuously distributed roughness and a sand bed with a permeable interface. A commercial two-component fibre-optic LDA system was used to conduct the velocity measurements. The variables of interest include the mean velocity, turbulence intensity, correlation between the streamwise and the wall normal turbulence, Reynolds shear stress and velocity triple products. Quadrant decomposition was used to extract the magnitude of the Reynolds shear stress of the turbulent bursting events. The effect of roughness was evident throughout the flow depth. The results show that distributed roughness has the greatest roughness effect followed by the sand bed and the continuous roughness. Compared to the smooth bed, the streamwise turbulence intensity reduces but the vertical turbulence intensity increases at a location very close to the bed due to the introduction of roughness. Although the same sand grain is used to create the three different rough bed conditions, the difference in the turbulence intensity is an indication that the specific geometry of the roughness has an influence on turbulence structure.

Keywords: Open channel flow, smooth bed, rough bed, Reynolds number, turbulence.

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Authors: Jaroslav Polec, Martin Šimek, Michal Martinovič, Elena Šikudová

Abstract:

The television multiplex has reserved capacity and therefore we can use only limited number of videos for propagation of it. Appropriate composition of the multiplex has a major impact on how many videos is spread by multiplex. Therefore in this paper is designed a simple algorithm to optimize capacity utilization multiplex. Significant impact on the number of programs in the multiplex has also the fact from which programs is composed. Content of multiplex can be movies, news, sport, animated stories, documentaries, etc. These types have their own specific characteristics that affect their resulting data stream. In this paper is also done an impact analysis of the composition of the multiplex to use its capacity by video content. 

Keywords: Multiplex, content, group of pictures, frame, capacity.

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Authors: N. Rugthaicharoencheep, T. Langtharthong

Abstract:

This paper presents the optimal placement and sizing of distributed generation (DG) in a distribution system. The problem is to reliability improvement of distribution system with distributed generations. The technique employed to solve the minimization problem is based on a developed Tabu search algorithm and reliability worth analysis. The developed methodology is tested with a distribution system of Roy Billinton Test System (RBTS) bus 2. It can be seen from the case study that distributed generation can reduce the customer interruption cost and therefore improve the reliability of the system. It is expected that our proposed method will be utilized effectively for distribution system operator.

Keywords: Distributed generation Optimization technique Reliability improvement, Distribution system.

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Authors: I. Davies, O. L. C. Haas

Abstract:

In this paper, the problem of stability and stabilization for neutral delay-differential systems with infinite delay is investigated. Using Lyapunov method, new delay-independent sufficient condition for the stability of neutral systems with infinite delay is obtained in terms of linear matrix inequality (LMI). Memory-less state feedback controllers are then designed for the stabilization of the system using the feasible solution of the resulting LMI, which are easily solved using any optimization algorithms. Numerical examples are given to illustrate the results of the proposed methods.

Keywords: Infinite delays, Lyapunov method, linear matrix inequality, neutral systems, stability.

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Authors: Alawode Kehinde O., Jubril Abimbola M. Komolafe Olusola A.

Abstract:

This paper solves the environmental/ economic dispatch power system problem using the Non-dominated Sorting Genetic Algorithm-II (NSGA-II) and its hybrid with a Convergence Accelerator Operator (CAO), called the NSGA-II/CAO. These multiobjective evolutionary algorithms were applied to the standard IEEE 30-bus six-generator test system. Several optimization runs were carried out on different cases of problem complexity. Different quality measure which compare the performance of the two solution techniques were considered. The results demonstrated that the inclusion of the CAO in the original NSGA-II improves its convergence while preserving the diversity properties of the solution set.

Keywords: optimal power flow, multiobjective power dispatch, evolutionary algorithm

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Authors: Susovan Chakrabortty, Madhumangal Pal, Prasun Kumar Nayak

Abstract:

A manufacturing inventory model with shortages with carrying cost, shortage cost, setup cost and demand quantity as imprecise numbers, instead of real numbers, namely interval number is considered here. First, a brief survey of the existing works on comparing and ranking any two interval numbers on the real line is presented. A common algorithm for the optimum production quantity (Economic lot-size) per cycle of a single product (so as to minimize the total average cost) is developed which works well on interval number optimization under consideration. Finally, the designed algorithm is illustrated with numerical example.

Keywords: EOQ, Inventory, Interval Number, Demand, Production, Simulation

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Authors: Naci Kalkan, Ihsan Dagtekin

Abstract:

Passive design responds to improve indoor thermal comfort and minimize the energy consumption. The present research analyzed the how efficiently passive solar technologies generate heating and cooling and provide the system integration for domestic applications. In addition to this, the aim of this study is to increase the efficiency of solar systems system with integration some innovation and optimization. As a result, outputs of the project might start a new sector to provide environmentally friendly and cheap cooling for domestic use.

Keywords: Passive Solar Systems, Heating, Cooling, Thermal Comfort, Ventilation Systems.

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Authors: Jian Wang, Lu Yang, Jiong Peng

Abstract:

Internal circulation two-platen clamping system for injection molding machine (IMM) has many potential advantages on energy-saving. In order to estimate its properties, experiments were carried out in this paper. Displacement and pressure of the components were measured. In comparison, the model of hydraulic clamping system was established by using AMESim. The related parameters as well as the energy consumption could be calculated. According to the analysis, the hydraulic system was optimized in order to reduce the energy consumption.

Keywords: AMESim, energy-saving, injection molding machine, internal circulation.

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Authors: O. Zarrin, M. Ramezanshirazi

Abstract:

The Semi Interlocking Masonry (SIM) system has been developed in Masonry Research Group at the University of Newcastle, Australia. The main purpose of this system is to enhance the seismic resistance of framed structures with masonry panels. In this system, SIM panels dissipate energy through the sliding friction between rows of SIM units during earthquake excitation. This paper aimed to find the applicability of artificial neural network (ANN) to predict the displacement behaviour of the SIM panel under out-of-plane loading. The general concept of ANN needs to be trained by related force-displacement data of SIM panel. The overall data to train and test the network are 70 increments of force-displacement from three tests, which comprise of none input nodes. The input data contain height and length of panels, height, length and width of the brick and friction and geometry angle of brick along the compressive strength of the brick with the lateral load applied to the panel. The aim of designed network is prediction displacement of the SIM panel by Multi-Layer Perceptron (MLP). The mean square error (MSE) of network was 0.00042 and the coefficient of determination (R2) values showed the 0.91. The result revealed that the ANN has significant agreement to predict the SIM panel behaviour.

Keywords: Semi interlocking masonry, artificial neural network, ANN, multi-layer perceptron, MLP, displacement, prediction.

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Authors: ZerarkaHizia, Akchiche Mustapha, Prunier Florent

Abstract:

Landslide of Ain El Hammam (AEH) has been an old slip since 1969; it was reactivated after an intense rainfall period in 2008 where it presents a complex shape and affects broad areas. The schist of AEH is more or less altered; the alteration is facilitated by the fracturing of the rock in its upper part, the presence of flowing water as well as physical and chemical mechanisms of desegregation in joint of altered schist. The factors following these instabilities are mostly related to the geological formation, the hydro-climatic conditions and the topography of the region. The city of AEH is located on the top of a steep slope at 50 km from the city of TiziOuzou (Algeria). AEH’s topographic monitoring of unstable slope allows analyzing the structure and the different deformation mechanism and the gradual change in the geometry, the direction of change of slip. It also allows us to delimit the area affected by the movement. This work aims to study the behavior of AEH landslide with topographic monitoring and to validate the results with numerical modeling of the slip site, when the hydraulic factors are identified as the most important factors for the reactivation of this landslide. With the help of the numerical code PLAXIS 2D and PlaxFlow, the precipitations and the steady state flow are modeled. To identify the mechanism of deformation and to predict the spread of the AEH landslide numerically, we used the equivalent deviatory strain, and these results were visualized by MATLAB software.

Keywords: Equivalent deviatory strain, landslide, numerical modeling, topographic monitoring.

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Authors: C. Alexandru, P. Alexandru

Abstract:

The paper presents the virtual model of the active suspension system used for improving the dynamic behavior of a motor vehicle. The study is focused on the design of the control system, the purpose being to minimize the effect of the road disturbances (which are considered as perturbations for the control system). The analysis is performed for a quarter-car model, which corresponds to the suspension system of the front wheel, by using the DFC (Design for Control) software solution EASY5 (Engineering Analysis Systems) of MSC Software. The controller, which is a PIDbased device, is designed through a parametric optimization with the Matrix Algebra Tool (MAT), considering the gain factors as design variables, while the design objective is to minimize the overshoot of the indicial response.

Keywords: Active suspension, Controller, Dynamics, Vehicle

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Authors: P Bumb, U Desideri, F Quattrocchi, L Arcioni

Abstract:

This paper presents the feasibility study of CO2 sequestration from the sources to the sinks in the prospective of Italian Industries. CO2 produced at these sources captured, compressed to supercritical pressures, transported via pipelines and stored in underground geologic formations such as depleted oil and natural gas reservoirs, un-minable coal seams and deep saline aquifers. In this work, we present the optimized pipeline infrastructure for the CO2 with appropriate constraints to find lower cost system by the use of nonlinear optimization software LINGO 11.0. This study was conducted on CO2 transportation complex network of Italian Industries, to find minimum cost network for transporting the CO2 from sources to the sinks.

Keywords: CCS, CO2, ECBM, EU, NAP, LINGO, UNMIG.

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Authors: Myeongjin Park, Ohmin Kwon, Juhyun Park, Sangmoon Lee

Abstract:

This paper proposes improved delay-dependent stability conditions of the linear time-delay systems of neutral type. The proposed methods employ a suitable Lyapunov-Krasovskii’s functional and a new form of the augmented system. New delay-dependent stability criteria for the systems are established in terms of Linear matrix inequalities (LMIs) which can be easily solved by various effective optimization algorithms. Numerical examples showed that the proposed method is effective and can provide less conservative results.

Keywords: Neutral systems, Time-delay, Stability, Lyapunovmethod, LMI.

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Authors: Z. G. Wang, M. Rahman, Y. S. Wong, K. S. Neo

Abstract:

In this paper, a new hybrid of genetic algorithm (GA) and simulated annealing (SA), referred to as GSA, is presented. In this algorithm, SA is incorporated into GA to escape from local optima. The concept of hierarchical parallel GA is employed to parallelize GSA for the optimization of multimodal functions. In addition, multi-niche crowding is used to maintain the diversity in the population of the parallel GSA (PGSA). The performance of the proposed algorithms is evaluated against a standard set of multimodal benchmark functions. The multi-niche crowding PGSA and normal PGSA show some remarkable improvement in comparison with the conventional parallel genetic algorithm and the breeder genetic algorithm (BGA).

Keywords: Crowding, genetic algorithm, parallel geneticalgorithm, simulated annealing.

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Authors: H. Aldousari, T. Buchacher, N. M. Spyrou

Abstract:

Cerium-doped lanthanum bromide LaBr3:Ce(5%) crystals are considered to be one of the most advanced scintillator materials used in PET scanning, combining a high light yield, fast decay time and excellent energy resolution. Apart from the correct choice of scintillator, it is also important to optimise the detector geometry, not least in terms of source-to-detector distance in order to obtain reliable measurements and efficiency. In this study a commercially available 25 mm x 25 mm BrilLanCeTM 380 LaBr3: Ce (5%) detector was characterised in terms of its efficiency at varying source-to-detector distances. Gamma-ray spectra of 22Na, 60Co, and 137Cs were separately acquired at distances of 5, 10, 15, and 20cm. As a result of the change in solid angle subtended by the detector, the geometric efficiency reduced in efficiency with increasing distance. High efficiencies at low distances can cause pulse pile-up when subsequent photons are detected before previously detected events have decayed. To reduce this systematic error the source-to-detector distance should be balanced between efficiency and pulse pile-up suppression as otherwise pile-up corrections would need to be necessary at short distances. In addition to the experimental measurements Monte Carlo simulations have been carried out for the same setup, allowing a comparison of results. The advantages and disadvantages of each approach have been highlighted.

Keywords: BrilLanCeTM380 LaBr3:Ce(5%), Coincidence summing, GATE simulation, Geometric efficiency

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Authors: Esmaeil Asadzadeh, Mehtab Alam

Abstract:

Progressive collapse of the layered hyperbolic tower shells are studied considering the influences of changes in the supporting columns’ types and angles. 3-D time history analyses employing the finite element method are performed for the towers supported with I-type and ᴧ-type column. It is found that the inclination angle of the supporting columns is a very important parameter in optimization and safe design of the cooling towers against the progressive collapse. It is also concluded that use of Demand Capacity Ratio (DCR) criteria of the linear elastic approach recommended by GSA is un-conservative for the hyperbolic tower shells.

Keywords: Progressive collapse, cooling towers, finite element analysis, crack generation, reinforced concrete.

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Authors: Fanqiang Kong, Jindong Zhang, Daiyin Zhu

Abstract:

Space-time adaptive processing (STAP) techniques have been motivated as a key enabling technology for advanced airborne radar applications. In this paper, the notion of cognitive radar is extended to STAP technique, and cognitive STAP is discussed. The principle for improving signal-to-clutter ratio (SCNR) based on slow-time coding is given, and the corresponding optimization algorithm based on cyclic and power-like algorithms is presented. Numerical examples show the effectiveness of the proposed method.

Keywords: Space-time adaptive processing (STAP), signal-to-clutter ratio, slow-time coding.

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Authors: Babak Dizangian, Mohammad Reza Ghasemi, Akram Ghalandari

Abstract:

Moment frames have considerable ductility against cyclic lateral loads and displacements; however, if this feature causes the relative displacement to exceed the permissible limit, it can impose unfavorable hysteretic behavior on the frame. Therefore, adding a bracing system with the capability of preserving the capacity of high energy absorption and controlling displacements without a considerable increase in the stiffness is quite important. This paper investigates the retrofitting of a single storey steel moment frame through a delayed wire-rope bracing system using a middle steel plate. In this model, the steel plate lies where the wire ropes meet, and the model geometry is such that the cables are continuously under tension so that they can take the most advantage of the inherent potential they have in tolerating tensile stress. Using the steel plate also reduces the system stiffness considerably compared to cross bracing systems and preserves the ductile frame’s energy absorption capacity. In this research, the software models of delayed wire-rope bracing system have been studied, validated, and compared with other researchers’ laboratory test results.

Keywords: Ductile moment frame, delayed wire rope bracing, cyclic loading, hysteresis curve, energy absorption.

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Authors: J. Modu, J. F. Georgin, L. Briançon, E. Antoinet

Abstract:

Wind turbine gravity foundations are designed to resist overturning failure through gravitational forces resulting from their masses. Owing to the relatively high volume of the cementitious material present, the foundations tend to suffer thermal strains and internal cracking due to high temperatures and temperature gradients depending on factors such as geometry, mix design and level of restraint. This is a result of a fully coupled mechanism commonly known as THMC (Thermo- Hygro - Mechanical - Chemical) coupling whose kinetics peak during the early age of concrete. The focus of this paper is therefore to present and offer a discussion on the temperature and humidity evolutions occurring in mass pours such as wind turbine gravity foundations based on sensor results obtained from the monitoring of an actual wind turbine foundation. To offer prediction of the evolutions, the formulation of a 3D Thermal-Hydro-Chemical (THC) model that is mainly derived from classical fundamental physical laws is also presented and discussed. The THC model can be mathematically fully coupled in Finite Element analyses. In the current study, COMSOL Multi-physics software was used to simulate the 3D THC coupling that occurred in the monitored wind turbine foundation to predict the temperature evolution at five different points within the foundation from time of casting.

Keywords: Early age behavior, reinforced concrete, THC 3D models, wind turbines.

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Authors: Merve Ermis, Murat Yılmaz, Nihal Eratlı, Mehmet H. Omurtag

Abstract:

The static and dynamic analyses of hyperboloidal helix having the closed and the open square box sections are investigated via the mixed finite element formulation based on Timoshenko beam theory. Frenet triad is considered as local coordinate systems for helix geometry. Helix domain is discretized with a two-noded curved element and linear shape functions are used. Each node of the curved element has 12 degrees of freedom, namely, three translations, three rotations, two shear forces, one axial force, two bending moments and one torque. Finite element matrices are derived by using exact nodal values of curvatures and arc length and it is interpolated linearly throughout the element axial length. The torsional moments of inertia for close and open square box sections are obtained by finite element solution of St. Venant torsion formulation. With the proposed method, the torsional rigidity of simply and multiply connected cross-sections can be also calculated in same manner. The influence of the close and the open square box cross-sections on the static and dynamic analyses of hyperboloidal helix is investigated. The benchmark problems are represented for the literature.

Keywords: Hyperboloidal helix, squared cross section, thin walled cross section, torsional rigidity.

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Authors: Majid Tolouei-Rad

Abstract:

This paper describes a combined mathematicalgraphical approach for optimum tool path planning in order to improve machining efficiency. A methodology has been used that stabilizes machining operations by adjusting material removal rate in pocket milling operations while keeping cutting forces within limits. This increases the life of cutting tool and reduces the risk of tool breakage, machining vibration, and chatter. Case studies reveal the fact that application of this approach could result in a slight increase of machining time, however, a considerable reduction of tooling cost, machining vibration, noise and chatter can be achieved in addition to producing a better surface finish.

Keywords: CNC machines, milling, optimization, removal rate.

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Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

Abstract:

The 1:1 cocrystal of 2-amino-4-chloro-6- methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, and a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å and β = 109.618 (3)°. The presence of unionized –COOH functional group in cocrystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen–bonded motif R2 2(8). The crystal structure was stabilized by Npyrimidine—H⋯O=C and C=O—H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6–311+G (d,p)basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of cocrystal I. Theoretical calculations are in good agreement with the experimental results. Solvent–free formation of this cocrystal I is confirmed by powder X-ray diffraction analysis.

Keywords: Supramolecular Cocrystal, 2-amino-4-chloro-6- methylpyrimidine, Hartree-Fock and DFT Studies, Spectroscopic Analysis.

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