Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1670

Search results for: molecular topology

1640 Molecular Clustering and Velocity Increase in Converging-Diverging Nozzle in Molecular Dynamics Simulation

Authors: Jeoungsu Na, Jaehawn Lee, Changil Hong, Suhee Kim

Abstract:

A molecular dynamics simulation in a converging-diverging nozzle was performed to study molecular collisions and their influence to average flow velocity according to a variety of vacuum levels. The static pressures and the dynamic pressure exerted by the molecule collision on the selected walls were compared to figure out the intensity variances of the directional flows. With pressure differences constant between the entrance and the exit of the nozzle, the numerical experiment was performed for molecular velocities and directional flows. The result shows that the velocities increased at the nozzle exit as the vacuum level gets higher in that area because less molecular collisions.

Keywords: cavitation, Vacuum, nozzle, molecular collision, velocity increase

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1639 Clustering Based and Centralized Routing Table Topology of Control Protocol in Mobile Wireless Sensor Networks

Authors: Ezzati Abdellah, Mbida Mohamed

Abstract:

A strong challenge in the wireless sensor networks (WSN) is to save the energy and have a long life time in the network without having a high rate of loss information. However, topology control (TC) protocols are designed in a way that the network is divided and having a standard system of exchange packets between nodes. In this article, we will propose a clustering based and centralized routing table protocol of TC (CBCRT) which delegates a leader node that will encapsulate a single routing table in every cluster nodes. Hence, if a node wants to send packets to the sink, it requests the information's routing table of the current cluster from the node leader in order to root the packet.

Keywords: Protocols, Routing, mobile wireless sensor networks, topology of control

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1638 Wireless Sensor Anomaly Detection Using Soft Computing

Authors: Mouhammd Alkasassbeh, Alaa Lasasmeh

Abstract:

We live in an era of rapid development as a result of significant scientific growth. Like other technologies, wireless sensor networks (WSNs) are playing one of the main roles. Based on WSNs, ZigBee adds many features to devices, such as minimum cost and power consumption, and increasing the range and connect ability of sensor nodes. ZigBee technology has come to be used in various fields, including science, engineering, and networks, and even in medicinal aspects of intelligence building. In this work, we generated two main datasets, the first being based on tree topology and the second on star topology. The datasets were evaluated by three machine learning (ML) algorithms: J48, meta.j48 and multilayer perceptron (MLP). Each topology was classified into normal and abnormal (attack) network traffic. The dataset used in our work contained simulated data from network simulation 2 (NS2). In each database, the Bayesian network meta.j48 classifier achieved the highest accuracy level among other classifiers, of 99.7% and 99.2% respectively.

Keywords: Machine Learning, IDS, WSN, ZigBee technology

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1637 Bi-Directional Evolutionary Topology Optimization Based on Critical Fatigue Constraint

Authors: Khodamorad Nabaki, Jianhu Shen, Xiaodong Huang

Abstract:

This paper develops a method for considering the critical fatigue stress as a constraint in the Bi-directional Evolutionary Structural Optimization (BESO) method. Our aim is to reach an optimal design in which high cycle fatigue failure does not occur for a specific life time. The critical fatigue stress is calculated based on modified Goodman criteria and used as a stress constraint in our topology optimization problem. Since fatigue generally does not occur for compressive stresses, we use the p-norm approach of the stress measurement that considers the highest tensile principal stress in each point as stress measure to calculate the sensitivity numbers. The BESO method has been extended to minimize volume an object subjected to the critical fatigue stress constraint. The optimization results are compared with the results from the compliance minimization problem which shows clearly the merits of our newly developed approach.

Keywords: topology optimization, BESO method, p-norm, fatigue constraint

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1636 Molecular Topology and TLC Retention Behaviour of s-Triazines: QSRR Study

Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović

Abstract:

Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: Chromatography, Chemometrics, QSRR, molecular descriptors, s-triazines

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1635 A High Step-Up DC-DC Converter for Renewable Energy System Applications

Authors: Sopida Vacharasukpo, Sudarat Khwan-On

Abstract:

This paper proposes a high step-up DC-DC converter topology for renewable energy system applications. The proposed converter employs only a single power switch instead of using several switches. Compared to the conventional DC-DC step-up converters the higher voltage gain with small output ripples can be achieved by using the proposed high step-up DC-DC converter topology. It can step up the low input voltage (20-50Vdc) generated from the photovoltaic modules to the high output voltage level approximately 600Vdc in order to supply the three-phase inverter fed the three-phase motor drive. In this paper, the operating principle of the proposed converter topology and its control strategy under the continuous conduction mode (CCM) are described. Finally, simulation results are shown to demonstrate the effectiveness of the proposed high step-up DC-DC converter with its control strategy to increase the voltage step-up conversion ratio.

Keywords: Renewable Energy, DC-DC converter, high step-up ratio, single switch

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1634 Molecular Docking Assessment of Pesticides Binding to Bacterial Chitinases

Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

Abstract:

Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: Pesticides, Molecular Docking, inhibition, chitinases

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1633 A Memetic Algorithm Approach to Clustering in Mobile Wireless Sensor Networks

Authors: Masood Ahmad, Ataul Aziz Ikram, Ishtiaq Wahid

Abstract:

Wireless sensor network (WSN) is the interconnection of mobile wireless nodes with limited energy and memory. These networks can be deployed formany critical applications like military operations, rescue management, fire detection and so on. In flat routing structure, every node plays an equal role of sensor and router. The topology may change very frequently due to the mobile nature of nodes in WSNs. The topology maintenance may produce more overhead messages. To avoid topology maintenance overhead messages, an optimized cluster based mobile wireless sensor network using memetic algorithm is proposed in this paper. The nodes in this network are first divided into clusters. The cluster leaders then transmit data to that base station. The network is validated through extensive simulation study. The results show that the proposed technique has superior results compared to existing techniques.

Keywords: Routing, meme, WSN, memetic algorithm, cluster based

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1632 A New Converter Topology for Wind Energy Conversion System

Authors: Mahmoud Khamaira, Ahmed Abu-Siada, Yasser Alharbi

Abstract:

Doubly Fed Induction Generators (DFIGs) are currently extensively used in variable speed wind power plants due to their superior advantages that include reduced converter rating, low cost, reduced losses, easy implementation of power factor correction schemes, variable speed operation and four quadrants active and reactive power control capabilities. On the other hand, DFIG sensitivity to grid disturbances, especially for voltage sags represents the main disadvantage of the equipment. In this paper, a coil is proposed to be integrated within the DFIG converters to improve the overall performance of a DFIG-based wind energy conversion system (WECS). The charging and discharging of the coil are controlled by controlling the duty cycle of the switches of the dc-dc chopper. Simulation results reveal the effectiveness of the proposed topology in improving the overall performance of the WECS system under study.

Keywords: coil, doubly fed induction generator, wind energy conversion system, converter topology

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1631 A Low Phase Noise CMOS LC Oscillator with Tail Current-Shaping

Authors: Amir Mahdavi

Abstract:

In this paper, a circuit topology of voltage-controlled oscillators (VCO) which is suitable for ultra-low-phase noise operations is introduced. To do so, a new low phase noise cross-coupled oscillator by using the general topology of cross-coupled oscillator and adding a differential stage for tail current shaping is designed. In addition, a tail current shaping technique to improve phase noise in differential LC VCOs is presented. The tail current becomes large when the oscillator output voltage arrives at the maximum or minimum value and when the sensitivity of the output phase to the noise is the smallest. Also, the tail current becomes small when the phase noise sensitivity is large. The proposed circuit does not use extra power and extra noisy active devices. Furthermore, this topology occupies small area. Simulation results show the improvement in phase noise by 2.5dB under the same conditions and at the carrier frequency of 1 GHz for GSM applications. The power consumption of the proposed circuit is 2.44 mW and the figure of merit (FOM) with -192.2 dBc/Hz is achieved for the new oscillator.

Keywords: LC oscillator, low phase noise, current shaping, diff mode

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1630 Synchronization of Semiconductor Laser Networks

Authors: C. Cruz-Hernández, R. M. López-Gutiérrez, L. Cardoza-Avendaño, H. Cervantes-De Ávila, J. A. Michel-Macarty, A. Arellano-Delgado, R. Carmona-Rodríguez

Abstract:

In this paper, synchronization of multiple chaotic semiconductor lasers is achieved by appealing to complex system theory. In particular, we consider dynamical networks composed by semiconductor laser, as interconnected nodes, where the interaction in the networks are defined by coupling the first state of each node. An interesting case is synchronized with master-slave configuration in star topology. Nodes of these networks are modeled for the laser and simulated by Matlab. These results are applicable to private communication.

Keywords: Network, Synchronization, star topology, chaotic laser

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1629 Effect of Plasticizer Additives on the Mechanical Properties of Cement Composite: A Molecular Dynamics Analysis

Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

Abstract:

Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: Molecular Dynamics, Mechanical Properties, cement composite, plasticizer additives

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1628 Application of Molecular Markers for Crop Improvement

Authors: Monisha Isaac

Abstract:

Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: Molecular markers, genotype, Genetic Diversity, crop productivity

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1627 Implementation of a Novel Modified Multilevel Inverter Topology for Grid Connected PV System

Authors: Dhivya Balakrishnan, Dhamodharan Shanmugam

Abstract:

Multilevel converters offer high power capability, associated with lower output harmonics and lower commutation losses. Their main disadvantage is their complexity requiring a great number of power devices and passive components, and a rather complex control circuitry. This paper proposes a single-phase seven-level inverter for grid connected PV systems, With a novel pulse width-modulated (PWM) control scheme. Three reference signals that are identical to each other with an offset that is equivalent to the amplitude of the triangular carrier signal were used to generate the PWM signals. The inverter is capable of producing seven levels of output-voltage levels from the dc supply voltage. This paper proposes a new multilevel inverter topology using an H-bridge output stage with two bidirectional auxiliary switches. The new topology produces a significant reduction in the number of power devices and capacitors required to implement a multilevel output using the asymmetric cascade configuration.

Keywords: Multilevel Inverter, asymmetric cascade configuration, H-Bridge, Pulse Width Modulation (PWM)

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1626 A Comprehensive Evaluation of Supervised Machine Learning for the Phase Identification Problem

Authors: Brandon Foggo, Nanpeng Yu

Abstract:

Power distribution circuits undergo frequent network topology changes that are often left undocumented. As a result, the documentation of a circuit’s connectivity becomes inaccurate with time. The lack of reliable circuit connectivity information is one of the biggest obstacles to model, monitor, and control modern distribution systems. To enhance the reliability and efficiency of electric power distribution systems, the circuit’s connectivity information must be updated periodically. This paper focuses on one critical component of a distribution circuit’s topology - the secondary transformer to phase association. This topology component describes the set of phase lines that feed power to a given secondary transformer (and therefore a given group of power consumers). Finding the documentation of this component is call Phase Identification, and is typically performed with physical measurements. These measurements can take time lengths on the order of several months, but with supervised learning, the time length can be reduced significantly. This paper compares several such methods applied to Phase Identification for a large range of real distribution circuits, describes a method of training data selection, describes preprocessing steps unique to the Phase Identification problem, and ultimately describes a method which obtains high accuracy (> 96% in most cases, > 92% in the worst case) using only 5% of the measurements typically used for Phase Identification.

Keywords: Machine Learning, Smart Grid, Network topology, distribution network, phase identification

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1625 Molecular Modeling of 17-Picolyl and 17-Picolinylidene Androstane Derivatives with Anticancer Activity

Authors: Strahinja Kovačević, Lidija Jevrić, Sanja Podunavac-Kuzmanović, Evgenija Djurendić, Jovana Ajduković

Abstract:

In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: Chemometrics, Anticancer Activity, molecular descriptors, androstane derivatives

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1624 A Study of Closed Sets and Maps with Ideals

Authors: Ramandeep Kaur, Asha Gupta

Abstract:

The purpose of this paper is to study a class of closed sets, called generalized pre-closed sets with respect to an ideal (briefly Igp-closed sets), which is an extension of generalized pre-closed sets in general topology. Then, by using these sets, the concepts of Igp- compact spaces along with some classes of maps like continuous and closed maps via ideals have been introduced and analogues of some known results for compact spaces, continuous maps and closed maps in general topology have been obtained.

Keywords: ideal, gp-closed sets, gp-closed maps, gp-continuous maps

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1623 A Ground Structure Method to Minimize the Total Installed Cost of Steel Frame Structures

Authors: Filippo Ranalli, Forest Flager, Martin Fischer

Abstract:

This paper presents a ground structure method to optimize the topology and discrete member sizing of steel frame structures in order to minimize total installed cost, including material, fabrication and erection components. The proposed method improves upon existing cost-based ground structure methods by incorporating constructability considerations well as satisfying both strength and serviceability constraints. The architecture for the method is a bi-level Multidisciplinary Feasible (MDF) architecture in which the discrete member sizing optimization is nested within the topology optimization process. For each structural topology generated, the sizing optimization process seek to find a set of discrete member sizes that result in the lowest total installed cost while satisfying strength (member utilization) and serviceability (node deflection and story drift) criteria. To accurately assess cost, the connection details for the structure are generated automatically using accurate site-specific cost information obtained directly from fabricators and erectors. Member continuity rules are also applied to each node in the structure to improve constructability. The proposed optimization method is benchmarked against conventional weight-based ground structure optimization methods resulting in an average cost savings of up to 30% with comparable computational efficiency.

Keywords: Optimization, cost-based structural optimization, cost-based topology and sizing, steel frame ground structure optimization, multidisciplinary optimization of steel structures

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1622 Analysis on Solar Panel Performance and PV-Inverter Configuration for Tropical Region

Authors: Eko Adhi Setiawan, Duli Asih Siregar, Aiman Setiawan

Abstract:

Solar energy is abundant in nature, particularly in the tropics which have peak sun hour that can reach 8 hours per day. In the fabrication process, Photovoltaic’s (PV) performance are tested in standard test conditions (STC). It specifies a module temperature of 25°C, an irradiance of 1000 W/ m² with an air mass 1.5 (AM1.5) spectrum and zero wind speed. Thus, the results of the performance testing of PV at STC conditions cannot fully represent the performance of PV in the tropics. For example Indonesia, which has a temperature of 20-40°C. In this paper, the effect of temperature on the choice of the 5 kW AC inverter topology on the PV system such as the Central Inverter, String Inverter and AC-Module specifically for the tropics will be discussed. The proper inverter topology can be determined by analysis of the effect of temperature and irradiation on the PV panel. The effect of temperature and irradiation will be represented in the characteristics of I-V and P-V curves. PV’s characteristics on high temperature would be analyzed using Solar panel modeling through MATLAB Simulink based on mathematical equations that form Solar panel’s characteristic curve. Based on PV simulation, it is known then that temperature coefficients of short circuit current (ISC), open circuit voltage (VOC), and maximum output power (PMAX) consecutively as high as 0.56%/oC, -0.31%/oC and -0.4%/oC. Those coefficients can be used to calculate PV’s electrical parameters such as ISC, VOC, and PMAX in certain earth’s surface’s certain point. Then, from the parameters, the utility of the 5 kW AC inverter system can be determined. As the result, for tropical area, string inverter topology has the highest utility rates with 98, 80 %. On the other hand, central inverter and AC-Module Topology has utility rates of 92.69 % and 87.7 % eventually.

Keywords: Photovoltaic, PV Modeling, PV-Inverter Configuration, Solar Panel Characteristics

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1621 An Insight into the Conformational Dynamics of Glycan through Molecular Dynamics Simulation

Authors: K. Veluraja

Abstract:

Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: molecular dynamics simulation, glycan, glycoconformatics, oligosaccharide

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1620 Robust Stabilization against Unknown Consensus Network

Authors: Tae Kwon Ha, Jung-Ho Moon, Myung-Gon Yoon

Abstract:

This paper considers a robust stabilization problem of a single agent in a multi-agent consensus system composed of identical agents, when the network topology of the system is completely unknown. It is shown that the transfer function of an agent in a consensus system can be described as a multiplicative perturbation of the isolated agent transfer function in frequency domain. Applying known robust stabilization results, we present sufficient conditions for a robust stabilization of an agent against unknown network topology.

Keywords: multi-agent system, transfer function, single agent control, graph angle

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1619 Internal DC Short-Circuit Fault Analysis and Protection for VSI of Wind Power Generation Systems

Authors: Mehdi Radmehr, Amir Hamed Mashhadzadeh, Mehdi Jafari

Abstract:

Traditional HVDC systems are tough to DC short circuits as they are current regulated with a large reactance connected in series with cables. Multi-terminal DC wind farm topologies are attracting increasing research attempt. With AC/DC converters on the generator side, this topology can be developed into a multi-terminal DC network for wind power collection, which is especially suitable for large-scale offshore wind farms. For wind farms, the topology uses high-voltage direct-current transmission based on voltage-source converters (VSC-HVDC). Therefore, they do not suffer from over currents due to DC cable faults and there is no over current to react to. In this study, the multi-terminal DC wind farm topology is introduced. Then, possible internal DC faults are analyzed according to type and characteristic. Fault over current expressions are given in detail. Under this characteristic analysis, fault detection and detailed protection methods are proposed. Theoretical analysis and PSCAD/EMTDC simulations are provided.

Keywords: Fault Analysis, DC short circuits, multi-terminal DC wind farm topologies, HVDC transmission based on VSC

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1618 Development and Validation of Cylindrical Linear Oscillating Generator

Authors: Sungin Jeong

Abstract:

This paper presents a linear oscillating generator of cylindrical type for hybrid electric vehicle application. The focus of the study is the suggestion of the optimal model and the design rule of the cylindrical linear oscillating generator with permanent magnet in the back-iron translator. The cylindrical topology is achieved using equivalent magnetic circuit considering leakage elements as initial modeling. This topology with permanent magnet in the back-iron translator is described by number of phases and displacement of stroke. For more accurate analysis of an oscillating machine, it will be compared by moving just one-pole pitch forward and backward the thrust of single-phase system and three-phase system. Through the analysis and comparison, a single-phase system of cylindrical topology as the optimal topology is selected. Finally, the detailed design of the optimal topology takes the magnetic saturation effects into account by finite element analysis. Besides, the losses are examined to obtain more accurate results; copper loss in the conductors of machine windings, eddy-current loss of permanent magnet, and iron-loss of specific material of electrical steel. The considerations of thermal performances and mechanical robustness are essential, because they have an effect on the entire efficiency and the insulations of the machine due to the losses of the high temperature generated in each region of the generator. Besides electric machine with linear oscillating movement requires a support system that can resist dynamic forces and mechanical masses. As a result, the fatigue analysis of shaft is achieved by the kinetic equations. Also, the thermal characteristics are analyzed by the operating frequency in each region. The results of this study will give a very important design rule in the design of linear oscillating machines. It enables us to more accurate machine design and more accurate prediction of machine performances.

Keywords: Finite Element Analysis, hybrid electric vehicle, equivalent magnetic circuit, linear oscillating generator

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1617 Rheological and Self-Healing Properties of Poly (Vinyl Butyral)

Authors: Sunatda Arayachukiat, Shogo Nobukawa, Masayuki Yamaguchi

Abstract:

A new self-healing material was developed utilizing molecular entanglements for poly(vinyl butyral) (PVB) containing plasticizers. It was found that PVB shows autonomic self-healing behavior even below the glass transition temperature Tg because of marked molecular motion at surface. Moreover, the plasticizer addition enhances the chain mobility, leading to good healing behavior.

Keywords: rheological properties, Poly(vinyl butyral) (PVB), self-healing behaviour, molecular diffusion

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1616 Topology Optimization of Heat and Mass Transfer for Two Fluids under Steady State Laminar Regime: Application on Heat Exchangers

Authors: Maroun Nemer, Rony Tawk, Boutros Ghannam

Abstract:

Topology optimization technique presents a potential tool for the design and optimization of structures involved in mass and heat transfer. The method starts with an initial intermediate domain and should be able to progressively distribute the solid and the two fluids exchanging heat. The multi-objective function of the problem takes into account minimization of total pressure loss and maximization of heat transfer between solid and fluid subdomains. Existing methods account for the presence of only one fluid, while the actual work extends optimization distribution of solid and two different fluids. This requires to separate the channels of both fluids and to ensure a minimum solid thickness between them. This is done by adding a third objective function to the multi-objective optimization problem. This article uses density approach where each cell holds two local design parameters ranging from 0 to 1, where the combination of their extremums defines the presence of solid, cold fluid or hot fluid in this cell. Finite volume method is used for direct solver coupled with a discrete adjoint approach for sensitivity analysis and method of moving asymptotes for numerical optimization. Several examples are presented to show the ability of the method to find a trade-off between minimization of power dissipation and maximization of heat transfer while ensuring the separation and continuity of the channel of each fluid without crossing or mixing the fluids. The main conclusion is the possibility to find an optimal bi-fluid domain using topology optimization, defining a fluid to fluid heat exchanger device.

Keywords: topology optimization, density approach, bi-fluid domain, laminar steady state regime, fluid-to-fluid heat exchanger

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1615 3D Mesh Coarsening via Uniform Clustering

Authors: Shuhua Lai, Kairui Chen

Abstract:

In this paper, we present a fast and efficient mesh coarsening algorithm for 3D triangular meshes. Theis approach can be applied to very complex 3D meshes of arbitrary topology and with millions of vertices. The algorithm is based on the clustering of the input mesh elements, which divides the faces of an input mesh into a given number of clusters for clustering purpose by approximating the Centroidal Voronoi Tessellation of the input mesh. Once a clustering is achieved, it provides us an efficient way to construct uniform tessellations, and therefore leads to good coarsening of polygonal meshes. With proliferation of 3D scanners, this coarsening algorithm is particularly useful for reverse engineering applications of 3D models, which in many cases are dense, non-uniform, irregular and arbitrary topology. Examples demonstrating effectiveness of the new algorithm are also included in the paper.

Keywords: mesh simplification, coarsening, mesh clustering, shape approximation

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1614 Quantitative Structure-Property Relationship Study of Base Dissociation Constants of Some Benzimidazoles

Authors: Strahinja Z. Kovačević, Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović

Abstract:

Benzimidazoles are a group of compounds with significant antibacterial, antifungal and anticancer activity. The studied compounds consist of the main benzimidazole structure with different combinations of substituens. This study is based on the two-dimensional and three-dimensional molecular modeling and calculation of molecular descriptors (physicochemical and lipophilicity descriptors) of structurally diverse benzimidazoles. Molecular modeling was carried out by using ChemBio3D Ultra version 14.0 software. The obtained 3D models were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. The obtained set of molecular descriptors was used in principal component analysis (PCA) of possible similarities and dissimilarities among the studied derivatives. After the molecular modeling, the quantitative structure-property relationship (QSPR) analysis was applied in order to get the mathematical models which can be used in prediction of pKb values of structurally similar benzimidazoles. The obtained models are based on statistically valid multiple linear regression (MLR) equations. The calculated cross-validation parameters indicate the high prediction ability of the established QSPR models. This study is financially supported by COST action CM1306 and the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina.

Keywords: Molecular Modeling, Chemometrics, benzimidazoles, molecular descriptors, QSPR

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1613 Ab Initio Approach to Generate a Binary Bulk Metallic Glass Foam

Authors: Jonathan Galvan-Colin, Ariel Valladares, Renela Valladares, Alexander Valladares

Abstract:

Both porous materials and bulk metallic glasses have been studied due to their potential applications and their exceptional physical and chemical properties. However, each material presents certain drawbacks which have been thought to be overcome by generating bulk metallic glass foams (BMGF). Although some experimental reports have been performed on multicomponent BMGF, still no ab initio works have been published, as far as we know. We present an approach based on the expanding lattice (EL) method to generate binary amorphous nanoporous Cu64Zr36. Starting from two different configurations: a 108-atom crystalline cubic supercell (cCu64Zr36) and a 108-atom amorphous supercell (aCu64Zr36), both with an initial density of 8.06 g/cm3, we applied EL method to halve the density and to get 50% of porosity. After the lattice expansion the supercells were subject to ab initio molecular dynamics for 500 steps at constant room temperature. Then, the samples were geometry-optimized and characterized with the pair and radial distribution functions, bond-angle distributions and a coordination number analysis. We found that pores appeared along specific spatial directions different from one to another and that they differed in size and form as well, which we think is related to the initial structure. Due to the lack of experimental counterparts our results should be considered predictive and further studies are needed in order to handle a larger number of atoms and its implication on pore topology.

Keywords: ab initio molecular dynamics, bulk mettalic glass, porous alloy

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1612 Accelerated Molecular Simulation: A Convolution Approach

Authors: Jannes Quer, Amir Niknejad, Marcus Weber

Abstract:

Computational Drug Design is often based on Molecular Dynamics simulations of molecular systems. Molecular Dynamics can be used to simulate, e.g., the binding and unbinding event of a small drug-like molecule with regard to the active site of an enzyme or a receptor. However, the time-scale of the overall binding event is many orders of magnitude longer than the time-scale of simulation. Thus, there is a need to speed-up molecular simulations. In order to speed up simulations, the molecular dynamics trajectories have to be ”steared” out of local minimizers of the potential energy surface – the so-called metastabilities – of the molecular system. Increasing the kinetic energy (temperature) is one possibility to accelerate simulated processes. However, with temperature the entropy of the molecular system increases, too. But this kind ”stearing” is not directed enough to stear the molecule out of the minimum toward the saddle point. In this article, we give a new mathematical idea, how a potential energy surface can be changed in such a way, that entropy is kept under control while the trajectories are still steared out of the metastabilities. In order to compute the unsteared transition behaviour based on a steared simulation, we propose to use extrapolation methods. In the end we mathematically show, that our method accelerates the simulations along the direction, in which the curvature of the potential energy surface changes the most, i.e., from local minimizers towards saddle points.

Keywords: extrapolation, Eyring-Kramers, metastability, multilevel sampling

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1611 Control of Grid Connected Permanent Magnet Synchronous Generator-Based Wind Turbine System with Back-To-Back Converter Topology Using Resonant Controller

Authors: Fekkak Bouazza, Loukriz Abdelhamid, Krim Mohamed L.

Abstract:

This paper presents the modeling and control strategy for the grid-connected wind turbine system based on permanent magnet synchronous generator (PMSG). The considered system is based on back-to-back converter topology. The DC bus voltage control and unity power factor are achieved by the grid side converter (GSC). The PMSG speed control is assured by the machine side converter (MSC). Vector oriented control (VOC) and field oriented control (FOC) methods are used and combined respectively with the GSC and MSC controllers. The PMSG is used as a variable speed generator and connected directly to the turbine without a gearbox. The pitch angle control is not either considered in this study. Further, the optimal tip speed ratio (OTSR) based MPPT control strategy is used to ensure the most energy efficiency, whatever the wind speed variations. A filter (L) is put between the GSC and the grid to reduce the current ripple and to improve the injected power quality. The proposed grid-connected wind system is developed under MATLAB /Simulink environment. The simulation results show the feasibility of the proposed topology and performance of its control strategies.

Keywords: Wind, Grid, MPPT, PMSG, OTSR

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