Search results for: Lattice Boltzmann model

Authors: Kokiat Aodsup, Thanatchai Kulworawanichpong

Abstract:

This paper describes a finite-difference time-domainFDTD) method to analyze lightning surge propagation in electric transmission lines. Numerical computation of solving the Telegraphist-s equations is determined and investigated its effectiveness. A source of lightning surge wave on power transmission lines is modeled by using Heidler-s surge model. The proposed method was tested against medium-voltage power transmission lines in comparison with the solution obtained by using lattice diagram. As a result, the calculation showed that the method is one of accurate methods to analyze transient lightning wave in power transmission lines.

Keywords: Traveling wave, Lightning surge, Bewley lattice diagram, Telegraphist's equations, Finite-difference time-domain (FDTD) method,

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Authors: Juyoung Kim, Taegeun Park

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In this paper, we propose a fully-utilized, block-based 2D DWT (discrete wavelet transform) architecture, which consists of four 1D DWT filters with two-channel QMF lattice structure. The proposed architecture requires about 2MN-3N registers to save the intermediate results for higher level decomposition, where M and N stand for the filter length and the row width of the image respectively. Furthermore, the proposed 2D DWT processes in horizontal and vertical directions simultaneously without an idle period, so that it computes the DWT for an N×N image in a period of N2(1-2-2J)/3. Compared to the existing approaches, the proposed architecture shows 100% of hardware utilization and high throughput rates. To mitigate the long critical path delay due to the cascaded lattices, we can apply the pipeline technique with four stages, while retaining 100% of hardware utilization. The proposed architecture can be applied in real-time video signal processing.

Keywords: discrete wavelet transform, VLSI architecture, QMF lattice filter, pipelining.

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Authors: Zelalem Teshome Wale

Abstract:

The notions of I-vague groups with membership and non-membership functions taking values in an involutary dually residuated lattice ordered semigroup are introduced which generalize the notions with truth values in a Boolean algebra as well as those usual vague sets whose membership and non-membership functions taking values in the unit interval [0, 1]. Moreover, various operations and properties are established.

Keywords: Involutary dually residuated lattice ordered semigroup, I-vague set and I-vague group.

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Authors: Alexander Breitholz, Wolfgang Arlt, Ki-Pung Yoo

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Group contribution based models are widely used in industrial applications for its convenience and flexibility. Although a number of group contribution models have been proposed, there were certain limitations inherent to those models. Models based on group contribution excess Gibbs free energy are limited to low pressures and models based on equation of state (EOS) cannot properly describe highly nonideal mixtures including acids without introducing additional modification such as chemical theory. In the present study new a new approach derived from quantum chemistry have been used to calculate necessary EOS group interaction parameters. The COSMO-RS method, based on quantum mechanics, provides a reliable tool for fluid phase thermodynamics. Benefits of the group contribution EOS are the consistent extension to hydrogen-bonded mixtures and the capability to predict polymer-solvent equilibria up to high pressures. The authors are confident that with a sufficient parameter matrix the performance of the lattice EOS can be improved significantly.

Keywords: COSMO-RS, Equation of State, Group contribution, Lattice Fluid, Phase equilibria.

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Authors: J. Geiser, R. Röhle

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In this paper we present discretization and decomposition methods for a multi-component transport model of a chemical vapor deposition (CVD) process. CVD processes are used to manufacture deposition layers or bulk materials. In our transport model we simulate the deposition of thin layers. The microscopic model is based on the heavy particles, which are derived by approximately solving a linearized multicomponent Boltzmann equation. For the drift-process of the particles we propose diffusionreaction equations as well as for the effects of heat conduction. We concentrate on solving the diffusion-reaction equation with analytical and numerical methods. For the chemical processes, modelled with reaction equations, we propose decomposition methods and decouple the multi-component models to simpler systems of differential equations. In the numerical experiments we present the computational results of our proposed models.

Keywords: Chemical reactions, chemical vapor deposition, convection-diffusion-reaction equations, decomposition methods, multi-component transport.

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Authors: Mounira RouaÐùnia, Noureddine Doghmane

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In this paper we consider the problem of change detection and non stationary signals tracking. Using parametric estimation of signals based on least square lattice adaptive filters we consider for change detection statistical parametric methods using likelihood ratio and hypothesis tests. In order to track signals dynamics, we introduce a compensation procedure in the adaptive estimation. This will improve the adaptive estimation performances and fasten it-s convergence after changes detection.

Keywords: Change detection, Hypothesis test, likelihood ratioleast square lattice adaptive filters.

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Authors: Zelalem Teshome Wale

Abstract:

The notions of I-vague normal groups with membership and non-membership functions taking values in an involutary dually residuated lattice ordered semigroup are introduced which generalize the notions with truth values in a Boolean algebra as well as those usual vague sets whose membership and non-membership functions taking values in the unit interval [0, 1]. Various operations and properties are established.

Keywords: Involutary dually residuated lattice ordered semigroup, I-vague set, I-vague group and I-vague normal group.

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Authors: Halil Snopce, Ilir Spahiu, Lavdrim Elmazi

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A lot of Scientific and Engineering problems require the solution of large systems of linear equations of the form bAx in an effective manner. LU-Decomposition offers good choices for solving this problem. Our approach is to find the lower bound of processing elements needed for this purpose. Here is used the so called Omega calculus, as a computational method for solving problems via their corresponding Diophantine relation. From the corresponding algorithm is formed a system of linear diophantine equalities using the domain of computation which is given by the set of lattice points inside the polyhedron. Then is run the Mathematica program DiophantineGF.m. This program calculates the generating function from which is possible to find the number of solutions to the system of Diophantine equalities, which in fact gives the lower bound for the number of processors needed for the corresponding algorithm. There is given a mathematical explanation of the problem as well. Keywordsgenerating function, lattice points in polyhedron, lower bound of processor elements, system of Diophantine equationsand : calculus.

Keywords: generating function, lattice points in polyhedron, lower bound of processor elements, system of Diophantine equations and calculus.

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Authors: S. Channgam, A. Sae-Tang, T. Termsaithong

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In this research, the occurrences of large size events in various system sizes of the Bak-Tang-Wiesenfeld sandpile model are considered. The system sizes (square lattice) of model considered here are 25×25, 50×50, 75×75 and 100×100. The cross-correlation between the ratio of sites containing 3 grain time series and the large size event time series for these 4 system sizes are also analyzed. Moreover, a prediction method of the large-size event for the 50×50 system size is also introduced. Lastly, it can be shown that this prediction method provides a slightly higher efficiency than random predictions.

Keywords: Bak-Tang-Wiesenfeld sandpile model, avalanches, cross-correlation, prediction method.

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Authors: A. Faro, D. Giordano, F. Maiorana

Abstract:

Data mining uses a variety of techniques each of which is useful for some particular task. It is important to have a deep understanding of each technique and be able to perform sophisticated analysis. In this article we describe a tool built to simulate a variation of the Kohonen network to perform unsupervised clustering and support the entire data mining process up to results visualization. A graphical representation helps the user to find out a strategy to optimize classification by adding, moving or delete a neuron in order to change the number of classes. The tool is able to automatically suggest a strategy to optimize the number of classes optimization, but also support both tree classifications and semi-lattice organizations of the classes to give to the users the possibility of passing from one class to the ones with which it has some aspects in common. Examples of using tree and semi-lattice classifications are given to illustrate advantages and problems. The tool is applied to classify macroeconomic data that report the most developed countries- import and export. It is possible to classify the countries based on their economic behaviour and use the tool to characterize the commercial behaviour of a country in a selected class from the analysis of positive and negative features that contribute to classes formation. Possible interrelationships between the classes and their meaning are also discussed.

Keywords: Unsupervised classification, Kohonen networks, macroeconomics, Visual data mining, Cluster interpretation.

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Authors: Yanmin Zhao, Siu Ming Yiu

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To claim the ownership for an executable program is a non-trivial task. An emerging direction is to add a watermark to the program such that the watermarked program preserves the original program’s functionality and removing the watermark would heavily destroy the functionality of the watermarked program. In this paper, the first watermarking signature scheme with the watermark and the constraint function hidden in the symmetric key setting is constructed. The scheme uses well-known techniques of lattice trapdoors and a lattice evaluation. The watermarking signature scheme is unforgeable under the Short Integer Solution (SIS) assumption and satisfies other security requirements such as the unremovability security property.

Keywords: Short integer solution problem, signatures, the symmetric-key setting, watermarking schemes.

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Authors: Shams-ul-Islam, Raheela Manzoor, Zhou Chao Ying

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A two-dimensional numerical study for flow past a square cylinder in presence of flat plate both at upstream and downstream position is carried out using the single-relaxation-time lattice Boltzmann method for gap spacing 0.5 and 1. We select Reynolds numbers from 80 to 200. The wake structure mechanism within gap spacing and near wake region, vortex structures around and behind the main square cylinder in presence of flat plate are studied and compared with flow pattern around a single square cylinder. The results are obtained in form of vorticity contour, streamlines, power spectra analysis, time trace analysis of drag and lift coefficients. Four different types of flow patterns were observed in both configurations, named as (i) Quasi steady flow (QSF), (ii) steady flow (SF), (iii) shear layer reattachment (SLR), (iv) single bluff body (SBB). It is observed that upstream flat plate plays a vital role in significant drag reduction. On the other hand, rate of suppression of vortex shedding is high for downstream flat plate case at low Reynolds numbers. The reduction in mean drag force and root mean square value of drag force for upstream flat plate case are89.1% and 86.3% at (Re, g) = (80, 0.5d) and (120, 1d) and reduction for downstream flat plate case for mean drag force and root mean square value of drag force are 11.10% and 97.6% obtained at (180, 1d) and (180, 0.5d).

Keywords: Detached flat plates, drag and lift coefficients, Reynolds numbers, square cylinder, Strouhal number.

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Authors: Na Cheng, Zi-li Chen

Abstract:

We investigate the sufficient condition under which each positive b-weakly compact operator is Dunford-Pettis. We also investigate the necessary condition on which each positive b-weakly compact operator is Dunford-Pettis. Necessary condition on which each positive b-weakly compact operator is weakly compact is also considered. We give the operator that is semi-compact, but it is not bweakly. We present a necessary and sufficient condition under which each positive semi-compact operator is b-weakly compact.

Keywords: b-weakly compact, Dunford-Pettis operator, M-weakly compact operator, L-weakly compact operator, semi-compact operator, weakly sequentially continuous lattice operations, order continuous norm, positive Schur property.

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Authors: N. Dahbi, M. Daoudi, A.Belghachi

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The present work deals with the calculation of transport properties of Hg0.8Cd0.2Te (MCT) semiconductor in degenerate case. Due to their energy-band structure, this material becomes degenerate at moderate doping densities, which are around 1015 cm-3, so that the usual Maxwell-Boltzmann approximation is inaccurate in the determination of transport parameters. This problem is faced by using Fermi-Dirac (F-D) statistics, and the non-parabolic behavior of the bands may be approximated by the Kane model. The Monte Carlo (MC) simulation is used here to determinate transport parameters: drift velocity, mean energy and drift mobility versus electric field and the doped densities. The obtained results are in good agreement with those extracted from literature.

Keywords: degeneracy case, Hg0.8Cd0.2Te semiconductor, Monte Carlo simulation, transport parameters.

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Authors: Atul K. Desai, Hemal J. Shah

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The tall windmill towers are designed as monopole tower or lattice tower. In the present research, a 125-meter high hybrid tower which is a combination of lattice and monopole type is proposed. The response of hybrid tower is compared with conventional monopole tower. The towers were analyzed in finite element method software considering nonlinear seismic time history load. The synthetic seismic time history for different soil is derived using the SeismoARTIF software. From the present research, it is concluded that, in the hybrid tower, we are not getting resonance condition. The base shear is less in hybrid tower compared to monopole tower for different soil conditions.

Keywords: Dynamic analysis, hybrid wind mill tower, resonance condition, synthetic time history.

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Authors: František Včelař, Zuzana Pátíková

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Recently a new type of very general relational structures, the so called (L-)complete propelattices, was introduced. These significantly generalize complete lattices and completely lattice L-ordered sets, because they do not assume the technically very strong property of transitivity. For these structures also the main part of the original Tarski’s fixed point theorem holds for (L-fuzzy) isotone maps, i.e., the part which concerns the existence of fixed points and the structure of their set. In this paper, fundamental properties of (L-)complete propelattices are recalled and the so called L-fuzzy relatively isotone maps are introduced. For these maps it is proved that they also have fixed points in L-complete propelattices, even if their set does not have to be of an awaited analogous structure of a complete propelattice.

Keywords: Fixed point, L-complete propelattice, L-fuzzy (relatively) isotone map, residuated lattice, transitivity.

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Authors: Hamdy M. Youssef, Eman A. Al-Lehaibi

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This paper presents an iteration method for the numerical solutions of a one-dimensional problem of generalized thermoelasticity with one relaxation time under given initial and boundary conditions. The thermoelastic material with variable properties as a power functional graded has been considered. Adomian’s decomposition techniques have been applied to the governing equations. The numerical results have been calculated by using the iterations method with a certain algorithm. The numerical results have been represented in figures, and the figures affirm that Adomian’s decomposition method is a successful method for modeling thermoelastic problems. Moreover, the empirical parameter of the functional graded, and the lattice design parameter have significant effects on the temperature increment, the strain, the stress, the displacement.

Keywords: Adomian, Decomposition Method, Generalized Thermoelasticity, algorithm, empirical parameter, lattice design.

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Authors: Raoudha Chaabane, Faouzi Askri, Sassi Ben Nasrallah

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Simultaneous transient conduction and radiation heat transfer with heat generation is investigated. Analysis is carried out for both steady and unsteady situations. two-dimensional gray cylindrical enclosure with an absorbing, emitting, and isotropically scattering medium is considered. Enclosure boundaries are assumed at specified temperatures. The heat generation rate is considered uniform and constant throughout the medium. The lattice Boltzmann method (LBM) was used to solve the energy equation of a transient conduction-radiation heat transfer problem. The control volume finite element method (CVFEM) was used to compute the radiative information. To study the compatibility of the LBM for the energy equation and the CVFEM for the radiative transfer equation, transient conduction and radiation heat transfer problems in 2-D cylindrical geometries were considered. In order to establish the suitability of the LBM, the energy equation of the present problem was also solved using the the finite difference method (FDM) of the computational fluid dynamics. The CVFEM used in the radiative heat transfer was employed to compute the radiative information required for the solution of the energy equation using the LBM or the FDM (of the CFD). To study the compatibility and suitability of the LBM for the solution of energy equation and the CVFEM for the radiative information, results were analyzed for the effects of various parameters such as the boundary emissivity. The results of the LBMCVFEM combination were found to be in excellent agreement with the FDM-CVFEM combination. The number of iterations and the steady state temperature in both of the combinations were found comparable. Results are found for situations with and without heat generation. Heat generation is found to have significant bearing on temperature distribution.

Keywords: heat generation, cylindrical coordinates; RTE;transient; coupled conduction radiation; heat transfer; CVFEM; LBM

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Authors: Alpana Tiwari, N. K. Gaur

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We have incorporated the translational rotational (TR) coupling effects in the framework of three body force shell model (TSM) to develop an extended TSM (ETSM). The dynamical matrix of ETSM has been applied to compute the phonon frequencies of orientationally disordered mixed crystal (ND4Br)x(KBr)1-x in (q00), (qq0) and (qqq) symmetry directions for compositions 0.10≤x≤0.50 at T=300K.These frequencies are plotted as a function of wave vector k. An unusual acoustic mode softening is found along symmetry directions (q00) and (qq0) as a result of translation-rotation coupling.

Keywords: Orientational glass, phonons, TR-coupling.

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Authors: Janisse Vivas, Doug Stead, Davide Elmo, Charles Hunt

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This paper presents the results of a study on the influence of varying percentages of rock bridges along a basal surface defining a biplanar failure mode. A pseudo-coupled-hydromechanical brittle fracture analysis is adopted using the state-of-the-art code Slope Model. Model results show that rock bridge failure is strongly influenced by the incorporation of groundwater pressures. The models show that groundwater pressure can promote total failure of a 5% rock bridge along the basal surface. Once the percentage of the rock bridges increases to 10 and 15%, although, the rock bridges are broken, full interconnection of the surface defining the basal surface of the biplanar mode does not occur. Increased damage is caused when the rock bridge is located at the daylighting end of the basal surface in proximity to the blast damage zone. As expected, some cracking damage is experienced in the blast damage zone, where properties representing a good quality controlled damage blast technique were assumed. Model results indicate the potential increase of permeability towards the blast damage zone.

Keywords: Slope model, lattice spring, blasting damage zone.

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Authors: Noor Ul Ain Bhatti, M. Junaid Khan, Javed Ahmad, Murtaza Saleem, Shahid M. Ramay, Saadat A. Siddiqi

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Manganese oxide is being recently used as electrode material for rechargeable batteries. In this study, Al incorporated Mn₂O₃ compositions were synthesized to study the effect of Al doping on electrochemical performance of host material. Structural studies were carried out using X-ray diffraction analysis to confirm the phase stability and explore the lattice parameters, crystallite size, lattice strain, density and cell volume. Morphology and composition were analyzed using field emission scanning electron microscope and energy dispersive X-ray spectroscopy, respectively. Dynamic light scattering analysis was performed to observe the average particle size of the compositions. FTIR measurements exhibit the O-Al-O and O-Mn-O and Al-O bonding and with increasing the concentration of Al, the vibrational peaks of Mn-O become sharper. An enhanced electrochemical performance was observed in compositions with higher Al content.

Keywords: Mn2O3, electrode materials, energy storage and conversion, electrochemical performance.

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Authors: M. M. Karkhanehchi, A. Ammani

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A simple analytical model has been developed to optimize biasing conditions for obtaining maximum linearity among lattice-matched, pseudomorphic and metamorphic HEMT types as well as enhancement and depletion HEMT modes. A nonlinear current-voltage model has been simulated based on extracted data to study and select the most appropriate type and mode of HEMT in terms of a given gate-source biasing voltage within the device so as to employ the circuit for the highest possible output current or voltage linear swing. Simulation results can be used as a basis for the selection of optimum gate-source biasing voltage for a given type and mode of HEMT with regard to a circuit design. The consequences can also be a criterion for choosing the optimum type or mode of HEMT for a predetermined biasing condition.

Keywords: Biasing, characteristic, linearity, simulation.

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Authors: Hong Seung Kim, Chang Hoi Kim, Lili Yue

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Single-phase, high band gap energy Zn_0.5Mg_0.5O films were grown under oxygen pressure, using pulse laser deposition with a Zn_0.5Mg_0.5O target. Structural characterization studies revealed that the crystal structures of the Zn_X-1Mg_XO films could be controlled via changes in the oxygen pressure. TEM analysis showed that the thickness of the deposited Zn_1-xMg_xO thin films was 50–75 nm. As the oxygen pressure increased, we found that one axis of the crystals did not show a very significant increase in the crystallization compared with that observed at low oxygen pressure. The X-ray diffraction peak intensity for the hexagonal-ZnMgO (002) plane increased relative to that for the cubic-ZnMgO (111) plane. The corresponding c-axis of the h-ZnMgO lattice constant increased from 5.141 to 5.148 Å, and the a-axis of the c-ZnMgO lattice constant decreased from 4.255 to 4.250 Å. EDX analysis showed that the Mg content in the mixed-phase ZnMgO films decreased significantly, from 54.25 to 46.96 at.%. As the oxygen pressure was increased from 100 to 150 mTorr, the absorption edge red-shifted from 3.96 to 3.81 eV; however, a film grown at the highest oxygen pressure tested here (200 mTorr).

Keywords: MgO, UV LED, ZnMgO, ZnO.

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Authors: Fred Lacy

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Electrical resistivity is a fundamental parameter of metals or electrical conductors. Since resistivity is a function of temperature, in order to completely understand the behavior of metals, a temperature dependent theoretical model is needed. A model based on physics principles has recently been developed to obtain an equation that relates electrical resistivity to temperature. This equation is dependent upon a parameter associated with the electron travel time before being scattered, and a parameter that relates the energy of the atoms and their separation distance. Analysis of the energy parameter reveals that the equation is optimized if the proportionality term in the equation is not constant but varies over the temperature range. Additional analysis reveals that the theoretical equation can be used to determine the mean free path of conduction electrons, the number of defects in the atomic lattice, and the ‘equivalent’ charge associated with the metallic bonding of the atoms. All of this analysis provides validation for the theoretical model and provides insight into the behavior of metals where performance is affected by temperatures (e.g., integrated circuits and temperature sensors).

Keywords: Callendar–van Dusen, conductivity, mean free path, resistance temperature detector, temperature sensor.

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Authors: Li Long, Thomas Ortlepp

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A theoretical model for the optimization of thermopile sensor performance is developed for thermoelectric-based infrared radiation detection. It is shown that the performance of polycrystalline silicon film thermopile sensor can be optimized according to the thermoelectric quality factor, sensor layer structure factor and sensor layout shape factor. Based on the properties of electrons, phonons, grain boundaries and their interactions, the thermoelectric quality factor of polycrystalline silicon is analyzed with the relaxation time approximation of Boltzmann transport equation. The model includes the effects of grain structure, grain boundary trap properties and doping concentration. The layer structure factor of sensor is analyzed with respect to infrared absorption coefficient. The effect of layout design is characterized with the shape factor, which is calculated for different sensor designs. Double layer polycrystalline silicon thermopile infrared sensors on suspended support membrane have been designed and fabricated with a CMOS-compatible process. The theoretical approach is confirmed with measurement results.

Keywords: Polycrystalline silicon film, relaxation time approximation, specific detectivity, thermal conductivity, thermopile infrared sensor.

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Authors: Nikhil Jain, Yang Xu, Bin Yu

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The material behavior of graphene, a single layer of carbon lattice, is extremely sensitive to its dielectric environment. We demonstrate improvement in electronic performance of graphene nanowire interconnects with full encapsulation by lattice-matching, chemically inert, 2D layered insulator hexagonal boron nitride (h- BN). A novel layer-based transfer technique is developed to construct the h-BN/MLG/h-BN heterostructures. The encapsulated graphene wires are characterized and compared with that on SiO2 or h-BN substrate without passivating h-BN layer. Significant improvements in maximum current-carrying density, breakdown threshold, and power density in encapsulated graphene wires are observed. These critical improvements are achieved without compromising the carrier transport characteristics in graphene. Furthermore, graphene wires exhibit electrical behavior less insensitive to ambient conditions, as compared with the non-passivated ones. Overall, h-BN/graphene/h- BN heterostructure presents a robust material platform towards the implementation of high-speed carbon-based interconnects.

Keywords: Two-dimensional nanosheet, graphene, hexagonal boron nitride, heterostructure, interconnects.

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Authors: Tomio Iwasaki, Yosuke Kawahito

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The adhesion strength and wettability at the interfaces between a polyetheretherketone (PEEK) resin and titanium dioxide (TiO2) have become more important because direct joining of PEEK resin and titanium (Ti), whose surface has usually the oxide (TiO2), is needed not only in vehicles such as airplanes, automobiles, and space vehicles, but also in medical devices such as implants. To realize strong joint between the PEEK resin and TiO2, the dependence of the adhesion strength and wettability on crystal orientations of rutile TiO2 were investigated by using molecular simulations. Molecular dynamics simulations were conducted by combining quantum-mechanics equation of electrons with Newton’s equation of motion of nuclear coordinates (atomic coordinates). By putting a PEEK-resin sphere on a rutile TiO2 surface and by heating the system to 650 K, the contact angles at the interfaces were calculated to evaluate the wettability. After the system is cooled to 300 K from 650 K, to evaluate the adhesin strength, the adhesive fracture energy is calculated as the difference between the energy of the PEEK-TiO2 attached state and that of the PEEK-TiO2 detached state. The results of the contact angles showed that PEEK resin on the TiO2(100) and that on the TiO2(001) surface has low wettability with large contact angles. On the other hand, PEEK resin on the TiO2(110) surface has high wettability with a small contact angle. The results of the adhesive fracture energies showed that the adhesion at the PEEK-resin/TiO2(100) and PEEK-resin/TiO2(001) interfaces are weak. On the other hand, the adhesion at the PEEK-resin/TiO2(110) interface is strong. To clarify the reason that the higher wettability and stronger adhesion are obtained at the PEEK/TiO2(110) interface than at the at the PEEK/TiO2(100) and PEEK/TiO2(001) interfaces, atomic configurations at the interfaces were visualized. The atomic configuration at the PEEK/TiO2(110) interface showed that the lattice-matched coherent interface is realized, and the atomic density is high. On the other hand, the atomic configuration at the PEEK/TiO2(001) interface showed the lattice-unmatched incoherent interface. The atomic configuration at the PEEK/TiO2(100) interface showed that the atomic density is very low although the lattice-matched interface is realized. Therefore, the lattice matching and the high atomic density at the PEEK/TiO2(001) interface are considered to be dominant factors in the high wettability and strong adhesion.

Keywords: Adhesion, direct joining, PEEK, TiO2, wettability.

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Authors: Andreas Körtge, Susanne Stählke, Regina Lange, Mario Birkholz, Mirko Fraschke, Katrin Schulz, Barbara Nebe, Patrick Elter

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A major challenge in biomaterials research is the regulation of protein adsorption which is a key factor for controlling the subsequent cell adhesion at implant surfaces. The aim of the present study was to control the adsorption of fibronectin (FN) and the attachment of MG-63 osteoblasts with an electronic nanostructure. Shallow doping line lattices with a period of 260 nm were produced for this purpose by implantation of phosphorous in silicon wafers. Protein coverage was determined after incubating the substrate with FN by means of an immunostaining procedure and the measurement of the fluorescence intensity with a TECAN analyzer. We observed an increased amount of adsorbed FN on the nanostructure compared to control substrates. MG-63 osteoblasts were cultivated for 24h on FN-incubated substrates and their morphology was assessed by SEM. Preferred orientation and elongation of the cells in direction of the doping lattice lines was observed on FN-coated nanostructures.

Keywords: Cell adhesion, electronic nanostructures, doping lattice, fibronectin, MG-63 osteoblasts, protein adsorption.

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Authors: Li Long, Thomas Ortlepp

Abstract:

The transport properties of carriers in polycrystalline silicon film affect the performance of polycrystalline silicon-based devices. They depend strongly on the grain structure, grain boundary trap properties and doping concentration, which in turn are determined by the film deposition and processing conditions. Based on the properties of charge carriers, phonons, grain boundaries and their interactions, the thermoelectric properties of polycrystalline silicon are analyzed with the relaxation time approximation of the Boltzmann transport equation. With this approach, thermal conductivity, electrical conductivity and Seebeck coefficient as a function of grain size, trap properties and doping concentration can be determined. Experiment on heavily doped polycrystalline silicon is carried out and measurement results are compared with the model.

Keywords: Conductivity, polycrystalline silicon, relaxation time approximation, Seebeck coefficient, thermoelectric property.

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Authors: Dhananjay C. Joshi, Jung-Hsin Lin

Abstract:

Protein-protein interactions (PPI) play a crucial role in many biological processes such as cell signalling, transcription, translation, replication, signal transduction, and drug targeting, etc. Structural information about protein-protein interaction is essential for understanding the molecular mechanisms of these processes. Structures of protein-protein complexes are still difficult to obtain by biophysical methods such as NMR and X-ray crystallography, and therefore protein-protein docking computation is considered an important approach for understanding protein-protein interactions. However, reliable prediction of the protein-protein complexes is still under way. In the past decades, several grid-based docking algorithms based on the Katchalski-Katzir scoring scheme were developed, e.g., FTDock, ZDOCK, HADDOCK, RosettaDock, HEX, etc. However, the success rate of protein-protein docking prediction is still far from ideal. In this work, we first propose a more practical measure for evaluating the success of protein-protein docking predictions,the rate of first success (RFS), which is similar to the concept of mean first passage time (MFPT). Accordingly, we have assessed the ZDOCK bound and unbound benchmarks 2.0 and 3.0. We also createda new benchmark set for protein-protein docking predictions, in which the complexes have experimentally determined binding affinity data. We performed free energy calculation based on the solution of non-linear Poisson-Boltzmann equation (nlPBE) to improve the binding mode prediction. We used the well-studied thebarnase-barstarsystem to validate the parameters for free energy calculations. Besides,thenlPBE-based free energy calculations were conducted for the badly predicted cases by ZDOCK and ZRANK. We found that direct molecular mechanics energetics cannot be used to discriminate the native binding pose from the decoys.Our results indicate that nlPBE-based calculations appeared to be one of the promising approaches for improving the success rate of binding pose predictions.

Keywords: protein-protein docking, protein-protein interaction, molecular mechanics energetics, Poisson-Boltzmann calculations

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