Search results for: molecular mechanics energetics

Authors: M. Azizur Rahman, Tamotsu Oomori

Abstract:

Calcite aCalcite and aragonite are the two common polymorphs of CaCO3 observed as biominerals. It is universal that the sea water contents a high Mg2+ (50mM) relative to Ca2+ (10mM). In vivo crystallization, Mg2+ inhibits calcite formation. For this reason, stony corals skeleton may be formed only aragonite crystals in the biocalcification. It is special in case of soft corals of which formed only calcite crystal; however, this interesting phenomenon, still uncharacterized in the marine environment, has been explored in this study using newly purified cell-free proteins isolated from the endoskeletal sclerites of soft coral. By recording the decline of pH in vitro, the control of CaCO3 nucleation and crystal growth by the cellfree proteins was revealed. Using Atomic Force Microscope, here we find that these endoskeletal cell-free proteins significantly design the morphological shape in the molecular-scale kinetics of crystal formation and those proteins act as surfactants to promote ion attachment at calcite steps.nd aragonite are the two common polymorphs of CaCO3 observed as biominerals. It is universal that the sea water contents a high Mg2+ (50mM) relative to Ca2+ (10mM). In vivo crystallization, Mg2+ inhibits calcite formation. For this reason, stony corals skeleton may be formed only aragonite crystals in the biocalcification. It is special in case of soft corals of which formed only calcite crystal; however, this interesting phenomenon, still uncharacterized in the marine environment, has been explored in this study using newly purified cell-free proteins isolated from the endoskeletal sclerites of soft coral. By recording the decline of pH in vitro, the control of CaCO3 nucleation and crystal growth by the cell-free proteins was revealed. Using Atomic Force Microscope, here we find that these endoskeletal cell-free proteins significantly design the morphological shape in the molecular-scale kinetics of crystal formation and those proteins act as surfactants to promote ion attachment at calcite steps. KeywordsBiomineralization, Calcite, Cell-free protein, Soft coral

Keywords: Biomineralization, Calcite, Cell-free protein, Soft coral

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Authors: Agnieszka Danek, Rafał Pokrzywa

Abstract:

Approximate tandem repeats in a genomic sequence are two or more contiguous, similar copies of a pattern of nucleotides. They are used in DNA mapping, studying molecular evolution mechanisms, forensic analysis and research in diagnosis of inherited diseases. All their functions are still investigated and not well defined, but increasing biological databases together with tools for identification of these repeats may lead to discovery of their specific role or correlation with particular features. This paper presents a new approach for finding approximate tandem repeats in a given sequence, where the similarity between consecutive repeats is measured using the Hamming distance. It is an enhancement of a method for finding exact tandem repeats in DNA sequences based on the Burrows- Wheeler transform.

Keywords: approximate tandem repeats, Burrows-Wheeler transform, Hamming distance, suffix array

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Authors: Weifeng Wang, Xianwei Zeng, Jianping Ding

Abstract:

Nanomaterials have attracted considerable attention during the last two decades, due to their unusual electrical, mechanical and other physical properties as compared with their bulky counterparts. The mechanical properties of nanostructured materials show strong size dependency, which has been explained within the framework of continuum mechanics by including the effects of surface stress. The size-dependent deformations of two-dimensional nanosized structures with surface effects are investigated in the paper by the finite element method. Truss element is used to evaluate the contribution of surface stress to the total potential energy and the Gurtin and Murdoch surface stress model is implemented with ANSYS through its user programmable features. The proposed approach is used to investigate size-dependent stress concentration around a nanosized circular hole and the size-dependent effective moduli of nanoporous materials. Numerical results are compared with available analytical results to validate the proposed modeling approach.

Keywords: Nanomaterials, finite element method, sizedependency, surface stress

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Authors: Surendran M, Palani G. S, Nagesh R. Iyer

Abstract:

Multi-site damage (MSD) has been a challenge to aircraft, civil and power plant structures. In real life components are subjected to cracking at many vulnerable locations such as the bolt holes. However, we do not consider for the presence of multiple cracks. Unlike components with a single crack, these components are difficult to predict. When two cracks approach one another, their stress fields influence each other and produce enhancing or shielding effect depending on the position of the cracks. In the present study, numerical studies on fracture analysis have been conducted by using the developed code based on the modified virtual crack closure integral (MVCCI) technique and finite element analysis (FEA) software ABAQUS for computing SIF of plates with multiple cracks. Various parametric studies have been carried out and the results have been compared with literature where ever available and also with the solution, obtained by using ABAQUS. By conducting extensive numerical studies expressions for SIF have been obtained for collinear cracks and non-aligned cracks.

Keywords: Crack interaction, Fracture mechanics, Multiple site damage, stress intensity factor, collinear cracks, non-aligned cracks.

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Authors: L. Dzierzbicka-Głowacka, M. Janecki

Abstract:

Dynamic of phytoplankton blooms in the Baltic Sea has been analyzed applying the numerical ecosystem model 3D CEMBS. The model consists of the hydrodynamic model (POP, version 2.1) and the ice model (CICE, version 4.0), which are imposed by the atmospheric data model (DATM7). The 3D model has an ecosystem module, activated in 2012 in the operational mode. The ecosystem model consists of 11 main variables: biomass of small-size phytoplankton and large-size phytoplankton and cyanobacteria, zooplankton biomass, dissolved and molecular detritus, dissolved oxygen concentration, as well as concentrations of nutrients, including: nitrates, ammonia, phosphates and silicates. The 3D-CEMBS model is an effective tool for solving problems related to phytoplankton blooms dynamic in the Baltic Sea

Keywords: Ecosystem model, phytoplankton, Baltic Sea

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Authors: Ahmed Shariful Alam, Abu Hena M. Mustafa Kamal, M. Abdul Rahman, M. Nasmus Sakib Khan Shabbir, Atiqul Islam

Abstract:

According to the rules of quantum mechanics there is a non-vanishing probability of for an electron to tunnel through a thin insulating barrier or a thin capacitor which is not possible according to the laws of classical physics. Tunneling of electron through a thin insulating barrier or tunnel junction is a random event and the magnitude of current flowing due to the tunneling of electron is very low. As the current flowing through a Single Electron Transistor (SET) is the result of electron tunneling through tunnel junctions of its source and drain the supply voltage requirement is also very low. As a result, the power consumption across a Single Electron Transistor is ultra-low in comparison to that of a MOSFET. In this paper simulations have been done with PSPICE for an inverter built with both SETs and MOSFETs. 35mV supply voltage was used for a SET built inverter circuit and the supply voltage used for a CMOS inverter was 3.5V.

Keywords: ITRS, enhancement type MOSFET, island, DC analysis, transient analysis, power consumption, background charge co-tunneling.

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Authors: Kourosh Nazarian

Abstract:

Many of the engineering materials, such as behavioral metals, have at least a certain level of linear behavior. It means that if the stresses are doubled, the deformations would be also doubled. In fact, these materials have linear elastic properties. Soils do not follow this law, for example, when compressed, soils become gradually tighter. On the surface of the ground, the sand can be easily deformed with a finger, but in high compressive stresses, they gain considerable hardness and strength. This is mainly due to the increase in the forces among the separate particles. Creeps also deform the soils under a constant load over time. Clay and peat soils have creep behavior. As a result of this phenomenon, structures constructed on such soils will continue their collapse over time. In this paper, the researchers analyzed and modeled the stresses and creeps in the southern plains of Kerman province in Iran through library-documentary, quantitative and software techniques, and field survey. The results of the modeling showed that these plains experienced severe stresses and had a collapse of about 26 cm in the last 15 years and also creep evidence was discovered in an area with a gradient of 3-6 degrees.

Keywords: Stress, creep, surface runoff.

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Authors: Fatiha Teklal, Bachir Kacimi, Arezki Djebbar

Abstract:

The study and application of composite materials are a truly interdisciplinary endeavor that has been enriched by contributions from chemistry, physics, materials science, mechanics and manufacturing engineering. The understanding of the interface (or interphase) in composites is the central point of this interdisciplinary effort. From the early development of composite materials of various nature, the optimization of the interface has been of major importance. Even more important, the ideas linking the properties of composites to the interface structure are still emerging. In our study, we need a direct characterization of the interface; the micromechanical tests we are addressing seem to meet this objective and we chose to use two complementary tests simultaneously. The microindentation test that can be applied to real composites and the drop test, preferred to the pull-out because of the theoretical possibility of studying systems with high adhesion (which is a priori the case with our systems). These two tests are complementary because of the principle of the model specimen used for both the first "compression indentation" and the second whose fiber is subjected to tensile stress called the drop test. Comparing the results obtained by the two methods can therefore be rewarding.

Keywords: Interface, micromechanics, pull-out, composite, fiber, matrix.

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Authors: Liping Zhou, Liang Bao, Yiqin Lin, Yimin Wei, Qinghua Wu

Abstract:

This article is devoted to the numerical solution of large-scale quadratic eigenvalue problems. Such problems arise in a wide variety of applications, such as the dynamic analysis of structural mechanical systems, acoustic systems, fluid mechanics, and signal processing. We first introduce a generalized second-order Krylov subspace based on a pair of square matrices and two initial vectors and present a generalized second-order Arnoldi process for constructing an orthonormal basis of the generalized second-order Krylov subspace. Then, by using the projection technique and the refined projection technique, we propose a restarted generalized second-order Arnoldi method and a restarted refined generalized second-order Arnoldi method for computing some eigenpairs of largescale quadratic eigenvalue problems. Some theoretical results are also presented. Some numerical examples are presented to illustrate the effectiveness of the proposed methods.

Keywords: Quadratic eigenvalue problem, Generalized secondorder Krylov subspace, Generalized second-order Arnoldi process, Projection technique, Refined technique, Restarting.

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Authors: J. Davoodi , J. Moradi

Abstract:

The aim of this research was to calculate the mechanical properties of Pd3Rh and PdRh3 ordered alloys. The molecular dynamics (MD) simulation technique was used to obtain temperature dependence of the energy, the Yong modulus, the shear modulus, the bulk modulus, Poisson-s ratio and the elastic stiffness constants at the isobaric-isothermal (NPT) ensemble in the range of 100-325 K. The interatomic potential energy and force on atoms were calculated by Quantum Sutton-Chen (Q-SC) many body potential. Our MD simulation results show the effect of temperature on the cohesive energy and mechanical properties of Pd3Rh as well as PdRh3 alloys. Our computed results show good agreement with the experimental results where they have been available.

Keywords: Pd-Rh alloy; Mechanical properties; Moleculardynamics simulation

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Authors: Wen Po Cheng, Chia Yun Chung, Ruey Fang Yu, Chao Feng Chen

Abstract:

The main objective of this research was to study the differences of aluminum hydrolytic products between two PACl preparation methods. These two methods were the acidification process of freshly formed amorphous Al(OH)₃ and the conventional alkalization process of aluminum chloride solution. According to Ferron test and ²⁷Al NMR analysis of those two PACl preparation procedures, the reaction rate constant (k) values and Al₁₃ percentage of acid addition process at high basicity value were both lower than those values of the alkaline addition process. The results showed that the molecular structure and size distribution of the aluminum species in both preparing methods were suspected to be significantly different at high basicity value.

Keywords: Polyaluminum chloride, Al13, amorphous aluminum hydroxide, Ferron test.

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Authors: M. Palizvan, M. H. Sadr, M. T. Abadi

Abstract:

The representative volume element (RVE) plays a central role in the mechanics of random heterogeneous materials with a view to predicting their effective properties. In this paper, a computational homogenization methodology, developed to determine effective linear elastic properties of composite materials, is extended to predict the effective nonlinear elastoplastic response of long fiber reinforced composite. Finite element simulations of volumes of different sizes and fiber volume fractures are performed for calculation of the overall response RVE. The dependencies of the overall stress-strain curves on the number of fibers inside the RVE are studied in the 2D cases. Volume averaged stress-strain responses are generated from RVEs and compared with the finite element calculations available in the literature at moderate and high fiber volume fractions. For these materials, the existence of an RVE is demonstrated for the sizes of RVE corresponding to 10–100 times the diameter of the fibers. In addition, the response of small size RVE is found anisotropic, whereas the average of all large ones leads to recover the isotropic material properties.

Keywords: Homogenization, periodic boundary condition, elastoplastic properties, RVE.

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Authors: I. F. Fiţigău, F. Peter, C. G. Boeriu

Abstract:

Five lignin samples were fractionated with Acetone/Water mixtures and the obtained fractions were subjected to extensive structural characterization, including Fourier Transform Infrared (FT-IR), Gel permeation Chromatography (GPC) and Phosphorus-31 NMR spectroscopy (31P-NMR). The results showed that for all studied lignins the solubility increases with the increment of the acetone concentration. Wheat straw lignin has the highest solubility in 90/10 (v/v) Acetone/Water mixture, 400 mg lignin being dissolved in 1 mL mixture. The weight average molecular weight of the obtained fractions increased with the increment of acetone concentration and thus with solubility. 31P-NMR analysis based on lignin modification by reactive phospholane into phosphitylated compounds was used to differentiate and quantify the different types of OH groups (aromatic, aliphatic, and carboxylic) found in the fractions obtained with 70/30 (v/v) Acetone/Water mixture.

Keywords: Lignin, fractionation, FT-IR, GPC, 31P-NMR.

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Authors: N. Hachemi, A. Nouani, A. Benchabane

Abstract:

The influence of cultivation factors such as content of ammonium sulfate, glucose and water in the culture medium and particle size of dry orange waste, on their bioconversion for pectinase production was studied using complete factorial design. A polygalacturonase (PG) was isolated using ion exchange chromatography under gradient elution 0-0,5 m/l NaCl (column equilibrate with acetate buffer pH 4,5), subsequently by sephadex G75 column chromatography was applied and the molecular weight was obtained about 51,28 KDa. Purified PG enzyme exhibits a pH and temperature optima of activity at 5 and 35°C respectively. Treatment of apple juice by purified enzyme extract yielded a clear juice, which was competitive with juice yielded by pure Sigma Aldrich Aspergillus niger enzyme.

Keywords: Bioconversion, orange wastes, optimization, pectinase.

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Authors: Farhad Asgari Mehrabadi, Mohammad Reza Khoshravan

Abstract:

In the present study, fracture behavior of woven fabric-reinforced glass/epoxy composite laminates under mode III crack growth was experimentally investigated and numerically modeled. Two methods were used for the calculation of the strain energy release rate: the experimental compliance calibration (CC) method and the Virtual Crack Closure Technique (VCCT). To achieve this aim ECT (Edge Crack Torsion) was used to evaluate fracture toughness in mode III loading (out of plane-shear) at different crack lengths. Load–displacement and associated energy release rates were obtained for various case of interest. To calculate fracture toughness JIII, two criteria were considered including non-linearity and maximum points in load-displacement curve and it is observed that JIII increases with the crack length increase. Both the experimental compliance method and the virtual crack closure technique proved applicable for the interpretation of the fracture mechanics data of woven glass/epoxy laminates in mode III.

Keywords: Mode III, Fracture, Composite, Crack growth Finite Element.

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Authors: Harpreet Kaur, Vinod Mishra, R. C. Mittal

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In this paper, we have proposed a Haar wavelet quasilinearization method to solve the well known Blasius equation. The method is based on the uniform Haar wavelet operational matrix defined over the interval [0, 1]. In this method, we have proposed the transformation for converting the problem on a fixed computational domain. The Blasius equation arises in the various boundary layer problems of hydrodynamics and in fluid mechanics of laminar viscous flows. Quasi-linearization is iterative process but our proposed technique gives excellent numerical results with quasilinearization for solving nonlinear differential equations without any iteration on selecting collocation points by Haar wavelets. We have solved Blasius equation for 1≤α ≤ 2 and the numerical results are compared with the available results in literature. Finally, we conclude that proposed method is a promising tool for solving the well known nonlinear Blasius equation.

Keywords: Boundary layer Blasius equation, collocation points, quasi-linearization process, uniform haar wavelets.

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Authors: K. Ratanapongleka, J. Phetsom

Abstract:

Extraction of laccase produced by L. polychrous in an aqueous two-phase system, composed of polyethylene glycol and phosphate salt at pH 7.0 and 250C was investigated. The effect of PEG molecular weight, PEG concentration and phosphate concentration was determined. Laccase preferentially partitioned to the top phase. Good extraction of laccase to the top phase was observed with PEG 4000. The optimum system was found in the system containing 12% w/w PEG 4000 and 16% w/w phosphate salt with KE of 88.3, purification factor of 3.0-fold and 99.1% yield. Some properties of the enzyme such as thermal stability, effect of heavy metal ions and kinetic constants were also presented in this work. The thermal stability decreased sharply with high temperature above 60 0C. The enzyme was inhibited by Cd2+, Pb2+, Zn2+ and Cu2+. The Vmax and Km values of the enzyme were 74.70 μmol/min/ml and 9.066 mM respectively.

Keywords: Aqueous Two Phase System, Laccase, Lentinuspolychrous,

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Authors: Yansong Zhang, Xueyuan Li, Junjie Zhou, Xufeng Yin, Shihua Yuan, Shuxian Liu

Abstract:

Aiming at the verification of control algorithms for skid-steering vehicles, a vehicle simulation model of 6×6 electric skid-steering unmanned vehicle was established based on Trucksim and Simulink. The original transmission and steering mechanism of Trucksim are removed, and the electric skid-steering model and a closed-loop controller for the vehicle speed and yaw rate are built in Simulink. The simulation results are compared with the ones got by theoretical formulas. The results show that the predicted tire mechanics and vehicle kinematics of Trucksim-Simulink simulation model are closed to the theoretical results. Therefore, it can be used as an effective approach to study the dynamic performance and control algorithm of skid-steering vehicle. In this paper, a method of motion control based on feed forward control is also designed. The simulation results show that the feed forward control strategy can make the vehicle follow the target yaw rate more quickly and accurately, which makes the vehicle have more maneuverability.

Keywords: Skid-steering, Trucksim-Simulink, feedforward control, dynamics.

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Authors: Jesús A. Pérez, Sam Coppieters, Dimitri Debruyne

Abstract:

In the past decade, the use of digital image correlation (DIC) techniques has increased significantly in the area of experimental mechanics, especially for materials behavior characterization. This non-contact tool enables full field displacement and strain measurements over a complete region of interest. The DIC algorithm requires a random contrast pattern on the surface of the specimen in order to perform properly. To create this pattern, the specimen is usually first coated using a white matt paint. Next, a black random speckle pattern is applied using any suitable method. If the applied paint coating is too thick, its top surface may not be able to exactly follow the deformation of the specimen, and consequently, the strain measurement might be underestimated. In the present article, a study of the influence of the paint thickness on the strain underestimation is performed for different strain levels. The results are then compared to typical paint coating thicknesses applied by experienced DIC users. A slight strain underestimation was observed for paint coatings thicker than about 30μm. On the other hand, this value was found to be uncommonly high compared to coating thicknesses applied by DIC users.

Keywords: Digital Image Correlation, paint coating thickness, strain.

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Authors: Olesia Mikhailova, Pavel Rovnaník

Abstract:

In the present work, metakaolin-based geopolymer including different polymer admixtures was studied. Different types of commercial polymer admixtures VINNAPAS^® and polyethylene glycol of different relative molecular weight were used as polymer admixtures. The main objective of this work is to investigate the influence of different types of admixtures on the properties of metakaolin-based geopolymer mortars considering their different dosage. Mechanical properties, such as flexural and compressive strength were experimentally determined. Also, study of the microstructure of selected specimens by using a scanning electron microscope was performed. The results showed that the specimen with addition of 1.5% of VINNAPAS^® 7016 F and 10% of polyethylene glycol 400 achieved maximum mechanical properties.

Keywords: Metakaolin, geopolymer, polymer admixtures, mechanical properties, microstructure.

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Authors: Juliana V. Pereira, Adriana S. M. Batista, Jefferson P. Nascimento, Clascídia A. Furtado, Luiz O. Faria

Abstract:

Exposure to ionizing radiation has been found to induce changes in poly(vinylidene fluoride) (PVDF) homopolymers. The high dose gamma irradiation process induces the formation of C=C and C=O bonds in its [CH₂-CF₂]_n main chain. The irradiation also provokes crosslinking and chain scission. All these radio-induced defects lead to changes in the PVDF crystalline structure. As a consequence, it is common to observe a decrease in the melting temperature (T_M) and melting latent heat (L_M) and some changes in its ferroelectric features. We have investigated the possibility of preparing nanocomposites of PVDF with graphene oxide (GO) through the radio-induction of molecular bonds. In this work, we discuss how the gamma radiation interacts with the nanocomposite crystalline structure.

Keywords: Gamma irradiation, grapheme oxide, nanocomposites, PVDF.

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Authors: Bhatti A., Nahavandi S., Hossny M.

Abstract:

Current advancements in nanotechnology are dependent on the capabilities that can enable nano-scientists to extend their eyes and hands into the nano-world. For this purpose, a haptics (devices capable of recreating tactile or force sensations) based system for AFM (Atomic Force Microscope) is proposed. The system enables the nano-scientists to touch and feel the sample surfaces, viewed through AFM, in order to provide them with better understanding of the physical properties of the surface, such as roughness, stiffness and shape of molecular architecture. At this stage, the proposed work uses of ine images produced using AFM and perform image analysis to create virtual surfaces suitable for haptics force analysis. The research work is in the process of extension from of ine to online process where interaction will be done directly on the material surface for realistic analysis.

Keywords: Haptics, AFM, force feedback, image analysis.

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Authors: Nilubon Kurubanjerdjit, Nattakarn Iam-On, Ka-Lok Ng

Abstract:

MicroRNAs are small non-coding RNA found in many different species. They play crucial roles in cancer such as biological processes of apoptosis and proliferation. The identification of microRNA-target genes can be an essential first step towards to reveal the role of microRNA in various cancer types. In this paper, we predict miRNA-target genes for lung cancer by integrating prediction scores from miRanda and PITA algorithms used as a feature vector of miRNA-target interaction. Then, machine-learning algorithms were implemented for making a final prediction. The approach developed in this study should be of value for future studies into understanding the role of miRNAs in molecular mechanisms enabling lung cancer formation.

Keywords: MicroRNA, miRNAs, lung cancer, machine learning, Naïve Bayes, SVM.

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Authors: Tao Qu, Chandra Prakash, Vikas Tomar

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The interfaces between organic and inorganic phases in natural materials have been shown to be a key factor contributing to their high performance. This work analyzes crack propagation in a 2-ply laminate subjected to uniaxial tensile mode-I crack propagation loading that has laminate properties derived based on biological material constituents (marine exoskeleton- chitin and calcite). Interfaces in such laminates are explicitly modeled based on earlier molecular simulations performed by authors. Extended finite element method and cohesive zone modeling based simulations coupled with theoretical analysis are used to analyze crack propagation. Analyses explicitly quantify the effect that interface mechanical property variation has on the delamination as well as the transverse crack propagation in examined 2-ply laminates.

Keywords: Chitin, composites, interfaces, fracture.

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Authors: Bhatti A., Nahavandi S., Hossny M.

Abstract:

Current advancements in nanotechnology are dependent on the capabilities that can enable nano-scientists to extend their eyes and hands into the nano-world. For this purpose, a haptics (devices capable of recreating tactile or force sensations) based system for AFM (Atomic Force Microscope) is proposed. The system enables the nano-scientists to touch and feel the sample surfaces, viewed through AFM, in order to provide them with better understanding of the physical properties of the surface, such as roughness, stiffness and shape of molecular architecture. At this stage, the proposed work uses of ine images produced using AFM and perform image analysis to create virtual surfaces suitable for haptics force analysis. The research work is in the process of extension from of ine to online process where interaction will be done directly on the material surface for realistic analysis.

Keywords: Haptics, AFM, force feedback, image analysis.

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Authors: Azli Abd. Razak, Yusli Yaakob, Mohd Nazir Ramli

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This study comprehensively simulate the use of k-ε model for predicting flow and heat transfer with measured flow field data in a stationary duct with elucidates on the detailed physics encountered in the fully developed flow region, and the sharp 180° bend region. Among the major flow features predicted with accuracy are flow transition at the entrance of the duct, the distribution of mean and turbulent quantities in the developing, fully developed, and sharp 180° bend, the development of secondary flows in the duct cross-section and the sharp 180° bend, and heat transfer augmentation. Turbulence intensities in the sharp 180° bend are found to reach high values and local heat transfer comparisons show that the heat transfer augmentation shifts towards the wall and along the duct. Therefore, understanding of the unsteady heat transfer in sharp 180° bends is important. The design and simulation are related to concept of fluid mechanics, heat transfer and thermodynamics. Simulation study has been conducted on the response of turbulent flow in a rectangular duct in order to evaluate the heat transfer rate along the small scale multiple rectangular duct

Keywords: Heat transfer, turbulence, rectangular duct, simulation.

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Authors: Y. Yudin, T. Krasikova, Y. Dorozhko, N. Currle-Linde

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Nowadays, HPC, Grid and Cloud systems are evolving very rapidly. However, the development of infrastructure solutions related to HPC is lagging behind. While the existing infrastructure is sufficient for simple cases, many computational problems have more complex requirements.Such computational experiments use different resources simultaneously to start a large number of computational jobs.These resources are heterogeneous. They have different purposes, architectures, performance and used software.Users need a convenient tool that allows to describe and to run complex computational experiments under conditions of HPC environment. This paper introduces a modularworkflow system called SEGL which makes it possible to run complex computational experiments under conditions of a real HPC organization. The system can be used in a great number of organizations, which provide HPC power. Significant requirements to this system are high efficiency and interoperability with the existing HPC infrastructure of the organization without any changes.

Keywords: HPC, Molecular Dynamics, Workflow Languages, Workflow Management.

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Authors: Jhalique Jane R. Fojas, Rizalinda L. De Leon, Lucille V. Abad

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The characterization of κ-carrageenan could provide a better understanding of its functions in biological, medical and industrial applications. Chemical and physical analyses of carrageenan from seaweeds, Euchema cottonii L., were done to offer information on its properties and the effects of Co-60 γ-irradiation on its thermochemical characteristics. The structural and morphological characteristics of κ-carrageenan were determined using scanning electron microscopy (SEM) while the composition, molecular weight and thermal properties were determined using attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR), gel permeation chromatography (GPC), thermal gravimetric analysis (TGA) and differential scanning calorimetry (DSC). Further chemical analysis was done using hydrogen-1 nuclear magnetic resonance (1H NMR) and functional characteristics in terms of biocompatibility were evaluated using cytotoxicity test.

Keywords: Biocompatibility, carrageenan, DSC, FTIR, GPC, irradiation, NMR, physicochemical, SEM, TGA.

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Authors: Tejeet Singh, Ishavneet Singh

Abstract:

The present study focused on carrying out the creep analysis in an isotropic thick-walled composite cylindrical pressure vessel composed of aluminum matrix reinforced with silicon-carbide in particulate form. The creep behavior of the composite material has been described by the threshold stress based creep law. The values of stress exponent appearing in the creep law were selected as 3, 5 and 8. The constitutive equations were developed using well known von-Mises yield criteria. Models were developed to find out the distributions of creep stress and strain rate in thick-walled composite cylindrical pressure vessels under internal pressure. In order to obtain the stress distributions in the cylinder, the equilibrium equation of the continuum mechanics and the constitutive equations are solved together. It was observed that the radial stress, tangential stress and axial stress increases along with the radial distance. The cross-over was also obtained almost at the middle region of cylindrical vessel for tangential and axial stress for different values of stress exponent. The strain rates were also decreasing in nature along the entire radius.

Keywords: Steady state creep, composite, cylinder, pressure.

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Authors: Byoung-Tak Zhang, Chan-Hoon Park

Abstract:

Hypernetworks are a generalized graph structure representing higher-order interactions between variables. We present a method for self-organizing hypernetworks to learn an associative memory of sentences and to recall the sentences from this memory. This learning method is inspired by the “mental chemistry" model of cognition and the “molecular self-assembly" technology in biochemistry. Simulation experiments are performed on a corpus of natural-language dialogues of approximately 300K sentences collected from TV drama captions. We report on the sentence completion performance as a function of the order of word-interaction and the size of the learning corpus, and discuss the plausibility of this architecture as a cognitive model of language learning and memory.

Keywords: Linguistic recall memory, sentence completion task, self-organizing hypernetworks, cognitive learning and memory.

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