Search results for: molecular beam epitaxy

Authors: Li Xu, Yang Hong, T. Zhao Wen

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Experimental results of many RC beam-column subassemblage indicate that slippage of longitudinal beam rebar within the joint and the shear deformation of joint core have significant influence on seismic behavior of the subassemblage. However, rigid joint assumption has been generally used in the seismic response analysis of RC frames, in which two kinds of inelastic deformation of joint have been ignored. Based on OpenSees platform, ‘Super Joint Element Model’ with more detailed inelastic mechanism is used to simulate the inelastic response of joints. Two finite element models of typical RC plane frame, namely considering or ignoring the inelastic deformation of joint respectively, were established and analyzed under seven strong earthquake waves. The simulated global and local inelastic deformations of the RC plane frame is shown and discussed. The analyses also confirm the security of the earthquake-resistant frame designed according to Chinese codes.

Keywords: frame structure, beam-column joint, longitudinal bar slippage, shear deformation, nonlinear analysis

Procedia PDF Downloads 384

Authors: Andrii Natochii

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The UA9 collaboration in the last two years has installed two different types of detectors to investigate the channeling effect in the bent silicon crystals with high-energy particles beam on the CERN accelerator facilities: Cherenkov detector CpFM and silicon pixel detector Timepix. In the current work, we describe the main performances of the Timepix detector operation at the SPS and H8 extracted beamline at CERN. We are presenting some detector calibration results and tuning. Our research topics also cover a cluster analysis algorithm for the particle hits reconstruction. We describe the optimal acquisition setup for the Timepix device and the edges of its functionality for the high energy and flux beam monitoring. The measurements of the crystal parameters are very important for the future bent crystal applications and needs a track reconstruction apparatus. Thus, it was decided to construct a short range (1.2 m long) particle telescope based on the Timepix sensors and test it at H8 SPS extraction beamline. The obtained results will be shown as well.

Keywords: beam monitoring, channeling, particle tracking, Timepix detector

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Authors: Petr Homola, Roman Růžek

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Laser beam micro-drilling (LBMD) is one of the most important non-contact machining processes of materials that are difficult to machine by means oeqf conventional machining methods used in various industries. The paper is focused on LBMD knock-down effect on Ti-6Al-4V (Grade 5) titanium alloy sheets properties. Two various process configurations were verified with a focus on laser damages in back-structure parts affected by the process. The effects of the LBMD on the material properties were assessed by means of tensile and fatigue tests and fracture surface analyses. Fatigue limit of LBMD configurations reached a significantly lower value between 15% and 30% of the static strength as compared to the reference raw material with 58% value. The farther back-structure configuration gives a two-fold fatigue life as compared to the closer LBMD configuration at a given stress applied.

Keywords: fatigue, fracture surface, laser beam micro-drilling, titanium alloy

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Authors: Paweł Stączek, Tomasz Plech, Aleksandra Strzelczyk, Katarzyna Dzitko, Monika Wujec, Edyta Kuśmierz, Piotr Paneth, Agata Paneth

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In this contribution, we will describe the inhibitory potency of nine thiosemicarbazide derivatives against bacterial type IIA topoisomerases, their antibacterial profile, and molecular modeling evaluation. We have found that one of the tested compounds, 4-benzoyl-1-(2-methyl-furan-3-ylcarbonyl) thiosemicarbazide, remarkably inhibits the activity of S. aureus DNA gyrase with the IC50 below 5 μM. Besides, this compound displays antibacterial activity on Staphylococcus spp. and E. faecalis at non-cytotoxic concentrations in mammalian cells, with minimal inhibitory concentrations (MICs) values at 25 μg/mL. Based on the enzymatic and molecular modeling studies we propose two factors, i.e. geometry of molecule and hydrophobic/hydrophilic balance as important molecular properties for developing thiosemicarbazide derivatives as potent Staphylococcus aureus DNA gyrase inhibitors.

Keywords: bioactivity, drug design, topoisomerase, molecular modeling

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Authors: Chadi Azoury, Assad Kallassy, Pierre Rahme

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In this paper, we consider the modal analysis of small frames. Firstly, we construct the 3D model using H8 elements and find the natural frequencies of the frame focusing our attention on the modes in the XY plane. Secondly, we construct the 2D model (plane stress model) using Q4 elements. We concluded that the results of both models are very close to each other’s. Then we formulate the stiffness matrix and the mass matrix of the 3-noded Timoshenko beam that is well suited for thick and short beams like in our case. Finally, we model the corners where the horizontal and vertical bar meet with a special matrix. The results of our new model (3-noded Timoshenko beam for the horizontal and vertical bars and a special element for the corners based on the Q4 elements) are very satisfying when performing the modal analysis.

Keywords: corner element, high-order Timoshenko beam, Guyan reduction, modal analysis of frames, rigid link, shear locking, and short beams

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Authors: O. Squillace, R. L. Thompson

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Migration of small molecules to, and across the surface of polymer matrices is a little-studied problem with important industrial applications. Tackifiers in adhesives, flavors in foods and binding agents in paints all present situations where the function of a product depends on the ability of small molecules to migrate through a polymer matrix to achieve the desired properties such as softness, dispersion of fillers, and to deliver an effect that is felt (or tasted) on a surface. It’s been shown that the chemical and molecular structure, surface free energies, phase behavior, close environment and compatibility of the system, influence the migrants’ motion. When differences in behavior, such as occurrence of segregation to the surface or not, are observed it is then of crucial importance to identify and get a better understanding of the driving forces involved in the process of molecular migration. In this aim, experience is meant to be allied with theory in order to deliver a validated theoretical and computational toolkit to describe and predict these phenomena. The systems that have been chosen for this study aim to address the effect of polarity mismatch between the migrants and the polymer matrix and that of a second migrant over the first one. As a non-polar resin polymer, polyvinyl acetate is used as the material to which more or less polar migrants (sorbitol, carvone, octanoic acid (OA), triacetin) are to be added. Through contact angle measurement a surface excess is seen for sorbitol (polar) mixed with PVAc as the surface energy is lowered compare to the one of pure PVAc. This effect is increased upon the addition of carvon or triacetin (non-polars). Surface micro-structures are also evidenced by atomic force microscopy (AFM). Ion beam analysis (Nuclear Reaction Analysis), supplemented by neutron reflectometry can accurately characterize the self-organization of surfactants, oligomers, aromatic molecules in polymer films in order to relate the macroscopic behavior to the length scales that are amenable to simulation. The nuclear reaction analysis (NRA) data for deuterated OA 20% shows the evidence of a surface excess which is enhanced after annealing. The addition of 10% triacetin, as a second migrant, results in the formation of an underlying layer enriched in triacetin below the surface excess of OA. The results show that molecules in polarity mismatch with the matrix tend to segregate to the surface, and this is favored by the addition of a second migrant of the same polarity than the matrix. As studies have been restricted to materials that are model supported films under static conditions in a first step, it is also wished to address the more challenging conditions of materials under controlled stress or strain. To achieve this, a simple rig and PDMS cell have been designed to stretch the material to a defined strain and to probe these mechanical effects by ion beam analysis and atomic force microscopy. This will make a significant step towards exploring the influence of extensional strain on surface segregation, flavor release in cross-linked rubbers.

Keywords: polymers, surface segregation, thin films, molecular migration

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Authors: Remzi Yildirim, Fatih. V. Çelebi, H. Haldun Göktaş, A. Behzat Şahin

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This study is about a single component cylindrical structured lens with gradient curve which we used for bending laser beams. It operates under atmospheric conditions and bends the laser beam independent of temperature, pressure, polarity, polarization, magnetic field, electric field, radioactivity, and gravity. A single piece cylindrical lens that can bend laser beams is invented. Lenses are made of transparent, tinted or colored glasses and used for undermining or absorbing the energy of the laser beams.

Keywords: laser, bending, lens, light, nonlinear optics

Procedia PDF Downloads 454

Authors: Srutirekha Giri, Manoranjan Sahoo, Anuradha Das, Pravanjan Mallick, Biswajit Mallick

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Ion Beam (IB) technique is a very powerful experimental technique for both material synthesis and material modifications. In this work, 3MeV proton beam was generated using the 3MV Tandem machine of the Institute of Physics, Bhubaneswar and extracted into air for the irradiation-induced modification purpose[1]. The polymeric material can be modeled for a three-phase system viz. crystalline(I), amorphous(II) and mesomorphic(III). So far, our knowledge is concerned. There are only few techniques reported for the synthesis of this third-phase(III) of polymer. The IB induced technique is one of them and has been reported very recently [2-4]. It was observed that by irradiating polyethylene terephthalate (PET) fiber at very low proton fluence, 10¹⁰ - 10¹² p/s, possess 2D mesophase structure. This was confirmed using X-ray diffraction technique. A low-intensity broad peak was observed at small angle of about 2θ =6º, when the fiber axis was mounted parallel to the X-ray direction. Such peak vanished in the diffraction spectrum when the fiber axis was mounted perpendicular to the beam direction. The appearance of this extra peak in a particular orientation confirms that the phase is 2-dimensionally oriented (mesophase). It is well known that the mesophase is a 2-dimensionally ordered structure but 3-dimensionally disordered. Again, the crystallite of the mesophase peak particle was measured about 3nm. The MeV proton-induced 2D mesophase patterning of nanocrystallites (3nm) of PET due to irradiation was observed within the above low fluence range and failed in high proton fluence. This is mainly due to the breaking of crystallites, radiation-induced thermal degradation, etc.

Keywords: Ion irradiation, mesophase, nanocrystallites, polymer

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Authors: Hai Hoang, Thanh Xuan Nguyen Thi, Guillaume Galliero

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Coarse-Grained (CG) molecular simulations have shown to be an efficient way to estimate thermophysical (static and dynamic) properties of fluids. Several strategies have been developed and reported in the literature for defining CG molecular models. Among them, those based on a top-down strategy (i.e. CG molecular models related to macroscopic observables), despite being heuristic, have increasingly gained attention. This is probably due to its simplicity in implementation and its ability to provide reasonable results for not only simple but also complex systems. Regarding simple Force-Fields associated with these CG molecular models, it has been found that the four parameters Mie chain model is one of the best compromises to describe thermophysical static properties (e.g. phase diagram, saturation pressure). However, parameterization procedures of these Mie-chain GC molecular models given in literature are generally insufficient to simultaneously provide static and dynamic (e.g. viscosity) properties. To deal with such situations, we have extended the corresponding states by using a quantity associated with the liquid viscosity. Results obtained from molecular simulations have shown that our approach is able to yield good estimates for both static and dynamic thermophysical properties for various real non-associating fluids. In addition, we will show that on simple (e.g. phase diagram, saturation pressure) and complex (e.g. thermodynamic response functions, thermodynamic energy potentials) static properties, results of our scheme generally provides improved results compared to existing approaches.

Keywords: coarse-grained model, mie potential, molecular simulations, thermophysical properties, phase equilibria

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Authors: Rayed Alyousef, Tim Topper, Adil Al-Mayah

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This paper presents results of an ongoing research program at University of Waterloo to study the effect of external FRP sheet wrap confinement along a lap splice of reinforced concrete (RC) beams on their fatigue bond strength. Fatigue loading of RC beams containing a lap splice resulted in an increase in the number and width of cracks, an increase in deflection and a decrease of the bond strength between the steel rebar and the surrounding concrete. The phase of the research described here consists of monotonic and fatigue tests of thirty two reinforced concrete beam with dimensions 2200⨉350⨉250 mm. Each beam was reinforced with two 20M bars lap spliced in the constant moment region of the tension zone and two 10M bars in the compression zone outside the constant moment region. The test variables were the presence or absence of a FRP wrapping, the type of the FRP wrapping (GFRP or CFRP), the type of loading and the fatigue load range. The test results for monotonic loading showed that the stiffness of all beams was almost same, but that the FRP sheet wrapping increased the bond strength and the deflection at ultimate load. All beams tested under fatigue loading failed by a bond failure except one CFRP wrapped beam that failed by fatigue of the main reinforcement. The FRP sheet increased the bond strength for all specimens under fatigue loading.

Keywords: lap splice, bond strength, fatigue loading, FRP

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Authors: Manel Boulakoud, Abdelkader Chouaih, Fodil Hamzaoui

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In the present work we are interested in the determination of the Molecular electrostatic potential (MEP) in Z-3N(2-Ethoxyphenyl), 2-N’(2-Ethoxyphenyl) imino thiazolidin-4-one molecule by ab initio and Density Functional Theory (DFT) in the ground state. The MEP is related to the electronic density and is a very useful descriptor in understanding sites for electrophilic attack and nucleophilic reactions as well as hydrogen bonding interactions. First, geometry optimization was carried out using Hartree–Fock (HF) and DFT methods with 6-311G(d,p) basis set. In order to get more information on the molecule, its stability has been analyzed by natural bond orbital (NBO) analysis. Mulliken population analyses have been calculated. Finally, the molecular electrostatic potential (MEP) and HOMO-LUMO energy levels have been performed. The calculated HOMO and LUMO energies show also the charge transfer within the molecule. The energy gap obtained is about 4 eV which explain the stability of the studied compound. The obtained molecular electrostatic potential from the two methods confirms the nature of the electron charge transfer at the molecular shell and locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: DFT, ab initio, HOMO-LUMO, organic compounds

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Authors: Efendi Zaenudin, Chien-Hung Huang, Ka-Lok Ng

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Essential genes play an important role in the survival of an organism. It has been shown that cancer-associated essential genes are genes necessary for cancer cell proliferation, where these genes are potential therapeutic targets. Also, it was demonstrated that mutations of the cancer-associated essential genes give rise to the resistance of immunotherapy for patients with tumors. In the present study, we focus on studying the biological effects of the essential genes from a network perspective. We hypothesize that one can analyze a biological molecular network by decomposing it into both three-node and four-node digraphs (subgraphs). These network subgraphs encode the regulatory interaction information among the network’s genetic elements. In this study, the frequency of occurrence of the subgraph-associated essential genes in a molecular network was quantified by using the statistical parameter, odds ratio. Biological effects of subgraph-associated essential genes are discussed. In summary, the subgraph approach provides a systematic method for analyzing molecular networks and it can capture useful biological information for biomedical research.

Keywords: biological molecular networks, essential genes, graph theory, network subgraphs

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Authors: H. Ozbasaran

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Lateral torsional buckling is a global stability loss which should be considered in the design of slender structural members under flexure about their strong axis. It is possible to compute the load which causes lateral torsional buckling of a beam by finite element analysis, however, closed form equations are needed in engineering practice. Such equations can be obtained by using energy method. Unfortunately, this method has a vital drawback. In lateral torsional buckling applications of energy method, a proper function for the critical lateral torsional buckling mode should be chosen which can be thought as the variation of twisting angle along the buckled beam. The accuracy of the results depends on how close is the chosen function to the exact mode. Since critical lateral torsional buckling mode of the cantilever I-beams varies due to material properties, section properties, and loading case, the hardest step is to determine a proper mode function. This paper presents an approximate function for critical lateral torsional buckling mode of doubly symmetric cantilever I-beams. Coefficient matrices are calculated for the concentrated load at the free end, uniformly distributed load and constant moment along the beam cases. Critical lateral torsional buckling modes obtained by presented function and exact solutions are compared. It is found that the modes obtained by presented function coincide with differential equation solutions for considered loading cases.

Keywords: buckling mode, cantilever, lateral-torsional buckling, I-beam

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Authors: Somayyeh Salari, Marziyeh Nayefi, Mohsen Sari, Mehdi Behgar

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This study was conducted to evaluate the effect of electron beam- irradiated cottonseed meal at a dose of 30 KGy on carcass characteristics and some blood parameters of broiler chicks. Various levels of cottonseed meal (CSM) (0, 12, and 24%, radiation and no radiation) were used with 5 dietary treatments, 4 replicates and 10 birds of each for 42 days in completely randomized design. At 42 d of age, two birds per pen were randomly selected for determination of carcass characteristics and blood parameters. Relative weights of liver, gastrointestinal tract (GI), pancreatic, gizzard and abdominal fat were increased with increasing levels of CSM in the diet (p<0/05). Glucose, cholesterol, HDL, triglyceride, and phosphorous concentrations increased and LDL concentration decreased as the dietary CSM levels increased (p<0/05). But radiation had not significant effect on blood parameters. Electron irradiation seems to be a good procedure to improve the nutritional quality of CSM but it seems higher dose of it was needed to improve blood parameters of chickens.

Keywords: blood parameters, carcass characteristics, cottonseed meal, electron beam

Procedia PDF Downloads 452

Authors: Anton A. Bykov, Irina O. Glot, Igor N. Shardakov, Alexey P. Shestakov

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This paper presents the results of experimental and theoretical investigations of the mechanisms of crack formation in reinforced concrete beams subjected to quasi-static bending. The boundary-value problem has been formulated in the framework of brittle fracture mechanics and has been solved by using the finite-element method. Numerical simulation of the vibrations of an uncracked beam and a beam with cracks of different size serves to determine the pattern of changes in the spectrum of eigenfrequencies observed during crack evolution. Experiments were performed on the sequential quasistatic four-point bending of the beam leading to the formation of cracks in concrete. At each loading stage, the beam was subjected to an impulse load to induce vibrations. Two stages of cracking were detected. At the first stage the conservative process of deformation is realized. The second stage is an active cracking, which is marked by a sharp change in eingenfrequencies. The boundary of a transition from one stage to another is well registered. The vibration behavior was examined for the beams strengthened by carbon-fiber sheet before loading and at the intermediate stage of loading after the grouting of initial cracks. The obtained results show that the vibrodiagnostic approach is an effective tool for monitoring of cracking and for assessing the quality of measures aimed at strengthening concrete structures.

Keywords: crack formation, experiment, mathematical modeling, reinforced concrete, vibrodiagnostics

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Authors: Eqqab Maree, Habil Jurgen Bast, Zana K. Shakir

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Passive damping, once properly characterized and incorporated into the structure design is an autonomous mechanism. Passive damping can be achieved by applying layers of a polymeric material, called viscoelastic layers (VEM), to the base structure. This type of configuration is known as free or unconstrained layer damping treatment. A shear or constrained damping treatment uses the idea of adding a constraining layer, typically a metal, on top of the polymeric layer. Constrained treatment is a more efficient form of damping than the unconstrained damping treatment. In constrained damping treatment a sandwich is formed with the viscoelastic layer as the core. When the two outer layers experience bending, as they would if the structure was oscillating, they shear the viscoelastic layer and energy is dissipated in the form of heat. This form of energy dissipation allows the structural oscillations to attenuate much faster. The purpose behind this study is to predict damping effects by using two methods of passive viscoelastic constrained layer damping. First method is Euler-Bernoulli beam theory; it is commonly used for predicting the vibratory response of beams. Second method is Finite Element software packages provided in this research were obtained by using two-dimensional solid structural elements in ANSYS14 specifically eight nodded (SOLID183) and the output results from ANSYS 14 (SOLID183) its damped natural frequency values and mode shape for first five modes. This method of passive damping treatment is widely used for structural application in many industries like aerospace, automobile, etc. In this paper, take a steel cantilever sandwich beam with viscoelastic core type 3M-468 by using methods of passive viscoelastic constrained layer damping. Also can proved that, the percentage reduction of modal frequency between undamped and damped steel sandwich cantilever beam 8mm thickness for each mode is very high, this is due to the effect of viscoelastic layer on damped beams. Finally this types of damped sandwich steel cantilever beam with viscoelastic materials core type (3M468) is very appropriate to use in automotive industry and in many mechanical application, because has very high capability to reduce the modal vibration of structures.

Keywords: steel cantilever, sandwich beam, viscoelastic materials core type (3M468), ANSYS14, Euler-Bernoulli beam theory

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Authors: Ali Raheli, Rahim Habibifar, Behzad Mohammadi-Alasti, Mahdi Abbasgholipour

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This paper presents vibration behavior of a FGM micro-beam and its pull-in instability under a nonlinear electrostatic pressure. An exponential function has been applied to show the continuous gradation of the properties along thickness. Nonlinear integro-differential-electro-mechanical equation based on Euler–Bernoulli beam theory has been derived. The governing equation in the static analysis has been solved using Step-by-Step Linearization Method and Finite Difference Method. Fixed points or equilibrium positions and singular points have been shown in the state control space. In order to find the response to a step DC voltage, the nonlinear equation of motion has been solved using Galerkin-based reduced-order model and time histories and phase portrait for different applied voltages have been shown. The effects of electrostatic pressure on stability of FGM micro-beams having various amounts of the ceramic constituent have been investigated.

Keywords: FGM, MEMS, nonlinear vibration, electrical, dynamic pull-in voltage

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Authors: Y. Megrous, A. Chouaih, F. Hamzaoui

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The crystal structure of 4-Methyl-7-(salicylideneamino)coumarin C17H13NO3has been determined using X-ray diffraction to establish the configuration and stereochemistry of the molecule. This crystal is characterized by its nolinear activity. The molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment in-crystal have been determined in order to understand the nature of inter-and intramolecular charge transfer. The study present the thermal motion and the structural analysis obtained from the least-square refinement on F2,this study has also allowed us to determine the electrostatic potential and therefore locate the electropositive part and the electronegative part in molecular scale of the title compound.

Keywords: electron charge density, net atomic charge, molecular dipole moment, X-ray diffraction

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Authors: Puneet Kumar, Jonnalagadda Srinivas

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The authors report here vibration and buckling analysis of functionally graded carbon nanotube-polymer composite (FG-CNTPC) beams under hygro-thermo-mechanical environments using higher order shear deformation theory. The material properties of CNT and polymer matrix are often affected by temperature and moisture content. A micromechanical model with agglomeration effect is employed to compute the elastic, thermal and moisture properties of the composite beam. The governing differential equation of FG-CNTRPC beam is developed using higher-order shear deformation theory to account shear deformation effects. The elastic, thermal and hygroscopic strain terms are derived from variational principles. Moreover, thermal and hygroscopic loads are determined by considering uniform, linear and sinusoidal variation of temperature and moisture content through the thickness. Differential equations of motion are formulated as an eigenvalue problem using appropriate displacement fields and solved by using finite element modeling. The obtained results of natural frequencies and critical buckling loads show a good agreement with published data. The numerical illustrations elaborate the dynamic as well as buckling behavior under uniaxial load for different environmental conditions, boundary conditions and volume fraction distribution profile, beam slenderness ratio. Further, comparisons are shown at different boundary conditions, temperatures, degree of moisture content, volume fraction as well as agglomeration of CNTs, slenderness ratio of beam for different shear deformation theories.

Keywords: hygrothermal effect, free vibration, buckling load, agglomeration

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Authors: A. M. Halahla, M. H. Baluch, M. K. Rahman, A. H. Al-Gadhib, M. N. Akhtar

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In the present study, 3D simulation of a typical exterior (RC) beam–column joint (BCJ) strengthened with carbon fiber-reinforced plastic (CFRP) sheet are carried out. Numerical investigations are performed using a nonlinear finite element ( FE) analysis by incorporating damage plasticity model (CDP), for material behaviour the concrete response in compression, tension softening were used, linear plastic with isotropic hardening for reinforcing steel, and linear elastic lamina material model for CFRP sheets using the commercial FE software ABAQUS. The numerical models developed in the present study are validated with the results obtained from the experiment under monotonic loading using the hydraulic Jack in displacement control mode. The experimental program includes casting of deficient BCJ loaded to failure load for both un-strengthened and strengthened BCJ. The failure mode, and deformation response of CFRP strengthened and un-strengthened joints and propagation of damage in the components of BCJ are discussed. Finite element simulations are compared with the experimental result and are noted to yield reasonable comparisons. The damage plasticity model was able to capture with good accuracy of the ultimate load and the mode of failure in the beam column joint.

Keywords: reinforced concrete, exterior beam-column joints, concrete damage plasticity model, computational simulation, 3-D finite element model

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Authors: Saad Nawaz, Yu Gang, Baber Saeed Olakh, M. Bilal Awan

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Owing to its exceptional performance and precision, laser drilling is being widely used in modern manufacturing industries. This experimental study mainly addressed the defocusing of laser beam along with different operational currents. The performance has been evaluated in terms of tapering phenomena, entrance and exit diameters etc. The operational currents have direct influence on laser power which ultimately affected the shape of the drilled hole. Different operational currents in low, medium and high ranges are used for laser drilling of 18CrNi8. Experiment results have depicted that there is an increase in entrance diameter with an increase in defocusing distance. However, the exit diameter first decreases and then increases with respect to increasing defocusing length. The evolution of drilled hole from tapered to straight hole has been explained with defocusing at different levels. The optimum parametric combinations for attaining perfect shape of drilled hole is proposed along with lower heat treatment effects for higher process efficiency.

Keywords: millisecond laser, defocusing beam, operational current, keyhole profile, recast layer

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Authors: I-Ling Chang, Jer-An Chen

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The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: energy minimization, fracture, graphene, molecular mechanics

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Authors: Jing Zhao, Yongqing Bai, Qiaofang Shi, Huaihao Zhang

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Advances in software technology enable computational chemistry to be commonly applied in various research fields, especially in pedagogy. Thus, in order to expand and improve experimental instructions of computational chemistry for undergraduates, we designed an introductory experiment—research on acrylamide molecular structure and physicochemical properties. Initially, students construct molecular models of acrylamide and polyacrylamide in Gaussian and Materials Studio software respectively. Then, the infrared spectral data, atomic charge and molecular orbitals of acrylamide as well as solvation effect of polyacrylamide are calculated to predict their physicochemical performance. At last, rheological experiments are used to validate these predictions. Through the combination of molecular simulation (performed on Gaussian, Materials Studio) with experimental verification (rheology experiment), learners have deeply comprehended the chemical nature of acrylamide and polyacrylamide, achieving good learning outcomes.

Keywords: upper-division undergraduate, computer-based learning, laboratory instruction, molecular modeling

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Authors: Sakina Fatima, Joseph-Patrick W. E. Clarke, Patricia A. Thibault, Subha Kalyaanamoorthy, Michael Levin, Aravindhan Ganesan

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Heteronuclear ribonucleoprotein (hnRNPA1 or A1) is associated with the pathology of different diseases, including neurological disorders and cancers. In particular, the aggregation and dysfunction of A1 have been identified as a critical driver for neurodegeneration (NDG) in Multiple Sclerosis (MS). Structurally, A1 includes a low-complexity domain (LCD) and two RNA-recognition motifs (RRMs), and their interdomain coordination may play a crucial role in A1 aggregation. Previous studies propose that RNA-inhibitors or nucleoside analogs that bind to RRMs can potentially prevent A1 self-association. Therefore, molecular-level understanding of the structures, dynamics, and nucleotide interactions with A1 RRMs can be useful for developing therapeutics for NDG in MS. In this work, a combination of computational modelling and biochemical experiments were employed to analyze a set of RNA-A1 RRM complexes. Initially, the atomistic models of RNA-RRM complexes were constructed by modifying known crystal structures (e.g., PDBs: 4YOE and 5MPG), and through molecular docking calculations. The complexes were optimized using molecular dynamics simulations (200-400 ns), and their binding free energies were computed. The binding affinities of the selected complexes were validated using a thermal shift assay. Further, the most important molecular interactions that contributed to the overall stability of the RNA-A1 RRM complexes were deduced. The results highlight that adenine and guanine are the most suitable nucleotides for high-affinity binding with A1. These insights will be useful in the rational design of nucleotide-analogs for targeting A1 RRMs.

Keywords: hnRNPA1, molecular docking, molecular dynamics, RNA-binding proteins

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Authors: A. Kyprianou, A. Tjirkallis

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Condition monitoring of structures in service is very important as it provides information about the risk of damage development. One of the essential constituents of structural condition monitoring is the damage detection methodology. In the context of condition monitoring of in service structures a damage detection methodology analyses data obtained from the structure while it is in operation. Usually, this means that the data could be affected by operational and environmental conditions in a way that could mask the effects of a possible damage on the data. This, depending on the damage detection methodology, could lead to either false alarms or miss existing damages. In this article a damage detection methodology that is based on the Spatio-temporal continuous wavelet transform (SPT-CWT) analysis of a sequence of experimental time responses of a cantilever beam is proposed. The cantilever is subjected to white and pink noise excitation to simulate different operating conditions. In addition, in order to simulate changing environmental conditions, the cantilever is subjected to heating by a heat gun. The response of the cantilever beam is measured by a high-speed camera. Edges are extracted from the series of images of the beam response captured by the camera. Subsequent processing of the edges gives a series of time responses on 439 points on the beam. This sequence is then analyzed using the SPT-CWT to identify damage. The algorithm proposed was able to clearly identify damage under any condition when the structure was excited by white noise force. In addition, in the case of white noise excitation, the analysis could also reveal the position of the heat gun when it was used to heat the structure. The analysis could identify the different operating conditions i.e. between responses due to white noise excitation and responses due to pink noise excitation. During the pink noise excitation whereas damage and changing temperature were identified it was not possible to clearly identify the effect of damage from that of temperature. The methodology proposed in this article for damage detection enables the separation the damage effect from that due to temperature and excitation on data obtained from measurements of a cantilever beam. This methodology does not require information about the apriori state of the structure.

Keywords: spatiotemporal continuous wavelet transform, damage detection, data normalization, varying temperature

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Authors: Shaila Bahl, S. P. Lochab, Pratik Kumar

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Nanotechnology and nanomaterials have attracted researchers from different fields, especially from the field of luminescence. Recent studies on various luminescent nanomaterials have shown their relevance in dosimetry of ionizing radiations for the measurements of high doses using the Thermoluminescence (TL) technique, where the conventional microcrystalline phosphors saturate. Ion beams have been used for diagnostic and therapeutic purposes due to their favorable profile of dose deposition at the end of the range known as the Bragg peak. While dealing with human beings, doses from these beams need to be measured with great precision and accuracy. Henceforth detailed investigations of suitable thermoluminescent dosimeters (TLD) for dose verification in ion beam irradiation are required. This paper investigates the TL response of nanocrystalline BaSO4 doped with Eu to 85 MeV carbon beam. The synthesis was done using Co-precipitation technique by mixing Barium chloride and ammonium sulphate solutions. To investigate the crystallinity and particle size, analytical techniques such as X-ray diffraction (XRD) and Transmission electron microscopy (TEM) were used which revealed the average particle sizes to 45 nm with orthorhombic structure. Samples in pellet form were irradiated by 85 MeV carbon beam in the fluence range of 1X1010-5X1013. TL glow curves of the irradiated samples show two prominent glow peaks at around 460 K and 495 K. The TL response is linear up to 1X1013 fluence after which saturation was observed. The wider linear TL response of nanocrystalline BaSO4: Eu and low fading make it a superior candidate as a dosimeter to be used for detecting the doses of carbon beam.

Keywords: radiation, dosimetry, carbon ions, thermoluminescence

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Authors: Bing–Jing Zhao, Chang-Kui Liu, Hong Wang, Min Hu

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Electron beam rapid manufacturing (EBRM) or Selective laser melting is an additive manufacturing process that uses 3D CAD data as a digital information source and energy in the form of a high-power laser beam or electron beam to create three-dimensional metal parts by fusing fine metallic powders together.Object:The present study was conducted to evaluate the mechanical properties ,the phase transformation,the corrosivity and the biocompatibility of Ti-6Al-4V by EBRM,SLM and forging technique.Method: Ti-6Al-4V alloy standard test pieces were manufactured by EBRM, SLM and forging technique according to AMS4999,GB/T228 and ISO 10993.The mechanical properties were analyzed by universal test machine. The phase transformation was analyzed by X-ray diffraction and scanning electron microscopy. The corrosivity was analyzed by electrochemical method. The biocompatibility was analyzed by co-culturing with mesenchymal stem cell and analyzed by scanning electron microscopy (SEM) and alkaline phosphatase assay (ALP) to evaluate cell adhesion and differentiation, respectively. Results: The mechanical properties, the phase transformation, the corrosivity and the biocompatibility of Ti-6Al-4V by EBRM、SLM were similar to forging and meet the mechanical property requirements of AMS4999 standard. a­phase microstructure for the EBM production contrast to the a’­phase microstructure of the SLM product. Mesenchymal stem cell adhesion and differentiation were well. Conclusion: The property of the Ti-6Al-4V alloy manufactured by EBRM and SLM technique can meet the medical standard from this study. But some further study should be proceeded in order to applying well in clinical practice.

Keywords: 3D printing, Electron Beam Rapid Manufacturing (EBRM), Selective Laser Melting (SLM), Computer Aided Design (CAD)

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Authors: Harmonis Rante, Rudy Djamaluddin, Herman Parung, Victor Sampebulu

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Many research of FRP strengthening on beam-column joint have been done. They used FRP as a strengthening material but not as a connection method. This paper presents a result of experimental-study on connection method of precast beam-column using CFRP sheet to investigate the possibility of CFRP sheet to be a connecting material. Six specimens were prepared and tested to investigate the behavior of CFRP-s connection capacity. The performance of two-connection method is presented in this paper. Three specimens have been tested so far, they were specimen without belt, specimen using one belt and monolith specimen as a control specimen. Result indicated that FRP joint system without belt reached higher capacity than joint system using one belt, but both are lower than monolith joint. Capacity of joint system without belt is 90.6% and 62.5% for the joint system using one belt, respectively compared to the control specimen.

Keywords: belt, CFRP-s, connection method, strengthening

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Authors: Aitor Bilbao, Dragos Axinte, John Billingham

Abstract:

The inverse problem in Energy Beam (EB) Processes consists of defining the control parameters, in particular the 2D beam path (position and orientation of the beam as a function of time), to arrive at a prescribed solution (freeform surface). This inverse problem is well understood for conventional machining, because the cutting tool geometry is well defined and the material removal is a time independent process. In contrast, EB machining is achieved through the local interaction of a beam of particular characteristics (e.g. energy distribution), which leads to a surface-dependent removal rate. Furthermore, EB machining is a time-dependent process in which not only the beam varies with the dwell time, but any acceleration/deceleration of the machine/beam delivery system, when performing raster paths will influence the actual geometry of the surface to be generated. Two different EB processes, Abrasive Water Machining (AWJM) and Pulsed Laser Ablation (PLA), are studied. Even though they are considered as independent different technologies, both can be described as time-dependent processes. AWJM can be considered as a continuous process and the etched material depends on the feed speed of the jet at each instant during the process. On the other hand, PLA processes are usually defined as discrete systems and the total removed material is calculated by the summation of the different pulses shot during the process. The overlapping of these shots depends on the feed speed and the frequency between two consecutive shots. However, if the feed speed is sufficiently slow compared with the frequency, then consecutive shots are close enough and the behaviour can be similar to a continuous process. Using this approximation a generic continuous model can be described for both processes. The inverse problem is usually solved for this kind of process by simply controlling dwell time in proportion to the required depth of milling at each single pixel on the surface using a linear model of the process. However, this approach does not always lead to the good solution since linear models are only valid when shallow surfaces are etched. The solution of the inverse problem is improved by using a discrete adjoint optimization algorithm. Moreover, the calculation of the Jacobian matrix consumes less computation time than finite difference approaches. The influence of the dynamics of the machine on the actual movement of the jet is also important and should be taken into account. When the parameters of the controller are not known or cannot be changed, a simple approximation is used for the choice of the slope of a step profile. Several experimental tests are performed for both technologies to show the usefulness of this approach.

Keywords: abrasive waterjet machining, energy beam processes, inverse problem, pulsed laser ablation

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Authors: Iyd Eqqab Maree, Habil Jurgen Bast

Abstract:

Vibration control of machines and structures incorporating viscoelastic materials in suitable arrangement is an important aspect of investigation. The use of viscoelastic layers constrained between elastic layers is known to be effective for damping of flexural vibrations of structures over a wide range of frequencies. The energy dissipated in these arrangements is due to shear deformation in the viscoelastic layers, which occurs due to flexural vibration of the structures. Multilayered cantilever sandwich beam like structures can be used in aircrafts and other applications such as robot arms for effective vibration control. These members may experience parametric instability when subjected to time dependant forces. The theory of dynamic stability of elastic systems deals with the study of vibrations induced by pulsating loads that are parametric with respect to certain forms of deformation. The purpose of the present work is to investigate the dynamic stability of a three layered symmetric sandwich beam (Drone Aircraft wings ) subjected to an end periodic axial force . Equations of motion are derived using finite element method (MATLAB software). It is observed that with increase in core thickness parameter fundamental buckling load increases. The fundamental resonant frequency and second mode frequency parameter also increase with increase in core thickness parameter. Fundamental loss factor and second mode loss factor also increase with increase in core thickness parameter. Increase in core thickness parameter enhances the stability of the beam. With increase in core loss factor also the stability of the beam enhances. There is a very good agreement of the experimental results with the theoretical findings.

Keywords: steel cantilever beam, viscoelastic material core, loss factor, transition region, MATLAB R2011a

Procedia PDF Downloads 448