• Bulletin of the Korean Chemical Society
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• 제24권11호
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• pp.1649-1654
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• 2003

We have investigated substituent effect on the stabilization energies, and nucleus-independent chemical shifts of pentafulvalenes and on the electronic structures of the corresponding polypentafulvalenes to design environmentally stable semiconductive or conductive polymers. Geometrical optimizations of the molecules were carried out at the density functional level of theory with B3LYP hybrid functional and 6-311+G(d) basis set. Stabilization energies were estimated using isodesmic and homodesmotic reactions. As a criterion of aromaticity nucleus-independent chemical shifts of the molecules were computed using GIAO approach. For the polymers the geometrical parameters were optimized through AM1 band calculations and the electronic structures were obtained through modified extended Huckel band calculations. It is found that strong electronwithdrawing substituents increase isodesmic and homodesmotic stabilization energies of pentafulvalene, though it does not increase the aromaticity. Nitro-substituted pentafulvalene is estimated to have stabilization energy as much as azulene. However, substitution either with electron-donating groups or with electronwithdrawing groups does not significantly affect the electronic structures of polypentafulvalene and poly (vinylenedioxypentafulvalene).

• Bulletin of the Korean Chemical Society
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• 제17권9호
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• pp.849-853
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• 1996

Hetero Dieis-Alder reactions containing phosphorus atom at various positions of diene and dienophile as well as standard Dieis-Alder reaction between ethylene and cis-l,3-butadiene have been studied using ab initio method. Activation energy showed a good linear relationship with the FMO energy gap between diene and dienophile, which can be normally used to explain Dieis-Alder reactivity. Since π-bond cleavage and σ-bonds formation occur concertedly at the TS, geometrical distortion of diene and dienophile from the reactant to the transition state is the source of barrier. Based on the linear correlations between activation barrier and deformation energy, and between deformation energy and π-bond order change, it was concluded that the activation barrier arises mainly from the breakage of π-bonds in diene and dienophile. Stabilization due to favorable orbital interaction is relatively small. The geometrical distortions raise MO levels of the TS, which is the origin of the activation energy. The lower barrier for the reactions of phosphorus containing dienophile (reactions C, D, and E) can be explained by the electronegativity effect of the phosphorus atom.

• Structural Engineering and Mechanics
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• 제35권3호
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• pp.349-364
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• 2010

The impact behaviour and the impact-induced damage in laminated composite cylindrical shell subjected to transverse impact by a foreign object are studied using three-dimensional non-linear transient dynamic finite element formulation. A layered version of 20 noded hexahedral element incorporating geometrical non-linearity is developed based on total Langragian approach. Non-linear system of equations resulting from non-linear strain displacement relation and non-linear contact loading are solved using Newton-Raphson incremental-iterative method. Some example problems of graphite/epoxy cylindrical shell panels are considered with variation of impactor and laminate parameters and influence of geometrical non-linear effect on the impact response and the resulting damage is investigated.

• International Journal of Naval Architecture and Ocean Engineering
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• 제6권1호
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• pp.39-59
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• 2014

Nowadays aluminum stiffened plates are one of the major constituents of the marine structures, especially high-speed vessels. On one hand, these structures are subject to various forms of loading in the harsh sea environment, like hydrostatic lateral pressures and in-plane compression. On the other hand, fusion welding is often used to assemble those panels. The common marine aluminum alloys in the both 5,000 and 6,000 series, however, lose a remarkable portion of their load carrying capacity due to welding. This paper presents the results of sophisticated finite-element investigations considering both geometrical and mechanical imperfections. The tested models were those proposed by the ultimate strength committee of $15^{th}$ ISSC. The presented data illuminates the effects of welding on the strength of aluminum plates under above-mentioned load conditions.

• Structural Engineering and Mechanics
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• 제88권4호
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• pp.355-368
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• 2023

Employing the non-local strain gradient theory (NSGT), this paper investigates the nonlinear resonance characteristics of functionally graded material (FGM) nanoshells with initial geometric imperfection for the first time. The effective material properties of the porous FGM nanoshells with even distribution of porosities are estimated by a modified power-law model. With the guidance of Love's thin shell theory and considering initial geometric imperfection, the strain equations of the shells are obtained. In order to characterize the small-scale effect of the nanoshells, the nonlocal parameter and strain gradient parameter are introduced. Subsequently, the Euler-Lagrange principle was used to derive the motion equations. Considering three boundary conditions, the Galerkin principle combined with the modified Lindstedt Poincare (MLP) method are employed to discretize and solve the motion equations. Finally, the effects of initial geometric imperfection, functional gradient index, strain gradient parameters, non-local parameters and porosity volume fraction on the nonlinear resonance of the porous FGM nanoshells are examined.

• Advances in nano research
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• 제7권6호
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• pp.419-429
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• 2019

The effect of an increasing percentage of nanofiller (glass cenosphere) with Glass/Epoxy hybrid composite curved panels modeled mathematically using the multiscale concept and subsequent numerical eigenvalues of different geometrical configurations (cylindrical, spherical, elliptical, hyperboloid and flat) predicted in this research article. The numerical model of Glass/Epoxy/Cenosphere is derived using the higher-order polynomial type of kinematic theory in association with isoparametric finite element technique. The multiscale mathematical model utilized for the customized computer code for the evaluation of the frequency data. The numerical model validation and consistency verified with experimental frequency data and convergence test including the experimental elastic properties. The experimental frequencies of the multiscale nano filler-reinforced composite are recorded through the impact hammer frequency test rig including CDAQ-9178 (National Instruments) and LABVIEW virtual programming. Finally, the nano cenosphere filler percentage and different design associated geometrical parameters on the natural frequency data of hybrid composite structural configurations are illustrated through a series of numerical examples.

• Smart Structures and Systems
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• 제24권2호
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• pp.267-292
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• 2019

The present article addresses the coupled free vibration problem of skew magneto-electro-elastic plates (SMEE) considering the temperature-moisture dependent material properties. The plate kinematics follows Reddy's higher order shear deformation theory. With the aid of finite element methods, the governing equations of motion are derived considering the Hamilton's principle and solved by adopting condensation technique. The influence of different temperature and moisture dependent empirical constants on the frequency response of SMEE plate has been assessed. In addition, the natural frequencies corresponding to various fields are evaluated and the effect of empirical constants on these coupled frequencies is determined. A detailed parametric study has been carried out to assess the individual effects of temperature and moisture dependent empirical constants along with their combined effect, aspect ratio, length-to-width ratio, stacking sequence and boundary conditions. The results reveal that the external environment as well as the geometrical skewness has a significant influence on the stiffness of the SMEE plates.

• Steel and Composite Structures
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• 제39권4호
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• pp.453-469
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• 2021

The cracking at the transverse diaphragm cutout is one of the most severe fatigue failures threatening orthotropic steel decks (OSDs), whose mechanisms and crack treatment techniques have not been fully studied. In this paper, full-scale experiments were first performed to investigate the fatigue performance of polished cutouts involving the effect of an artificial geometrical defect. Following this, comparative experimental testing for defective cutouts strengthened with carbon fiber-reinforced polymer (CFRP) was carried out. Numerical finite element analysis was also performed to verify and explain the experimental observations. Results show that the combinative effect of the wheel load and thermal residual stress constitutes the external driving force for the fatigue cracking of the cutout. Initial geometrical defects are confirmed as a critical factor affecting the fatigue cracking. The principal stress 6 mm away from the free edge of the cutout can be adopted as the nominal stress of the cutout during fatigue evaluation, and the fatigue resistance of polished cutouts is higher than Grade A in AASHTO specification. The bonded CFRP system is highly effective in extending the fatigue life of the defective cutouts. The present study provides some new insights into the fatigue evaluation and repair of OSDs.

• Steel and Composite Structures
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• 제38권5호
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• pp.583-597
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• 2021

This article develops a nonclassical model to analyze bending response of squared perforated microbeams considering the coupled effect of microstructure and surface stress under different loading and boundary conditions, those are not be studied before. The corresponding material and geometrical characteristics of regularly squared perforated beams relative to fully filled beam are obtained analytically. The modified couple stress and the modified Gurtin-Murdoch surface elasticity models are adopted to incorporate the microstructure as well as the surface energy effects. The differential equations of equilibrium including the Poisson's effect are derived based on minimum potential energy. Exact closed form solution is obtained for bending behavior of the proposed model considering the classical and nonclassical boundary conditions for both uniformly distributed and concentrated loads. The proposed model is verified with results available in the literature. Influences of the microstructure length scale parameter, surface energy, beam thickness, boundary and loading conditions on the bending behavior of perforated microbeams are investigated. It is observed that microstructure and surface parameters are vital in investigation of the bending behavior of perforated microbeams. The obtained results are supportive for the design, analysis and manufacturing of perforated nanobeams that commonly used in nanoactuators, nanoswitches, MEMS and NEMS systems.

• Steel and Composite Structures
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• 제50권2호
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• pp.159-181
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• 2024

In the present study, the effect of geometrical parameters of two different types of aluminum thin-walled structures on energy absorption under three-bending impact loading has been investigated experimentally and numerically. To evaluate the effect of parameters on the specific energy absorption (SEA), initial peak crushing force (IPCF), and the maximum crushing distance (δ), a design of experiment technique (DOE) with response surface method (RSM) was applied. Four different thin-walled structures have been tested under the low-velocity impact, and then they have simulated by ABAQUS software. An acceptable consistency between the numerical and experimental results was obtained. In this study, statistical analysis has been performed on various parameters of three different types of tubes. In the first and the second statistical analysis, the dimensional parameters of the cross-section, the number of holes, and the dimensional parameter of holes were considered as the design variables. The diameter reduction rate and the number of sections with different diameters are related to the third statistical analysis. All design points of the statistical method have been simulated by the finite element package, ABAQUS/Explicit. The final result shows that the height and thickness of tubes were more effective than other geometrical parameters, and despite the fact that the deformations of the cylindrical tubes were around forty percent greater than the rectangular tubes, the top desirability was relevant to the cylindrical tubes with reduced cross-sections.