• Steel and Composite Structures
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• 제12권6호
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• pp.491-504
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• 2012

In this paper, the nonlinear cylindrical bending of simply supported, functionally graded nanocomposite plates reinforced by single-walled carbon nanotubes (SWCNTs), is studied. The plates are subjected to uniform pressure loading in thermal environments and their geometric nonlinearity is introduced in the strain-displacement equations based on Von-Karman assumptions. The material properties of SWCNTs are assumed to be temperature-dependent and are obtained from molecular dynamics simulations. The material properties of functionally graded carbon nanotube-reinforced composites (FG-CNTCRs) are assumed to be graded in the thickness direction, and are estimated through a micromechanical model. The governing equations are reduced to linear differential equation with nonlinear boundary conditions yielding a simple solution procedure. Numerical results are presented to show the effect of the material distribution on the deflections and stresses.

• Nuclear Engineering and Technology
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• 제43권6호
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• pp.477-488
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• 2011

A formulation is proposed for modelling the process of intra-granular diffusion of fission gas during irradiation of $UO_2$ under both normal operating conditions and power transients. The concept represents a simple extension of the formulation of Speight, including an estimation of the contribution of bubble motion to fission gas diffusion. The resulting equation is formally identical to the diffusion equation adopted in most models that are based on the formulation of Speight, therefore retaining the advantages in terms of simplicity of the mathematical-numerical treatment and allowing application in integral fuel performance codes. The development of the new model proposed here relies on results obtained by means of molecular dynamics simulations as well as finite element computations. The formulation is proposed for incorporation in the TRANSURANUS fuel performance code.

• Bulletin of the Korean Chemical Society
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• 제21권7호
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• pp.697-700
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• 2000

A method of calculating the excess Helmholtz free energy from the average of the bent effective acceptance ratio for two-center-Lennard-Jones liquids has been presented. The bent effective acceptance ratio has been newly composed from the acceptan ce ratio for the potential energy difference between a configuration in the Metropolis Monte Carlo procedure and random virtual configuration generated by the separate parallel Monte Carlo procedure and the Boltzmann factor for half the potential energy difference. The excess Helmholtz free energy was calculated directly from the average of the bent effective acceptance ratio through a single Metropolis Monte Carlo run. Because the separate parallel Monte Carlo procedure was used, this method can be applied to molecular dynamics simulations. For two-center-Lennard-Jones liquids, the average of the bent effective acceptance ratio gave better results than use of the modified effective acceptance ratio in the previous work.

• 한국반도체및디스플레이장비학회:학술대회논문집
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• 한국반도체및디스플레이장비학회 2005년도 추계 학술대회
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• pp.27-30
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• 2005

A nanoelectromechanical (NEM) switching device based on carbon nanotube (CNT) was investigated using atomistic simulations. The model schematics for a CNT based three-terminal NEM switching device fabrication were presented. for the CNT-based three-terminal NEM switch, the interactions between the CNT-lever and the drain electrode or the substrate were very important. When the electrostatic force applied to the CNT-lever was the critical point, the CNT-lever was rapidly bent because of the attractive foroe between the CNT-lever and the drain. The energy curves for the pull-in and the pull-out processes showed the hysteresis loop that was induced by the adhesion of the CNT on the copper, which was the interatomic interaction between the CNT and the copper.

• 대한금속재료학회지
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• 제47권11호
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• pp.773-785
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• 2009

Studies of a number of Cu-Zr amorphous alloys have demonstrated that those exhibiting greater plastic strain during homogeneous deformation at room temperature show lower global plasticity associated with inhomogeneous deformation in a typical compression test. Using a combination of experiments and molecular dynamics simulations, we clarify this seeming paradox between the homogeneous and inhomogeneous deformation by exploring the microstructural aspects in view of the structural disordering, disorder-induced softening, and shear localization and relate these findings to the global plasticity of bulk amorphous alloys. Additional analyses were conducted to derive a simple structural parameter that allows the prediction of the global plasticity of bulk amorphous alloys.

• 대한금속재료학회지
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• 제47권11호
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• pp.759-772
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• 2009

Amorphous alloys, in addition to being promising materials for a variety of practical applications, provide an excellent test bed for evaluating our understanding of the underlying physics on deformation in amorphous solids. Like many amorphous materials, amorphous alloys can exhibit either homogeneous or inhomogeneous deformation depending on the stress level. The mode of deformation has a strong influence on whether the material behavior is classified as ductile or brittle. It was observed that the characteristics of these deformations are largely dependent on the atomic-scale structures of the alloys and determine the amount of the plastic deformation prior to failure. In this study, the structural features that control the homogeneous deformation of amorphous alloys are outlined on the basis on experiments and molecular dynamics simulations.

• Applied Microscopy
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• 제50권
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• pp.19.1-19.9
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• 2020

Deformation twinning, one of the major deformation modes in a crystalline material, has typically been analyzed using generalized planar fault energy (GPFE) curves. Despite the significance of these curves in understanding the twin nucleation and its effect on the mechanical properties of crystals, their experimental validity is lacking. In this comparative study based on the first-principles calculation, molecular dynamics simulation, and quantitative in-situ tensile testing of Al nanowires inside a transmission electron microscopy system, we present both a theoretical and an experimental approach that enable the measurement of a part of the twin formation energy of the perfect Al crystal. The proposed experimental method is also regarded as an indirect but quantitative means for validating the GPFE theory.

• 통합자연과학논문집
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• 제3권4호
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• pp.226-230
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• 2010

Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable interest to know how to calculate and apply properly to address various chemical problems. For basis set, usually double zeta quality is acceptable, and double zeta polarization function would be enough for most cases. To describe electronic state more accurately, Many electron configurations would be necessary to describe highly strained or anionic species. The NPA population introduced new concept about amide bonds, i.e., the planar geometry of nitrogen atom may not come from resonance, but from the lowering of p-orbital energy by electronegative carbonyl carbon atom. The issues for hypervalent atomic charges was also addressed by various charge derivation scheme. When the charge schemes were applied to organolithium compounds, the ionic nature of boding was revealed. This comes from the fact that previous Mulliken partial atomic charges overemphasized the covalent character, wihout much justification. The other partial charge derivation schemes such as NPA(natural population analysis), IPP (Integrated Projected Population) showed that much more ionic picture. ESP potential derived charges are generally believed to be suitable to describe intermolecular interactions, therefore they are used for molecular dynamics simulations and CoMFA (comparative molecular field analysis). The charge derivation schemes using multipole polarization was mainly applied to reproduce experimental infrared spectroscopy. In some reports these schemes are also suitable for intermecular electrostatic interactions. Charges derived from electron density gradient have shown the some bonds are not straight, but actually bent. The proper choice of charge-calculation method along with suitable level of theory and basis set are briefly discussed.

• 한국전산구조공학회논문집
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• 제22권4호
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• pp.343-348
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• 2009

본 연구에서는 분자동역학 전산모사와 미시역학 모델을 이용하여 나노입자의 체적분율이 높은 경우 나노 입자의 크기효과와 체적분율 효과가 나노복합재의 기계적 물성에 미치는 영향을 효과적으로 묘사할 수 있는 순차적 브리징 해석기법을 제안하였다. 체적분율이 12%로 고정된 상태에서 나노입자의 크기변화에 따른 영률과 전단계수를 분자동역학 전산모사를 통해 예측한 후, 이를 연속체 모델에서 구현하기 위해 다중입자모델을 적용하였다. 나노입자의 크기효과를 반영하기 위해 입자와 기지 사이에 유효계면을 추가적인 상으로 도입하였고, 12%의 체적분율 조건에서 나타날 수 있는 체적분율 효과는 나노복합재를 둘러싸는 가상의 영역인 무한영역의 물성값의 변화를 통해 조절되도록 하였다. 유효계면과 무한영역의 물성을 입자의 반경에 대한 함수로 근사한 후 다양한 입자의 크기에서 나타나는 나노복합재의 물성변화의 예측이 가능하도록 하였다. 제안된 브리징 해석기법의 적용을 통해 분자동역학 해석결과와 잘 일치하는 결과를 연속체 모델에서 효율적이고 정확하게 얻을 수 있었다. 또한 유효계면의 두께와 물성 변화가 나노복합재의 기계적 물성에 미치는 영향을 고찰하였다.

• EDISON SW 활용 경진대회 논문집
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• 제4회(2015년)
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• pp.14-23
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• 2015

Alzheimer's disease is one of the most common types of degenerative dementia. As a considerable cause of Alzheimer's disease, neurotoxic plaques composed of 39 to 42 residue-long amyloid beta($A{\beta}$) fibrils have been found in the patient's brain in large quantity. A previous study found that erythrosine B (ER), a red color food dye approved by FDA, inhibits the formation of amyloid beta fibril structures. Here, in an attempt to elucidate the inhibition mechanism, we performed molecular dynamics simulations to demonstrate the conformational change of $A{\beta}40$ induced by 2 ERs in atomistic detail. During the simulation, the ERs bound to the surfaces of both N-terminus and C-terminus regions of $A{\beta}40$ rapidly. The observed stacking of the ERs and the aromatic side chains near the N-terminus region suggests a possible inhibition mechanism in which disturbing the inter-chain stacking of PHEs destabilizes beta-sheet enriched in amyloid beta fibrils. The bound ERs block water molecules and thereby help stabilizing alpha helical structure at the main chain of C-terminus and interrupt the formation of the salt-bridge ASP23-LYS28 at the same time. Our findings can help better understanding of the current and upcoming treatment studies for Alzheimer's disease by suggesting inhibition mechanism of ER on the conformational transition of $A{\beta}40$ at the molecular level.