• Nuclear Engineering and Technology
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• v.41 no.1
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• pp.39-52
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• 2009

Theory-based models and high performance simulations are briefly reviewed starting with atomistic methods, such as Electronic Structure calculations, Molecular Dynamics, and Monte Carlo, continuing with meso-scale methods, such as Dislocation Dynamics and Phase Field, and ending with continuum methods that include Finite Element and Finite Volume. Special attention is paid to relating thermo-mechanical and chemical properties of the fuel to reactor parameters. By inserting atomistic models of point defects into continuum thermo-chemical calculations, a model of oxygen diffusivity in $UO_{2+x}$ is developed and used to predict point defect concentrations, oxygen diffusivity, and fuel stoichiometry at various temperatures and oxygen pressures. The simulations of coupled heat transfer and species diffusion demonstrate that including the dependence of thermal conductivity and density on composition can lead to changes in the calculated centerline temperature and thermal expansion displacements that exceed 5%. A review of advanced nuclear fuel performance codes reveals that the many codes are too dedicated to specific fuel forms and make excessive use of empirical correlations in describing properties of materials. The paper ends with a review of international collaborations and a list of lessons learned that includes the importance of education in creating a large pool of experts to cover all necessary theoretical, experimental, and computational tasks.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2008.06a
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• pp.429-429
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• 2008

The structural stability and the elastic modulus of hexagonal ZnO nanowires and nanotubes are investigated using atomistic simulations based on the shell model. The ZnO nanowire with (10-10) facets is energetically more stable than that with (11-20). Our calculations indicate that the structural change of ZnO nanowires with (10-10) facets is sensitive to the diameter. With decreasing the diameter of ZnO nanowires, the unit-cell length is increased while the bond-length is reduced due to the change of surface atoms. Unlike the conventional layered nanotubes, the energetic stability of single crystalline ZnO nanotubes is related to the wall thickness. The potential energy of ZnO nanotubes with fixed outer and inner diameters decreases with increasing wall thickness while the nanotubes with same wall thickness are independent of the outer and inner diameters. The transformation of single crystalline ZnO nanotubes with double layer from wurtzite phase to graphitic suggests the possibility of wall-typed ZnO nanotubes. The size-dependent Young's modulus for ZnO nanowires and nanotubes is also calculated. The diameter and the wall thickness play a significant role in the Young's modulus of single crystalline ZnO nanowires and nanotubes, respectively.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.24 no.4
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• pp.413-419
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• 2011

The nano-size hoenycomb structures have the higher ratio of the surface to the volume than macro-size honeycomb structures, and they can maximize the functionality of the electrical and chemical catalyst. The mechanical behaviors of the nano-sized structures are different from ones of the macro-size structure, and it is caused by the surface effect. This surface effect can be investigated by the atomistic simulation; however, the prediction of mechanical behaviors of the nano-sized honeycombs are practically impossible due to excessive computational resources and computation time. In this paper, by combining the bridging method considering the surface stress elasticity model with homogenization method, the mechanical behaviors of the nano-sized honeycombs are predicted efficiently.

• Proceedings of the IEEK Conference
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• 1998.06a
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• pp.421-424
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• 1998

In this paper are presented a newly proposed 3D monte carlo (MC) damage model for the dynamic simulation in order to more accurately and consistently predict the implant-induced point defect distributions of the various ions in crystalline silicon. This model was applied to phosphorus implants for the ULSI CMOS technology developement. In additon, a newly applied 3D-trajectory split method has been implemented into our model to reduce the statistical fluctuations of the implanted impurity and the defect profiles in the relatively large implanted area as compared to 1D or 2D simulations. Also, an empirical electronic energy loss model is proposed for phosphorus and silicon implants. The 3D formations of the amorphous region and the ultra-shallow junction around the implanted region could be predicted by using our model, TRICSI(Transport ions into crystal-silicon).

• Interaction and multiscale mechanics
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• v.4 no.3
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• pp.219-237
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• 2011

Recent advances in scientific computing enable the full atomistic simulation of DNA molecules. However, there exists length and time scale limitations in molecular dynamics (MD) simulation for large DNA molecules. In this work, a two-level homogenization of DNA molecules is proposed. A wavelet projection method is first introduced to form a coarse-grained DNA molecule represented with superatoms. The coarsened MD model offers a simplified molecular structure for the continuum description of DNA molecules. The coarsened DNA molecular structure is then homogenized into a three-dimensional beam with embedded molecular properties. The methods to determine the elasticity constants in the continuum model are also presented. The proposed continuum model is adopted for the study of mechanical behavior of DNA loop.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.34-37
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• 2009

본 논문에서는 원자적 계산(atomistic calculation)을 이용한 나노박막의 평형상태(self-equilibrium state)에 대한 해석기법을 제시한다. 두께가 얇은 나노박막은 표면 응력(surface stress)에 의한 영향으로 원자간 거리가 벌크상태의 거리보다 작아진다. 두께가 얇은 나노박막에서의 원자 사이의 거리는 표면 응력과 탄성계수들의 표현식으로 계산이 가능하며, 본 논문에서는 {100}, {111}, {110} 표면을 가지는 나노박막의 평형상태의 해석을 위한 해석적 방법을 제시한다. 원자 사이의 거리를 계산하기 위해서는 보다 정확한 표면 응력의 계산방법이 필요하다. 본 연구에서는 나노박막의 평형상태에 대한 해석을 위해 surface relaxation model을 제시하고, 이 모델을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 surface parameter의 계산을 수행한다. 본 논문에서 제시된 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과를 제시하고, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.

• Korean Journal of Metals and Materials
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• v.49 no.6
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• pp.425-439
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• 2011

A review of the development history of interatomic potential models for ionic materials was carried out paying attention to the way of future development of an interatomic potential model that can cover ionic, covalent and metallic bonding materials simultaneously. Earlier pair potential models based on fixed point charges with and without considering the electronic polarization effect were found to satisfactorily describe the fundamental physical properties of crystalline oxides (Ti oxides, $SiO_2$, for example) and their polymorphs, However, pair potential models are limited in dealing with pure elements such as Ti or Si. Another limitation of the fixed point charge model is that it cannot describe the charge variation on individual atoms depending on the local atomic environment. Those limitations lead to the development of many-body potential models(EAM or Tersoff), a charge equilibration (Qeq) model, and a combination of a many-body potential model and the Qeq model. EAM+Qeq can be applied to metal oxides, while Tersoff+Qeq can be applied to Si oxides. As a means to describe reactions between Si oxides and metallic elements, the combination of 2NN MEAM that can describe both covalent and metallic elements and the Qeq model is proposed.

• Coupled systems mechanics
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• v.5 no.4
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• pp.355-369
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• 2016

Changes in chemical structure have profound effects on the physical properties of epoxy-based materials, and eventually affect the durability of the entire system. Microscopic structural voids generally existing in the epoxy cross-linked networks have a detrimental influence on the epoxy mechanical properties, but the relation remains elusive, which is hindered by the complex structure of epoxy-based materials. In this paper, we investigate the effect of structural voids on the epoxy-based materials by using our developed mesoscale model equipped with the concept of multiscale modeling, and SU-8 photoresist is used as a representative of epoxy-based materials. Developed from the results of full atomistic simulations, the mesoscopic model is validated against experimental measurements, which is suitable to describe the elastic deformation of epoxy-based materials over several orders of magnitude in time- and length scales. After that, a certain quantity of the structure voids is incorporated in the mesoscale model. It is found that the existence of structural voids reduces the tensile stiffness of the mesoscale epoxy network, when compared with the case without any voids in the model. In addition, it is noticed that a certain number of the structural voids have an insignificant effect on the epoxy elastic properties, and the mesoscale model containing structural voids is close to those found in real systems.

• Advances in concrete construction
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• v.4 no.4
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• Multiscale and Multiphysics Mechanics
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• v.1 no.1
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• pp.15-33
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• 2016

In this paper, an asymptotic method is employed to formulate nano- or micro-beams based on strain gradient elasticity. Although a basic theory for the strain gradient elasticity has been well established in literature, a systematic approach is relatively rare because of its complexity and ambiguity of higher-order elasticity coefficients. In order to systematically identify the strain gradient effect, an asymptotic approach is adopted by introducing the small parameter which represents the beam geometric slenderness and/or the internal atomistic characteristic. The approach allows us to systematically split the two-dimensional strain gradient elasticity into the microscopic one-dimensional through-the-thickness analysis and the macroscopic one-dimensional beam analysis. The first-order beam problem turns out to be different from the classical elasticity in terms of the bending stiffness, which comes from the through-the-thickness strain gradient effect. This subsequently affects the second-order transverse shear stress in which the surface shear stress exists. It is demonstrated that a careful derivation of a first strain gradient elasticity embraces "Gurtin-Murdoch traction" as the surface effect of a one-dimensional Euler-Bernoulli-like beam model.