• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1501-1505
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• 2014

Molecular dynamics simulations were performed to understand the structural arrangement of water molecules around highly charged nanoparticles under aqueous conditions. The effect of two highly charged nanoparticles on the solvation charge asymmetry has been examined. We calculated the radial distribution functions of the components of water molecules around nanoparticles which have four charge types at two different salt concentrations. Even though the distributions of water molecules surrounding a sodium ion and a chloride ion are hardly affected by the charges of nanoparticles and the salt concentrations, those around highly charged nanoparticles are strongly influenced by the charges of nanoparticles, but hardly by the charges of nanoparticles and salt concentrations. We find that the distributions of hydrogen atoms in water molecules around one highly charged nanoparticle are dependent on the magnitude of the nanoparticle charge.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.247-250
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• 2009

본 연구에서는 반복하중을 받는 구리 나노와이어에서 나타나는 초탄성 거동을 분자동역학 전산모사를 통해 해석하였다. 나노스케일에서는 표면적 대 부피비가 매우 크기 때문에 표면효과가 지배적으로 나타난다. 이로 인해 벌크상태에서는 보이지 않던 새로운 성질들이 나노크기에서 나타나는데, 이러한 효과로 인해 나노와이어의 경우에는 초탄성 거동을 보인다. 초탄성 거동은 나노와이어의 결정학적 방향의 재배열에 의한 것으로써, 하중을 받는 동안 나노와이어의 결정 구조는 변하지 않으며, 쌍정의 발생 및 쌍정계면의 전파에 의해 결정학적 방향이 재배열된다. 재배열에 의해 부분적으로 변형되었던 나노와이어는 하중을 제거하거나 하중의 방향이 바뀜에 따라 원래의 상태를 회복하는 거동을 보이게 된다. 본 연구에서는 분자 동역학 전산 모사를 통해 <100>/{100} 구리 나노와이어가 반복적인 압축-인장 거동 하에서 초탄성을 보이게 됨을 확인하였으며, 반복 하중 싸이클을 증가시키는 전산모사를 통해 나노와이어의 초탄성이 영구적으로 유지됨을 확인하였다.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.38-41
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• 2009

Debonding behavior of symmetric tilt bicrystal interfaces with <100> misorientation axis is investigated through molecular dynamics simulations. FCC single crystal copper is considered in each grain and the model is idealized as a grain boundary under mechanical loading. Embedded-Atom Method potential is chosen to calculate the interatomic forces between atoms. Constrained tensile deformations are applied to a variety of misorientation angles in order to estimate the effect of grain boundary angle on local peak stress. A new parameter of symmetric grain-boundary structure is introduced and refines the correlation between grain boundary angle and local peak stress.

• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.771-776
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• 2003

The structural and dynamic properties of small n-alkane clusters embedded in a mesoscopic solvent are investigated. The solvent interactions are taken into account through a multi-particle collision operator that conserves mass, momentum and energy and the solvent dynamics is updated at discrete time intervals. The cluster molecules interact among themselves and with the solvent molecules through intermolecular forces. The properties of n-heptane and n-decane clusters interacting with the mesoscopic solvent molecules through repulsive Lennard-Jones interactions are studied as a function of the number of the mesoscopic solvent molecules. Modifications of both the cluster and solvent structure as a result of cluster-solvent interactions are considered. The cluster-solvent interactions also affect the dynamics of the small n-alkane clusters.

• Journal of the Korean Ceramic Society
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• v.38 no.8
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• pp.698-704
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• 2001

Doped ceria의 전기전도도는 도핑 원소의 종류와 양에 큰 의존성을 가지고 특정 조성에서 최대 전도도 값을 가지며 높은 dopant 농도에서는 전기전도도는 감소한다. 이런 현상은 dopant와 산소 빈자리 사이의 회합 형성과 관련이 있다고 알려져 있다. 그러나 Gd 이온이 도핑된 ceria의 경우 주된 회합종이 (2G $d_{Ce}$ $V_{o}$ )인지 (G $e_{Ce}$ $V_{o}$ ) 인지는 명확하게 알려져 있지 않다. 본 연구에서는 회합분포가 전기전도도에 미치는 영향을 연구하기 위해 결함의 회합종과 분포가 다른 3가지 경우에 대해서 시뮬레이션을 행하였다. 분자동력학법을 이용하여 다양한 온도와 다른 회합분포의 경우에 대해 산소 확산계수가 계산되어졌으며, 계산된 산소 확산계수는 실험적으로 결정된 bulk 전도도로부터 얻어진 산소 확산계수와 비교되어졌다. 그 결과 (2G $d_{Ce}$ $V_{o}$ )와 (G $e_{Ce}$ $V_{o}$ ) 회합이 공존하며 이들이 통계학적으로 이항 분포를 가지는 경우가 실험적으로 보고된 값과 가장 일치하는 결과를 얻을 수 있었다.

• Proceedings of the KSME Conference
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• 2004.11a
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• pp.1086-1091
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• 2004

The boundary layer is a very important characteristic of a liquid-vapor interface since it governs the heat and mass transfer phenomena across an interface. However, the thickness of a boundary layer is generally micro- or nano-sized, which requires highly accurate measurement devices and, consequently, costs the related experiments very high and time-consuming. Due to these size dependent limitations, the experiments related with a nano-scaled size have suffered from the errors and the reliability of the obtained data. This study is performed to grasp the characteristics of a liquid-vapor interface, by using a molecular dynamics method. The simulation results were compared with other studies if possible. Although other studies reported that there existed a temperature discontinuity over an interface when the system was reduced to micro- or nano-sized, we confirmed that there was no such a temperature discontinuity.

• Proceedings of the Korean Society for Bioinformatics Conference
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• 2005.09a
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• pp.300-304
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• 2005

Molecular dynamics of nanosecond timescale could provide a significant result for the structure analysis of oligopeptides. The most surprising was the fact that Chou-Fasman parameters which have no direct relationship with nanosecond molecular dynamics could implicate the result to a certain extent. A novel parameter termed X %-stickiness, which is another measure of compactness of a molecule, was first introduced effectively.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2008.11a
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• pp.668-669
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• 2008

In this paper, we introduce various coarse-grained elastic network modeling (ENM) techniques as a novel computational method for simulating atomic scale dynamics in macromolecules including DNA, RNA, protein, and polymer. In ENM, a system is modeled as a spring network among representative atoms in which each linear elastic spring is well designed to replace both bonded and nonbonded interactions among atoms in the sense of quantum mechanics. Based on this simplified system, a harmonic Hookean potential is defined and used for not only calculating intrinsic vibration modes of a given system, but also predicting its anharmonic conformational change, both of which are strongly related with its functional features. Various nano and bio applications of ENM such as fracture mechanics of nanocomposite and protein dynamics show that ENM is one of promising tools for simulating atomic scale dynamics in a more effective and efficient way comparing to the traditional molecular dynamics simulation.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.527-531
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• 2007

The classical continuum theory-based thin film model is independent of their size and the surface effect can be ignored. But the surface to bulk ratio becomes very large in nano-size structures such as nano film, nano wire and nano beam. In this case, surface effect plays an important role and its contribution of the surface effect must be considered. Molecular dynamics simulation has been a conventional way to analyze these ultra-thin structures but structures in the range between submicro and micro are difficult to analyze by classical molecular dynamics due to the restriction of computing resources and time. Therefore, in present study, the continuum-based method is considered to predict the overall physical and mechanical properties of the structures in nano-scale, especially, for the thin-film. The proposed continuum based-thin plate finite element is efficient and reliable for the prediction of nano-scale film behavior.

• Textile Coloration and Finishing
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• v.20 no.5
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• pp.41-46
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• 2008

Recently, computational calculation of molecular energy potentials and electrochemical reduction/oxidation behaviors are of very importance in view point of prediction of dye's properties such as energy levels and bandgaps of absorption. This can be influenced by their different constituents or substituents in chromogen molecules. Structural conformations and properties with computational modeling calculation are numerically simulated, which are fully or partly based on fundamental laws of physics. In addition, cyclic voltammetric measurement was used to obtain the experimental redox potential values, which were compared to the computed simulation values.