• Journal of Korean Society for Atmospheric Environment
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• v.27 no.6
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• pp.681-691
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• 2011

The size distributions of smoke particles from fire are prerequisite for the studies on fire detection and adverse health effects. Above the flame of the fire, coagulation dominates and the smoke particles grow from 1 to 50 nm up to 100 to 3,000 nm, sizes ranging from the free-molecular regime to the continuum regime. The characteristics of the agglomeration of the smoke particles are well known, independently for each of the free-molecular and continuum regimes. However, there are not many systematic studies in the entire regime by the complexity of the mechanisms. The purpose of this work is to find the characteristics of the development of the size distribution of smoke particles by agglomeration in the entire size range covering the free-molecular regime, via transition regime, to the near-continuum and continuum regime for each variation of parameters such as fractal dimension, primary particle size and dimensionless coagulation time. In this work, the dynamic equation for the discrete-size spectrum of the particles was solved using a nodal method based on the modification of a sectional method. In the calculation, the collision frequency function for the entire regime, which is derived by using the concept of collision volume and general enhancement function, was applied. The self-preserving size distribution for the entire regime is compared with the ones for the free-molecular or continuum regimes for each variation of the parameters.

• Bulletin of the Korean Chemical Society
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• v.31 no.11
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• pp.3195-3200
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• 2010

We have performed molecular dynamics simulations of atomistic models of $C_{60}$ molecules and DMPC bilayer membranes to study the static and dynamic effects of carbon nanoparticles on biological membranes. All four $C_{60}$-membrane systems were investigated representing dilute and concentrated solutions of $C_{60}$ residing either inside or outside the membrane. The concentrated $C_{60}$ molecules in water phase start forming an aggregated cluster. Due to its heavy mass, the cluster tends to adhere on the surface of the bilayer membrane, hindering both translational and rotational diffusion of individual $C_{60}$. On the other hand, once $C_{60}$ molecules accumulate inside the membrane, they are well dispersed in the central region of the bilayer membrane. Because of the homogeneous dispersion of $C_{60}$ inside the membrane, each leaflet is pushed away from the center, making the bilayer membrane thicker. This thickening of the membrane provides more room for both translational and rotational motions of $C_{60}$ inside the membrane compared to that in the water region. As a result, the dynamics of $C_{60}$ inside the membrane becomes faster with increasing its concentration.

• 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.

• 한국전산유체공학회:학술대회논문집
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• 2010.05a
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• pp.575-580
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• 2010

In this work, the electrophoretic motion of dsDNA molecule represented by a polymer through an artificial nano-pore in a membrane is simulated using the numerical method combining the lattice Boltzmann and Langevin molecular dynamic method. The polymer motion is represented by Langevin molecular dynamics technique while the fluid flow is taken into account by fluctuating lattice-Boltzmann method. The hydrodynamic interactions between the polymer and solvent in a confined space with a membrane having a hole are considered explicitly through the frictional and the random forces. The electric field intensity over the space is obtained from a finite difference method. Initially, the polymer is placed at one side of the space, and an electric field is applied to drive the polymer to the other side of the space through the nano-pore. In future, we plan to study the effect of the polymer size and the electric field on the electrophoretic velocity.

• Transactions of the Korean hydrogen and new energy society
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• v.12 no.1
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• pp.51-63
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• 2001

In this paper molecular dynamics simulations were employed to investigate the structural and dynamic properties of hydrogen ions impacted on the Ni (100) surface with the $45^{\circ}$ incident angle. The initial kinetic energies of the hydrogen ion range from 100 to 1,600 eV. Together with the trajectory visualization of hydrogen ions, we computed scattering and penetration yields, mean energies and angles, and probability and energy distributions as a function of longitudinal and azimuthal directions. In the case of lower energy scattering ions, the multiple collision effects were found to be important to the third layers or lower. For higher energy penetrating ions, compared with the normal incident angle, it was significant the effective channeling effects through the Ni layers and the angle dependencies were indicated both in the longitudinal and the azimuthal angle directions.

• Bulletin of the Korean Chemical Society
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• v.34 no.4
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• pp.1047-1050
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• 2013

Molecular dynamic simulations were performed to examine the wetting behavior of a graphite surface textured with nanoscale pillars. The contact angle of a water droplet on parallelepiped or dome-shaped pillars was investigated by systematically varying the height and width of the pillar and the spacing between pillars. An optimal inter-pillar spacing that gives the highest contact angle was found. The droplet on the dome-covered surface was determined to be more mobile than that on the surface covered with parallelepiped pillars.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.1-12
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• 2013

그래핀에 대한 이론 연구는 주로 계산이 용이한 코스그레인 (Coarse-grained) 모델을 이용한 분자동역학 시뮬레이션을 토대로 이루어져 왔다. 하지만 그래핀 고분자 복합체, 표면이 개질된 그래핀의 구조 등에 대한 원자 수준의 총체적인 정보는 거시적인 (Macroscopic) 코스그레인 모델을 바탕으로 한 분자동역학 시뮬레이션으로는 얻을 수 없다. 따라서 본 연구에서는 전자구조 계산 및 원자 수준 모델의 Born Oppenheimer Molecular Dynamics를 이용하여 작은 그래핀 분자의 구조 (Structure)와 형태동역학 (Conformational Dynamics)에 대한 정보를 얻고, 이를 바탕으로 한 코스그레인 모델을 구축하였다. 더 나아가 이 코스그레인 모델을 이용하여 전기전도성 네트워크와 고분자-그래핀 복합체의 구조 등에 대해 살펴보고자 한다.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.7 no.2
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• pp.163-167
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• 2006

This paper shows a gigahertz actuator based on multi-wall carbon nanotubes(CNT) encapsulating metallic ions using classical molecular dynamics simulations. Encapsulated potassium ions accelerated by an applying external electric field could initialize a gigahertz actuator composed of a $7K^{+}(a)CNT$ oscillator.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1068-1072
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.