• Composites Research
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• 제31권6호
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• pp.371-378
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• 2018

본 연구에서는 폴리유산 나노복합재의 열탄성 거동을 예측하기 위해 분자동역학 전산모사를 수행하고 그 결과를 열탄성 미시역학 모델 예측해와 비교하였다. 폴리유산의 두 이성질체인 D유산(Poly D-lactide)와 L유산(Poly L-lactide)을 혼합한 스테레오 콤플렉스를 모델링하였고 이들을 기지로 사용한 탄소나노튜브 나노복합재를 구성하였다. 유산의 분해 유무에 따른 유리전이온도와 탄성계수 그리고 열팽창계수를 앙상블 전산모사를 통해 예측하였다. 미시역학 모델에서는 계면의 완전 결합을 가정한 이중입자 모델을 적용하여 탄성계수와 열팽창계수를 동일한 조성에서 예측하였다. 그 결과 열적 안정성에 있어 스테레오 콤플렉스에 탄소나노튜브가 첨가될 경우 유산의 뛰어난 계면 흡착과 이에 따른 열적 안정성 향상을 보였다. 순수한 유산과 나노복합재 모두 가수 분해에 따른 열적 특성 변화는 관찰되지 않았다. 또한, 스테레오 콤플렉스와 나노튜브 간 계면은 약한 불완전 결합상태 임을 알 수 있었다.

• Interaction and multiscale mechanics
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• 제1권2호
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• pp.303-315
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• 2008

In this paper, thermodynamical properties of crystalline silicon under strain are calculated using classical molecular dynamics (MD) simulations based on the Tersoff interatomic potential. The Helmholtz free energy of the silicon crystal under strain is calculated by using the ensemble method developed by Frenkel and Ladd (1984). To account for quantum corrections under strain in the classical MD simulations, we propose an approach where the quantum corrections to the internal energy and the Helmholtz free energy are obtained by using the corresponding energy deviation between the classical and quantum harmonic oscillators. We calculate the variation of thermodynamic properties with temperature and strain and compare them with results obtained by using the quasi-harmonic model in the reciprocal space.

• 셀메드
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• 제6권4호
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• pp.24.1-24.4
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• 2016

The emergence of influenza virus and antigenic drift are potential cause of world-wide pandemic. There are some commercially available drugs in the market to treat influenza. During past decade, however, critical resistances have been raised for biological targets. Because of structural complexity and flexibility of target proteins, applying a computational modeling tool is very beneficial for developing alternative anti-influenza drugs. In this review, we introduced molecular dynamics (MD) simulations approach to reflect full conformational flexibility of proteins during molecular modeling works. Case studies of MD works were summarized for the drug discovery and drug resistance mechanism of anti-influenza pharmaceuticals.

• Journal of Advanced Marine Engineering and Technology
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• 제28권3호
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• pp.441-450
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• 2004

The velocity distribution of gas molecules from the experimental results was confirmed as the same with the Maxwell-Boltzmann's theoretical results within the experimental error. This study is on the realization of the Maxwell-Boltzmann's velocity distribution of gas molecules by the molecular dynamics(MD) method. The Maxwell-Boltzmann's velocity distribution of gas molecules is extremely important to confirm the equilibrium state because the properties of a thermodynamic system shall be obtained from the system's equilibrium configuration in the MD method. This study is the first trial in the successive researches to calculate the properties of a thermodynamic system by the computer simulations. We confirmed that the maxwell-boltzmann's velocity distribution is developed in some transient time after starting a simulation and dependent on the size of a system. Also it is found that the velocity distribution has no relation with an initial configuration of gas molecules.

• 융합신호처리학회 학술대회논문집
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• 한국신호처리시스템학회 2000년도 추계종합학술대회논문집
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• pp.241-244
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• 2000

본 논문에서는 HDL을 이용하여 간략형 8-bit 프로세서를 설계하였다. 본 논문에서 설계한 8-bit 프로세서는 3가지의 주소 지정 방법으로 19개의 명령어를 수행하며, 256Kbyte의 메모리와 IR, PC, SP, Y, MA, MD, AC, IN, OUT의 레지스터를 가지고 있다. 설계된 간략형 8-bit 프로세서를 시뮬레이션을 통하여 작동 검증하였고 FPGA 칩상에 합성하였다.

• Macromolecular Research
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• 제10권6호
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• pp.297-303
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• 2002

We have investigated the microstructural properties of a weakly charged polyelectrolyte modeled with both Hookean spring and Debye-Huckel potential, by employing a novel hybrid scheme of molecular dynamics (MD) and Monte Carlo (MC) simulations. Although the off-lattice pivot step facilitates the earlier computations stage, it gives rise to oscillations and hinders the stable equilibrium state. In order to overcome this problem, we adopt the MC off-lattice pivot step in early stage only, and then switch the computation to a pure MD step. The result shows that the computational speed-up compared to the previous method is entirely above 10 to 50, without loss of the accuracy. We examined the conformations of polyelectrolyte in solvents in terms of the end-to-end distance, radius of gyration, and structure factor with variations of the screening effects of solvent and the monomer charges. The emphasis can favorably be given on the elongation behavior of a polyelectrolyte chain, with observing the simultaneous snapshots.

• Bulletin of the Korean Chemical Society
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• 제18권5호
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• pp.478-484
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• 1997

In a recent paper[Bull. Kor. Chem. Soc. 17, 735 (1996)] we reported results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the dynamic properties of liquid n-alkanes using the same models. The agreement of two self-diffusion coefficients of liquid n-alkanes calculated from the mean square displacements (MSD) via the Einstein equation and the velocity auto-correlation (VAC) functions via the Green-Kubo relation is excellent. The viscosities of n-butane to n-nonane calculated from the stress auto-correlation (SAC) functions and the thermal conductivities of n-pentane to n-decane calculated from the heat-flux auto-correlation (HFAC) functions via the Green-Kubo relations are smaller than the experimental values by approximately a factor of 2 and 4, respectively.

• Bulletin of the Korean Chemical Society
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• 제19권11호
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• pp.1217-1221
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-heptadecane in order to investigate conformational transitions from one rotational isomeric state to another. The behavior of the hazard plots for n-heptadecane obtained from our MD simulations are compared with that for polymer of Brownian dynamics (BD) study. The transition rate at the ending dihedrals of the n-heptadecane chain is much higher than that at the central dihedrals. In the study of correlation between transitions of neighboring dihedrals, the large value of c2 implies that some 30% of the transitions of the second neighbors can be regarded as following transitions two bonds away in a correlated fashion. Finally the analysis of multiple transitions and the number of times occurred in the initial 0.005 ns are discussed.

• Wind and Structures
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• 제29권1호
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• pp.55-64
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• 2019

The effect of vortex impingement on the fluid dynamics around a cylinder submerged in the wake of another of different diameters is numerically investigated at a Reynolds number Re = 200. While the diameter (D) of the downstream cylinder is fixed, impinging vortices are produced from the upstream cylinder diameter (d) varied as d/D = 0.24, 0.4, 0.6, 0.8 and 1.0, with a spacing ratio L=5.5d, where L is the distance between the center of the upstream cylinder to the front stagnation point of the downstream cylinder. Two-dimensional simulations are carried out using the finite volume method. Fluid forces acting on the two cylinders are correlated with impinging vortices, vortex shedding, and wake structure. Different facets of wake formation, wake structure, and flow separation and their connections to fluid forces are discussed.

• Current Applied Physics
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• 제18권11호
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• pp.1352-1358
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• 2018

In recent years, one-dimensional (1D) magnetic nanostructures, such as magnetic nanorods and chains of magnetic nanoparticles have received great attentions due to the breadth of applications. Especially, magnetic nanorods has been opened an area of active research and applications in medicine, sensors, optofluidics, magnetic swimming, and microrheology since they possess the unique magnetic and geometric features. This study focuses on the molecular dynamics (MD) simulations of an infinitely long crystal ${\beta}-Fe_2O_3$ nanorod. To elucidate the structural properties and dynamics behavior of ${\beta}-Fe_2O_3$ nanorods, MD simulation is a powerful technique. The structural properties such as equation of state and radial distribution function of bulk ${\beta}-Fe_2O_3$ are performed by lattice dynamics (LD) simulations. In this work, we consider three main mechanisms affecting on deformation characteristics of a ${\beta}-Fe_2O_3$ nanorod: 1) temperature, 2) the rate of mechanical compression, and 3) the rate of mechanical torsion.