• Bulletin of the Korean Chemical Society
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• 제24권11호
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• pp.1590-1598
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• 2003

In this paper we have presented the results for viscosity and self-diffusion constants of model systems for four liquid n-alkanes ($C_{12}, C_{20}, C_{32}, and C_{44}$) in a canonical ensemble at several temperatures using molecular dynamics (MD) simulations. The small chains of these n-alkanes are clearly $<{R_{ee}}^2>/6<{R_g}^2>>1$, which leads to the conclusion that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime. Calculated viscosity ${\eta}$ and self-diffusion constants D are comparable with experimental results and the temperature dependence of both ${\eta}$ and D is suitably described by the Arrhenius plot. The behavior of both activation energies, $E_{\eta}$ and $E_D$, with increasing chain length indicates that the activation energies approach asymptotic values as n increases to the higher value, which is experimentally observed. Two calculated monomeric friction constants ${\zeta}$ and ${\zeta}_D$ give a correct qualitative trend: decrease with increasing temperature and increase with increasing chain length n. Comparison of the time auto-correlation functions of the end-to-end vector calculated from the Rouse model for n-dodecane ($C_{12}$) at 273 K and for n-tetratetracontane ($C_{44}$) at 473 K with those extracted directly from our MD simulations confirms that the short chain n-alkanes considered in this study are far away from the Rouse regime.

• 한국광물학회지
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• 제26권2호
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• pp.119-127
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• 2013

핵폐기물을 고화시키는 재료로 사용하는 붕규산염(borosilicate) 유리의 용해는 지층 처분장에 처리된 고준위 방사성 폐기물의 생태계 유출을 결정할 수 있는 중요한 화학반응이다. 습식 실험에서 유리의 용해속도(dissolution rate)는 유리 화학조성에 의해 크게 좌우되는 것이 관찰된다. 유리의 bulk 구조를 규명한 분광분석 실험에 의하면 유리의 화학조성과 분자수준(molecular-level) 구조(예: $SiO_4$ 사면체의 연결구조와 B 원소의 배위구조) 사이의 상관관계가 존재한다. 따라서 화학조성에 따른 유리 용해도의 차이는 조성에 따른 bulk 내부구조의 변화로 이해되어 왔다. 그런데 유리 표면은 수용액과 계면을 이루면서 용해 과정에서 가장 직접적으로 반응하는 부분이기 때문에, 화학조성에 따른 표면구조 변화에 대한 지식 또한 필요하다. 본 논문에서는 분자 동역학(molecular dynamics, MD) 시뮬레이션을 사용하여 4가지의 다른 화학조성을 가지는 소듐붕규산염 유리($xNa_2O{\cdot}B_2O_3{\cdot}ySiO_2$ 화학조성)에 대하여 bulk 구조와 실험으로 얻기 어려운 표면(surface) 구조를 연구하였다. MD 시뮬레이션은 유리 표면의 화학조성과 분자수준 구조가 bulk의 것과 매우 상이한 결과를 보여준다. 본 연구의 MD 시뮬레이션 결과는 화학조성에 따른 유리 용해도(특히 초기 용해과정)는 bulk 구조의 변화보다 유리 표면구조의 변화에 의해 크게 좌우될 수 있다는 표면구조에 대한 이해의 중요성을 역설한다.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회A
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• pp.518-520
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• 2007

Since all essential property of semiconductor materials are structure-sensitive, the understanding of the deformation mechanism and the deformed structure which can be formed in the nanometer-scale devices is very crucial. To investigate the deformation mechanism and the corresponding structures, nanometer-scale contact loading simulations are carried out using molecular dynamics in silicon and gallium-arsenide.

• 반도체디스플레이기술학회지
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• 제8권4호
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• pp.21-24
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• 2009

We investigated a nanoscale inertia sensor based on telescoping carbon nanotubes, using classical molecular dynamics simulations. The position of the telescoping nanotubes is controlled by the centrifugal force exerted by the rotation platform, thus, position shifts are determined by the capacitance between carbon nanotubes and the electrode, and the operating frequency of the carbon nanotube oscillator. This measurement system, tracking oscillations of the carbon nanotube oscillator, can be used as the sensor for numerous types of devices, such as motion detectors, accelerometers and acoustic sensors.

• 반도체디스플레이기술학회지
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• 제6권1호
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• pp.27-30
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• 2007

The gigahertz oscillator behavior of double-walled boron-nitride nanotube (BNNT) was investigated by using classical molecular dynamics simulations. The BNNT oscillator characteristics were compared to carbon-nanotube (CNT) and hybrid-C@BNNT oscillators. The results show that the BNNT oscillators are higher than the van der Waals force of the CNT oscillator. Since the frictional effects of BNNT oscillators are higher than that of a CNT oscillator, the damping factors of BNNT and hybrid oscillators are higher than that of a CNT oscillator.

• Bulletin of the Korean Chemical Society
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• 제21권1호
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• pp.93-96
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• 2000

A diffusion-influenced pseudo-first order reversible reaction A + B ⇔C + B is investigated by the molecular dynamics (MD) simulation method. Theoretical finding that the temporal evolution of reactants [conditional probabilities] in the reversible system can be expressed by the irreversible survival probability with an effective rate parameter is confirmed even in the presence of solvent particles. We carry out molecular dynamics simulations for both the irreversible and the reversible cases to evaluate the survival and the conditional probabilities for each cases. When the resultant irreversible survival probability is inserted into the proposed relation, the conditional probabilities given by the simulation are exactly reproduced.

• BMB Reports
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• 제33권1호
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• pp.54-58
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• 2000

Recent research results regarding the very long chain transmembrane ${\alpha},{\omega}-dicarboxylic$ components in the membrane of extremophilic eubacteria, such as Sarcina ventriculi, Thennotoga maritima, and Thermoanaerobacter ethanolicus have raised interesting questions concerning the physical and biochemical function on these components in the membrane. In order to understand the dynamic characteristics of these acids which reside in the bilayer membrane, 580 ps molecular dynamic simulations at 300 K were performed for two model systems. These systems were the bilayer with regular chain (C16:0 or C18:1) fatty acid methyl esters and the fatty acid bilayer containing very long chain transmembrane dicarboxylic acid methyl esters (${\alpha},{\omega}-15,16-dimethyltriacotane-dioate$ dimethyl ester; C32:0). Our analyses indicate that very long chain transmembrane dicarboxylic acids have a noticeable influence on the bilayer dynamics at a sub-nanosecond time scale. The center-ofmass mean-squared-displacement (MSD) of regular chain fatty acids adjacent to the very long chain transmembrane dicarboxylic acids decreased, the long-axis order parameter increased, and the reorientational motions of methylene groups were slowed along the hydrocarbon chains. These results indicate that the very long chain transmembrane dicarboxylic acids reduce the molecular order of the whole bilayer membrane.

• 한국세라믹학회지
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• 제53권3호
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• pp.295-300
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• 2016

To investigate the thermal conductivity and the structural properties of naturally cooled excimer-laser annealed Si, molecular-dynamics (MD) simulations have been performed. The thermal conductivity of crystalline Si (c-Si) was measured by direct method at 1000 K. Steady-state heat flow was measured using a stationary temperature profile; significant deviations from Fourier's law were not observed. Reliable processes for measuring the thermal conductivity of c-Si were presented. A natural cooling process to admit heat flow from molten Si (l-Si) to c-Si was performed using an MD cell with a size of $48.9{\times}48.9{\times}97.8{\AA}^3$. During the cooling process, the temperature of the bottom $10{\AA}$ of the MD cell was controlled at 300 K. The results suggest that the natural cooling system described the static structural property of amorphous Si (a-Si) well.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2007년도 춘계학술대회A
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• pp.326-331
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• 2007

Large-scale molecular dynamics simulations are performed to verify the deformation characteristics of grain boundaries in nanolithography process. The copper substrate made of 200,000 atoms is constructed by two grains in different crystal orientations using dynamic relaxation method. The grain boundary is located in the middle of the substrate with $45\sim135$ degree angles. The plowing tip is made of diamond-like-carbon atoms in a variety of shapes. In the simulations, the generation, propagation, and accumulation of dislocations are observed inside the substrate. From the numerical results, we address the dynamic behavior of the grain boundaries as well as the frictional characteristics in terms of the morphology of initial grain boundaries.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 2006년도 춘계학술대회 논문집
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• pp.77-80
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• 2006

Structural phase transformations of silicon during nanoindentation were investigated in detail at the atomic level. The molecular dynamics simulations of nanoindentation on the (100), (110) and (111) surface of single crystalline silicon were simulated, and this supported the theoretical prediction of the anisotropic behavior of structural phase transformations. Simulations showed that microscopic aspects of phase transformation varied according to the crystallographic orientation of the contact surface and were directly linked to the slip system.