• 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.

• Tribology and Lubricants
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• 제36권5호
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• pp.290-296
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• 2020

When two layers of carbon nanotube (CNT) arrays are loaded to mate, the free ends of individual CNTs come into contact at the interface of the two layers. This leads to a higher contact resistance due to a smaller contact region. However, when the free CNT ends of one array penetrate into the mating array, the contact region increases, effectively lowering the contact resistance. To explore the penetration of mating CNTs, we perform molecular dynamic simulations of a simple unit cell model, incorporating four CNTs in the lower array layer coupled with a single moving CNT on the upper layer. The interaction with neighboring CNTs is modelled by long-range carbon bond order potential (LCBOP I). The model structure is optimized by energy minimization through the conjugate gradient method. A NVT ensemble is used for maintain a room temperature during simulation. The time integration is performed through the velocity-Verlet algorithm. A significant vibrational motion of CNTs is captured when penetration is not available, resulting in a specific vibration mode with a high frequency. Due to this vibrational behavior, the random behaviors of CNT motion for predicting the penetration are confirmed under the specific gap distances between CNTs. Thus, the probability of penetration is examined according to the gap distance between CNTs in the lower array and the aspect ratio of CNTs. The penetration is significantly affected by the vibration mode due to the van der Waals forces between CNTs.

• 대한기계학회논문집A
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• 제24권4호
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• pp.830-838
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• 2000

The paper addresses an application of molecular dynamics technique for fracture mechanics. Molecular dynamics simulation is an atomistic approach, while typical numerical methods such as finite element methods are macroscopic. Using the potential functions, which express the energy of a molecular system, a virtual specimen with molecules is set up and the trajectory of every molecule can be calculated by Newton's equation of motion. Several three-dimensional models with various types of cracks are considered. The stress intensity factors, the sizes of plastic zone as well as the dislocation emission are sought to be compared with the analytical solutions, which result in good agreement.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 1996년도 제24회 춘계학술대회
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• pp.94-98
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• 1996

The static characteristics of air-lubricated slider bearing were performed using direct numerical method. The equations of motion of slider bearing are solved simultaneously with the Reynolds equation for three degrees of freedom. The molecular rarefaction effect is considered. The models implemented include the first-order slip, the second-order slip, and the Boltzmann equation model derived by Fukui and Kaneko(FK model)

• Bulletin of the Korean Chemical Society
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• 제5권6호
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• pp.245-248
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• 1984

Raman spectroscopy was used to study the reorientational motion of hexafluorobenzene in benzene and also in neutral solvents. From the viscosity dependence of the reorientation time, intermolecular interaction in the systems was investigated. No evidence was found to support the presence of long-lived 1:1 complex of hexafluorobenzene and benzene. The unusual viscosity dependence of the reorientational motion observed in the systems was explained as due to the formation of transient complexes.

• 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.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2004년도 춘계학술대회
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• pp.537-541
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• 2004

Molecular dynamics simulation of nanolithography by AFM is conducted to study nucleation of various defects, and their subsequent development and interactions as well. During nanolithography via AFM, dislocation loops are emitted along the top surface, and resourceful defect interactions such as, formation of voids chain via the motion of a jog, and creations of extended nodes and Lomer-Cottrell Lock are observed.

• 반도체디스플레이기술학회지
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• 제12권1호
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• pp.61-65
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• 2013

We investigated the wearable dynamics of diamond spherical abrasive during the substrate surface polishing under the pad compression via classical molecular dynamics modeling. We performed three-dimensional molecular dynamics simulations using the Morse potential functions for the copper substrate and the Tersoff potential function for the diamond abrasive. The pad hardness had a big impact on the wearable dynamics of the abrasive. The moving speed of the abrasive decreased with increasing hardness of the pad. As the hardness decreased, the abrasive was indented into the pad and then the sliding motion of the abrasive was increased. So the pad hardness was greatly influenced on the slide-to-roll ratio as well as the wearable rate.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년도 학술대회
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년 추계학술대회논문집
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.