• The Bulletin of The Korean Astronomical Society
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• v.35 no.2
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• pp.75.2-75.2
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• 2010

We have studied the statistical properties of turbulence in molecular clouds identified in the Boston University - Five College Radio Astronomy Observatory (BU-FCRAO) Galactic Ring Survey (GRS). Toward this end, the probability density function (PDF) and velocity distribution were measured for about 50 molecular clouds. We found there exists a good correlation between the PDF width and the velocity dispersion for these molecular clouds. In order to investigate how general properties of astrophysical turbulence depends on the plasma parameters such as magnetic field strength and sonic Mach number, we performed three-dimensional MHD simulations. We then examined if the observed characteristics of interstellar turbulence are consistent with theoretical results from MHD simulations.

• Bulletin of the Korean Chemical Society
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• v.23 no.3
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• pp.441-446
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• 2002

We have presented the results of thermodynamic, structural and dynamic properties of liquid benzene, toluene, and p-xylene in canonical (NVT) ensemble at 293.15 K by molecular dynamics (MD) simulations. The molecular model adopted for these molecules is a combination of the rigid body treatment for the benzene ring and an atomistically detailed model for the methyl hydrogen atoms. The calculated pressures are too low in the NVT ensemble MD simulations. The various thermodynamic properties reflect that the intermolecular interactions become stronger as the number of methyl group attached into the benzene ring increases. The pronounced nearest neighbor peak in the center of mass g(r) of liquid benzene at 293.15 K, provides the interpretation that nearest neighbors tend to be perpendicular. Two self-diffusion coefficients of liquid benzene at 293.15 K calculated from MSD and VAC function are in excellent agreement with the experimental measures. The self-diffusion coefficients of liquid toluene also agree well with the experimental ones for toluene in benzene and for toluene in cyclohexane.

• Proceedings of the Korean Society for Technology of Plasticity Conference
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• 2007.10a
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• pp.348-351
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• 2007

Simulations of the buckling behavior of a single wall carbon nanotube(SWCNT) was carried out using molecular dynamics simulation. Molecular dynamics simulations were done with 1fs of time step. Tersoff's potential function was used as the interatomic potential function since it has been proved to be reliable to describe the C-C bonds in carbon nanotubes. Compressive force was applied by moving the top end of the nanotube at a constant velocity. Buckling behavior under compressive load was observed for (15,15) armchair SWCNTs with 2nm of diameter and 24.9nm of length. Buckling load and critical strain is obtained from the MD simulation. Deformation occurred on the top region of the CNT because of fast downward velocity.

• Interaction and multiscale mechanics
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• v.6 no.2
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• pp.127-136
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• 2013

In this study, atomistic simulations are performed to study the effect of Al solute on the behaviour of edge dislocation in Mg alloys. After the dissociation of an Mg basal edge dislocation into two Shockley partials using molecular mechanics, the interaction between the dislocation and Al solute at different temperatures is studied using molecular dynamics. It appears from the simulations that the critical shear stress increases with the Al solute concentration. Comparing with the solute effect at T = 0 K, however, the critical shear stress at a finite temperature is lower since the kinetic energy of the atoms can help the dislocation conquer the energy barriers created by the Al atoms. The velocity of the edge dislocation decreases as the Al concentration increases when the external shear stress is relatively small regardless of temperature. The Al concentration effect on the dislocation velocity is not significant at very high shear stress level when the solute concentration is below 4.0 at%. Drag coefficient B increases with the Al concentration when the stress to temperature ratio is below 0.3 MPa/K, although the effect is more significant at low temperatures.

• Journal of the Semiconductor & Display Technology
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• v.10 no.3
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• pp.49-52
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• 2011

This paper shows the results of classical molecular dynamics modeling for the interaction between spherical nano abrasive and substrate in chemical mechanical polishing processes. Atomistic modeling was achieved from 3-dimensional molecular dynamics simulations using the Morse potential functions for chemical mechanical polishing. The abrasive dynamics was modeled by three cases, such as slipping, rolling, and rotating. Simulation results showed that the different dynamics of the abrasive results the different features of surfaces. The simulation concerning polishing pad, abrasive particles and the substrate has same results.

• Bulletin of the Korean Chemical Society
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• v.29 no.11
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• pp.2172-2182
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• 2008

• Journal of the Mineralogical Society of Korea
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• v.29 no.4
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• pp.209-220
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• 2016

Clay minerals are a major player to determine geochemical cycles of trace metals and carbon in the critical zone which covers the atmosphere down to groundwater aquifers. Molecular dynamics (MD) simulations can examine the Earth materials at an atomic level and, therefore, provide detailed fundamental-level insights related to physicochemical properties of clay minerals. In the current study, we have applied classical MD simulations with clayFF force field to dioctahedral clay minerals (i.e., gibbsite, kaolinite, and pyrophyllite) to analyze and compare structural parameters (lattice parameter, atomic pair distance) with experiments. We further calculated vibrational power spectra for the hydroxyls of the minerals by using the MD simulations results. The MD simulations predicted lattice parameters and interatomic distances respectively deviated less than 0.1~3.7% and 5% from the experimental results. The stretching vibrational wavenumber of the hydroxyl groups were calculated $200-300cm^{-1}$ higher than experiment. However, the trends in the frequencies among different surface hydroxyl groups of each mineral was consistent with experimental results. The angle formed by the surface hydroxyl group with the (001) plane and hydrogen bond distances of the surface hydroxyls were consistent with experimental result trends. The inner hydroxyls, however, showed results somewhat deviated from reported data in the literature. These results indicate that molecular dynamics simulations with clayFF can be a useful method in elucidating the roles of surface hydroxyl groups in the adsorption of metal ions to clay minerals.

• Nuclear Engineering and Technology
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• v.41 no.1
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• pp.11-20
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• 2009

Radiation effects on materials are inherently multiscale phenomena in view of the fact that various processes spanning a broad range of time and length scales are involved. A multiscale modeling approach to embrittlement of pressure vessel steels is presented here. The approach includes an investigation of the mechanisms of defect accumulation, microstructure evolution and the corresponding effects on mechanical properties. An understanding of these phenomena is required to predict the behavior of structural materials under irradiation. We used molecular dynamics (MD) simulations at an atomic scale to study the evolution of high-energy displacement cascade reactions. The MD simulations yield quantitative information on primary damage. Using a database of displacement cascades generated by the MD simulations, we can estimate the accumulation of defects over diffusional length and time scales by applying kinetic Monte Carlo simulations. The evolution of the local microstructure under irradiation is responsible for changes in the physical and mechanical properties of materials. Mechanical property changes in irradiated materials are modeled by dislocation dynamics simulations, which simulate a collective motion of dislocations that interact with the defects. In this paper, we present a multi scale modeling methodology that describes reactor pressure vessel embrittlement in a light water reactor environment.

• Bulletin of the Korean Chemical Society
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• v.26 no.12
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• pp.2001-2006
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• 2005

Glycoproteins and glycolipids play key roles in intracellular reactions between cells and their environments at the membrane surface. For better understanding of the nature of these events, it is necessary to know threedimensional structures of those carbohydrates, involved in them. Since carbohydrates contain many hydroxyl groups which can serve both as hydrogen bond donors and acceptors, hydrogen bond is an important factor stabilizing the structure of carbohydrate. DMSO is an aprotic solvent frequently used for the study of carbohydrates because it gives detailed insight into the intramolecular hydrogen bond network. In this study, conformational properties and the hydrogen bonds in $\beta$-lactose in DMSO are investigated by NMR spectroscopy and molecular dynamics simulations. NOEs, temperature coefficients, deuterium isotope effect, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O3 and HO2' in $\beta$-lactose and also OH3 in $\beta$-lactose may form an intermolecular hydrogen bond with DMSO.

• Journal of ILASS-Korea
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• v.13 no.1
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• pp.34-41
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• 2008

Molecular dynamic simulations have been carried out to study the effect of the nano-structure substrate and its temperature on cluster laminating. The interaction between substrate molecules and liquid molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the liquid cluster on nano-structure substrate. In the present model, the Lennard-Jones potential is applied to mono-atomic molecules of argon as liquid and platinum as nano-structure substrate to perform simulations of molecular dynamics. The effect of wettability on a substrate was investigated for the various beta of Lennard-Jones potential. The behavior of the liquid cluster and nano-structure substrate depends on interface wettability and function of molecules force, such as attraction and repulsion, in the collision progress. Furthermore, nano-structure substrate temperature and beta of Lennard-Jones potential have effect on the accumulation ratio. These results of simulation will be the foundation of coating application technology for micro fabrication manufacturing.