• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.16 no.6
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• pp.454-459
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• 2003

We investigate the structure and properties of SiC (Silicon Carbide) nanotubes using molecular dynamics simulation based on the Tersoff bond-order potential. For small diameter tubes, the Si-C bond distance of SiC nanotubes decreases as the nanotube diameter is decreased, due to curvature of the nanotube surface. We find that Young's modulus of SiC nanotubes is somewhat smaller than that of the other nanotubes considered so far. However, Young's modulus for SiC nanotubes is larger than that of ${\beta}$-SiC and almost equal to the experimental value for SiC nanorod and SiC whisker. The strain energy of the SiC nanotubes is also lower than that of the other nanotubes. The lower strain energy of SiC nanotubes raises the possibility of synthesis of SiC nanotubes.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.70-75
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• 2015

Fasciclin 1 (FAS1) is an extracellular protein whose aggregation in cornea leads to visual impairment. While a number of FAS1 mutants have been studied that exhibit enhanced/decreased aggregation propensity, no structural information has been provided so far that is associated with distinct aggregation potential. In this study, we have investigated the structural and thermodynamic characteristics of the wild-type FAS1 and its two mutants, R555Q and R555W, by using molecular dynamics simulations and three-dimensional reference interaction site model (3D-RISM) theory. We find that the hydrophobic solvent accessible surface area increases due to hydrophobic core repacking in the C-terminus caused by the mutation. We also find that the solvation free energy of the mutants increases due to the enhanced non-native H-bonding. These structural and thermodynamic changes upon mutation contribute to understand the aggregation of these mutants.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• 한국정보디스플레이학회:학술대회논문집
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• 2009.10a
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• pp.607-609
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• 2009

We present a Brownian molecular dynamics computer simulation method for calculating the rotational viscosity of the liquid crystal mixture comprising pentylcyanobiphenol (5CB) and decylcyanobiphenol (10CB). Mean director of the ensemble has been used as a nematic director. Results show a good agreement with experimental ones [Sudeshna DasGupta et al., Physics Letters A 306(2003)235-242].

• Journal of Advanced Marine Engineering and Technology
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• v.20 no.3
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• pp.11-18
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• 1996

Liquid droplets of water and argon surrounded by their vapor have been simulated by the milecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almist the same as that of the 'liquid' molecule. Hence, the liquid-vapor interface is viewed as geometrically and temporally varying boundary of 'liquid' molecules with only a single layer of 'surface' molecules that might have different characteristics from the 'liquid' molecules. The time scale of the 'phase change' of each molecule is estimated for the argon cluster by observing the instantancous kinetic and potential energies of each molecule. To compare the feature of clusters with macroscopic droplets, the temperature dependence of the surface tension of the argon cluster is estimated.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.28 no.5
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• pp.547-553
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• 2004

A hemispherical asperity moving over a flat plane is simulated based on classical molecular dynamics. The asperity and the plane consist of silicon atoms whose interactions are governed by the Tersoff three-body potential. The gap between the asperity and the plane is maintained to produce attractive normal force in order to investigate the adhesive friction and wear. The simulation focuses on the influence of crystallographic orientation of the contacting surfaces and the moving direction. It is demonstrated that the adhesive friction and wear are lower when crystallographic orientations of the contacting surfaces are different, and also depend on the moving direction relative to the crystal1ographic orientation.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.33 no.8
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• pp.559-564
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• 2009

The variation in the shape of water droplet moving on atomistically smooth solid surface in the presence of a constant body force is simulated using molecular dynamics simulation. We investigated how the advancing and receding contact angle of the moving water droplet changes on a solid surface having various characteristic energies. From the MD simulation results, we obtained the density profile defined as the number of water molecules at a given position. Then, assuming the water droplet periphery to be a circle, we calculated the contact angles by using a nonlinear fitting of the half-density contour line. The present simulation clearly shows the different profile of the advancing and receding contact angle for these three different interaction potential between the water droplet and the solid surface.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.553-557
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• 2013

The stretching vibration of OH of ice Ih is studied by Car-Parrinello molecular dynamics in regarding the effect of mixed H/D contamination while the vibrational spectrum is considered by velocity-velocity autocorrelations of the sampled ensemble. When hydrogen atoms are immersed randomly into the deuterated ice, a typical vibrational frequency of OH stretching mode is observed to be similar to that from the pure $H_2O$ ice. When focusing on the correlation of isolated neighboring OH stretching, a narrower and blue shifted peak is observed at the high frequency range as a result of the screening from the complex many body correlations by $D_2O$ environment. It is also specifically related to the symmetric intermolecular correlations between neighboring OH stretching modes. More enhanced high frequency range can be explained by the expansion of such two body correlations to collective many body correlations among all possible OH stretching modes. This contribution becomes important when it involves in chemical interactions via excitation of such vibrational states.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2004.03a
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• pp.418-425
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• 2004

Characteristics of a liquid-vapor interface where a nonequilibrium condensation flow exists are considered based on molecular dynamics simulations, The condensation coefficient, the velocity distributions of the reflected and evaporated molecules and the number flux of the evaporated molecules are compared with those under the liquid-vapor equilibrium. The comparison shows that the condensation coefficient under the nonequilibrium condensation is slightly larger and the number flux of the evaporated molecules is considerably smaller than those under the liquid-vapor equilibrium. The net condensation flux under the nonequilibrium condensation is underestimated if it is evaluated from the condensation coefficient and the number flux of the evaporated molecules under the liquid-vapor equilibrium. However the underestimation is relatively small.

• Advances in concrete construction
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• v.4 no.4
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.