• Bulletin of the Korean Chemical Society
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• v.32 no.4
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• pp.1336-1340
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• 2011

Molecular dynamics simulations have been performed to investigate the transport properties of self-diffusion coefficients in the penetrable-sphere model system. The resulting simulation data for the product of the packing fraction and the self-diffusion coefficient exhibit a transition from an increasing function of density in lower repulsive systems, where the soft-type collisions are dominant, to a decreasing function in higher repulsive systems, where most particle collisions are the hard-type reflections due to the low-penetrability effects. A modified Enskog-like equation implemented by the effective packing fraction with the mean-field energy correction is also proposed, and this heuristic approximation yields a reasonably good result even in systems of high densities and high repulsive energy barriers.

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.506-511
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• 2007

Mechanical behavior of copper nanowire is investigated. An FCC nanowire model composed of 1,408 atoms is used for MD simulation. Simulations are performed within NVT ensemble setting without periodic boundary conditions. $Nos\acute{e}-Poincar\acute{e}$ MD algorithm is employed to guarantee preservation of Hamiltonian and temperature. Numerical tensile tests of Nanowire are carried out with constant strain rate. Additionally, temperature and strain rate effects are considered. Stress-strain curve is constructed from the calculated Cauchy stresses and specified strain values. In (22,4,4) Copper nanowire, non-linear behavior appears around ${\epsilon}\simeq0.09.$ At this instance, starting of structural reorientations are observed. At the onset of reorientation, the modulus characteristics are also investigated.

• Proceedings of the IEEK Conference
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• 1998.06a
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• pp.335-338
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• 1998

We have calculated ultra-low energy silicon-self ion implantations and silicon damages through classical molecular dynamics simulation using empirical potentials. We tested whether the recently developed environment-dependent interatomic ptential (EDIP) was suitable for ultra low ion implantation simulation, and found that point defects formation energies were in good agrrement with other theoretical calculations, but the calculated vacancy migration energy was overestimated. The number of isolated defects that are produced by collision cascades are onlya few of the total number of defects, and fmost of the damages are concentrated into amorphous-like pockets.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2006.04a
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• pp.389-394
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• 2006

Fully flexible cell preserves Hamiltonian in structure, so the symplectic time integrator is applied to the equations of motion. Primarily, generalized leapfrog time integration (GLF) is applicable, but the equations of motion by GLF have some of implicit formulas. The implicit formulas give rise to a complicate calculation for coding and need an iteration process. In this paper, the time integration formulas are obtained for the fully flexible cell molecular dynamics simulation by using the splitting time integration. It separates flexible cell Hamiltonian into terms corresponding to each of Hamiltonian term, so the simple and completely explicit recursion formula was obtained. The explicit formulas are easy to implementation for coding and may be reduced the integration time because they are not need iteration process. We are going to compare the resulting splitting time integration with the implicit generalized leapfrog time integration.

• Nuclear Engineering and Technology
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• v.41 no.1
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• pp.21-38
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• 2009

The use of multi scale modeling concepts and simulation techniques to study the destabilization of an ultrathin layer of oxide interface between a metal substrate and the surrounding environment is considered. Of particular interest are chemo-mechanical behavior of this interface in the context of a molecular-level description of stress corrosion cracking. Motivated by our previous molecular dynamics simulations of unit processes in materials strength and toughness, we examine the challenges of dealing with chemical reactivity on an equal footing with mechanical deformation, (a) understanding electron transfer processes using first-principles methods, (b) modeling cation transport and associated charged defect migration kinetics, and (c) simulation of pit nucleation and intergranular deformation to initiate the breakdown of the oxide interlayer. These problems illustrate a level of multi-scale complexity that would be practically impossible to attack by other means; they also point to a perspective framework that could guide future research in the broad computational science community.

• Membrane and Water Treatment
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• v.8 no.6
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• pp.553-562
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• 2017

In the present study, the water desalination across the penta-graphene has been explored by using molecular dynamics simulation. The penta-graphene, a new carbon allotrope, introduced theoretically in 2015. It was shown that this carbon nanostructure is slightly stiffer against buckling in comparison with the graphene nanoribbons. The effect of radius of curvature (ROC) of the membrane, pore size, and applied pressure, on water flow rate, and salt rejection is investigated. It is shown that salt rejection, and the shape of the oxygen density distribution inside the pore can be influenced by the ROC of membrane. Finally, it is shown that the ROC, and pore size of 2D membranes, play an important role in the salt rejection.

• 한국전산유체공학회:학술대회논문집
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• 2008.03b
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• pp.660-661
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• 2008

Nanotubes fabricated with diverse materials show different hydrophobic properties. The hydrophobic property is one of key properties for possible applications to ion channels due to their affinity. This study focuses on the structures of water molecules inside nanotubes with varying hydrophobicity using molecular dynamics simulation. Hydrophobicity here is determined by varying the attraction term in Lennard-Jones potential. The number of water molecules inside hydrophilic nanotubes increase, as expected, and their mobilities also increase. This trend is rather discrete with increasing number of water molecules and this discreteness is attributed to hydrogen bond. We plan to perform energy analysis to understand these structural results.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.31 no.8
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• pp.862-869
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• 2007

The compressive and torsional buckling behavior of carbon nanotube bundles at room temperature is examined with classical molecular dynamics simulation. The critical compressive load and stiffness of a single carbon nanotube in the bundle are found to be similar to those of individual carbon nanotubes. However, the critical torsional moment and stiffness of a single carbon nanotube in the bundle are found to be higher than those of individual carbon nanotubes. In addition, this study demonstrates that van der Waals interactions between the nanotubes in the bundle significantly affect the critical compressive load of the nanotube bundle.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1794-1799
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• 2008

The effect of misfit on the indentation behaviour of silver coated copper multilayer was studied by molecular dynamics simulation. It was found that the misfit bands on interface formed by the mismatch of lattice structure between copper and silver in slip direction [110] and the dislocation band width depended on the mismatched lattice constants of materials. More dislocations were created and glided by indentation, which created a "four-wing flower" structure consisting of pile. up of dislocation at the interface. The size of "flower" depended on the thickness of silver layer. The critical thickness for "flower" was approximately 4nm above which the "flower" disappeared. As the result, deformation mechanisms such as dislocation pile-up, dislocation cross-slip and movement of misfit dislocation were revealed. Only silver atoms in the dislocation pile-up were involved in the creation of the "flower" while the dislocations in copper were glided in slip direction on interface.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1891-1895
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• 2008

Water covers 70% of the earth's surface and the human body consist of 75% of it. It is clear that water is one of the prime elements responsible for life on earth. Over the last 30 years or so, numerous studies have attempted to find out more about the water microscopically. In this paper, we investigated how the receding and advancing contact angle of the moving water droplet changes on a solid surface having various LJ epsilon parameters. To observe the dynamic contact angle history, a body force applied to all water molecules after obtained the water droplet in equilibrium with the solid surface. We obtained the density profile and receding and advancing contact angle of the moving water droplet