• 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.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.9 no.5
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• pp.1150-1153
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• 2008

The coupled oscillation of multi-walled carbon-nanotube (MWCNT) oscillators consisting of (5n, 5n) CNTs was investigated by molecular dynamics simulations. The results show that the inter-wall coupling leads to frequency splits. And there are consistently three primary frequency peaks for the quadric-walled, penta-walled and hexa-walled CNT oscillators. It is independent of the wall parameters, suggesting applications as triple-frequency generators. Furthermore, at least one of the primary frequencies of a MWCNT oscillator is lower than that of its double-walled counterpart.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.10 no.1
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• pp.91-95
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• 2009

We investigated the characteristics of a capacitive nano-accelerometer based on carbon nanotube by means of classical molecular dynamics simulations. The position of the telescoping nanotube was controlled by the externally applied force and the feedback sensing was achieved from the capacitance change. Considering energy dissipation, the oscillation features of the nano-accelerometers were similar, regardless of their initial displacements. The capacitance variations, which were almost linearly proportional to the applied acceleration, were monitored within an error tolerance.

• Proceedings of the Polymer Society of Korea Conference
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• 2006.10a
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• pp.112-112
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• 2006

Detailed surface characteristics of polymer films have been investigated by atomistic molecular dynamics simulations and NEXAFS spectroscopy experiments. The geometric confinement of the surfaces and the necessity to minimize the surface energy lead to the significant molecular organization and orientation in polymer surfaces, with their properties strongly depending upon the atomistic monomer structures. As compared with polymers, oligomeric electronic materials are much more readily aligned by employing various surface anchoring forces, rendering them highly attractive as polarized-light emitting materials and active semiconducting materials in thin film transistors.

• Journal of the Semiconductor & Display Technology
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• v.9 no.1
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• pp.1-4
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• 2010

We investigated a linear carbon nanotube motor serving as the key building block for nano-scale motion control by using molecular dynamics simulations. This linear nano-motor, is based on the electrostatically telescoping multi-walled carbon-nanotube with ultralow intershell sliding friction, is controlled by the gate potential with the capacitance feedback sensing. The resonant harmonic peaks are induced by the interference between the driving frequencies and its self-frequency. The temperature is very important factor to operate this nanomotor.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1896-1901
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• 2008

Single crystalline copper nanowires are subjected to bending tests using molecular dynamics simulations and the embedded atom method. To observe behaviors of nanowire, bending tests are performed for various rates of deflection and different boundary conditions: fixed-free and fixed-fixed. When the deflection of nanowire becomes large, twinnings and dislocations appear, and <100> crystal structure transforms to <110>. At high rates, phase transformation occurs in whole nanowire. But, at low rates, atomic structure changes to <110> phase partially. The final deformed structures are affected by the rate of deflection and boundary conditions. These effects can be important design parameters at nanoscale.

• Journal of Powder Materials
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• v.22 no.4
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• pp.247-253
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• 2015

The sintering mechanisms of nanoscale copper powders have been investigated. A molecular dynamics (MD) simulation with the embedded-atom method (EAM) was employed for these simulations. The dimensional changes for initial-stage sintering such as characteristic lengths, neck growth, and neck angle were calculated to understand the densification behavior of copper nano-powders. Factors affecting sintering such as the temperature, powder size, and crystalline misalignment between adjacent powders have also been studied. These results could provide information of setting the processing cycles and material designs applicable to nano-powders. In addition, it is expected that MD simulation will be a foundation for the multi-scale modeling in sintering process.

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2007.04a
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• pp.433-438
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• 2007

Mechanical behavior of copper Nanowire is investigated, An FCC Nanowire model composed of 1,408 atoms is used for NID simulation, Simulations are performed within NVT ensemble setting without periodic boundary conditions, Nose-Poincare MD algorithm is employed to guarantee preservation of Hamiltonian. Numerical tensile tests are carried out with constant strain rate, Stress-strain curve is constructed from the calculated Cauchy stresses and specified strain values, Non-linear behavior appears around $\varepsilon$=0.064, At this instance, starting of structural reorientations are observed.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.29 no.1 s.232
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• pp.159-168
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• 2005

In recent studies, it was reported that there existed the temperature discontinuity at a liquid-vapor interface in an equilibrium state. However, from the viewpoint of the classical thermodynamics, it is highly questionable result although considering that the experiments related with a boundary layer is very difficult due to the extremely thin thickness of it. To clarify whether the temperature discontinuity over a liquid-vapor interface really exists, the computer simulations were performed. From the simulation results, it could be concluded that the misconception in a temperature calculation might result in non-uniform temperature distributions over an interface under an equilibrium state.