• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.8
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• pp.812-822
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• 2004

This paper shows that carbon nanotubes can be applied to a nanopipette. Nano space in atomic force microscope multi-wall carbon nanotube tips is filled with molecules and atoms with charges and then, the tips can be applied to nanopipette when the encapsulated media flow off under applying electrostatic forces. Since the nano space inside the tips can be refilled, the tips can be permanently used in ideal conditions of no chemical reaction and no mechanical deformation. Molecular dynamics simulations for nanopipette applications demonstrated the possibility of nano-lithography or single-metallofullerene-transistor array fabrication.

• Proceedings of the IEEK Conference
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• 2003.07b
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• pp.735-738
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• 2003

In this paper, we report a molecular dynamics (MD) simulation of the ion implantation for nano-scale devices with ultra-shallow junctions. In order to model the profile of ion distribution in nanometer scale, the molecular dynamics with a damage model has been employed. As an exemplary case, we calculate the dopant profile during the ion implantation of B, As, and Ge.

• Proceedings of the KSME Conference
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• 2001.11a
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• pp.252-257
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• 2001

With the help of newly arrived technology such as PC clustering, molecular dynamics (MD) seems to be promising for large-scale materials simulations. A cost-effective cluster is set up using commodity PCs connected over Ethernet with fast switching devices and free software Linux. Executing MD simulations in the parallel sessions makes it possible to carry out large-scale materials simulations at acceptable computation time and costs. In this study, the MD computer code for fracture simulation is modified to comply with MPI (Message Passing Interface) specification, and runs on the PC cluster in parallel mode flawlessly. It is noted that PC clusters can provide a rather inexpensive high-performance computing environment comparing to supercomputers, if properly arranged.

• Journal of Advanced Marine Engineering and Technology
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• v.28 no.3
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• pp.441-450
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• 2004

The velocity distribution of gas molecules from the experimental results was confirmed as the same with the Maxwell-Boltzmann's theoretical results within the experimental error. This study is on the realization of the Maxwell-Boltzmann's velocity distribution of gas molecules by the molecular dynamics(MD) method. The Maxwell-Boltzmann's velocity distribution of gas molecules is extremely important to confirm the equilibrium state because the properties of a thermodynamic system shall be obtained from the system's equilibrium configuration in the MD method. This study is the first trial in the successive researches to calculate the properties of a thermodynamic system by the computer simulations. We confirmed that the maxwell-boltzmann's velocity distribution is developed in some transient time after starting a simulation and dependent on the size of a system. Also it is found that the velocity distribution has no relation with an initial configuration of gas molecules.

• Proceedings of the KSME Conference
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• 2003.04a
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• pp.1083-1088
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• 2003

Molecular dynamics simulations on the deformation behavior of single-walled carbon nanotube are performed. Formation energies of CNT's by interatomic potentials are computed and compared with ab initio results. Bending and axial compression are applied under lattice statics and NVT ensemble conditions. Specifically, we focus on the mechanism of kink formation in bending. The simulation results are comprehensively explained in the framework of atomistic energetics. The effects of temperature and chirality on the deformation of carbon nanotube are also studied.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3527-3531
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• 2014

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux auto-correlation functions overestimate the experimental data except $H_2$.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.31 no.8
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• pp.826-832
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• 2007

Fully flexible cell preserves Hamiltonian in structure so that the symplectic time integrator is applicable to the equations of motion. In the direct formulation of fully flexible cell N-Sigma-T ensemble, a generalized leapfrog time integration (GLF) is applicable for fully flexible cell simulation, but the equations of motion by GLF has structure of implicit algorithm. In this paper, the time integration formula is derived 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. Thus the simple and completely explicit recursion formula was obtained. We compare the performance and the result of present splitting time integration with those of the implicit generalized leapfrog time integration.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.32 no.12
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• pp.1047-1054
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• 2008

In this paper, the molecular dynamics (MD) simulations are performed with single-crystal copper blocks under simple shear and simple tension to investigate the effect of size and crystal orientation. There are many variances to give influences such as deformation path, temperature, specimen size and crystal orientation. Among them, the crystal orientation has a primary influence on the volume averaged stress. The numerical results show that the volume averaged shear stress decreases as the specimen size increases and as the crystal orientation changes from single to octal. Furthermore, the Schmid factor and yield stress for crystal orientation are evaluated by using the MD simulation on the standard triangle of stereographic projection.

• Proceedings of the KSME Conference
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• 2003.11a
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• pp.228-232
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• 2003

It has recently been shown that the instability of thin film of a nanoscale can be used in the processes of building nano-size structures, which have potential practical importance in nanotechnology. Molecular dynamics simulation is conducted to probe the thin fluid film of a nano-size and its dynamic behavior during destabilization and structure formation. Non-continuum characteristics are shown in the properties like pressure tensor, viscosity, and thermal conductivity. The thermocapillary force induces a slow growth of long waves in the scale considered. A long-range interaction with the solid wall induces vertical structures, whose formation time and space between neighbors are proportional to the strength of the interaction.

• Transactions on Electrical and Electronic Materials
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• v.4 no.1
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• pp.1-6
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• 2003

We have studied the size confinement effect on the properties of melting-like transition of small icosahedral copper clusters using a classical molecular dynamics simulation based on a well fitted empirical potential. We investigated the caloric curves of icosahedron nanoclusters and the significant depression in the melting temperatures of the copper nanoclusters was compared with that of the bulk copper. A structural transitions from decahedral to icosahedral shapes were shown. As the cluster size increased, the melting temperature increased, and the latent heat increased but seem to be saturated. However, the specific heat was unrelated to the cluster size.