• Proceedings of the Korean Society of Precision Engineering Conference
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• 2004.10a
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• pp.774-777
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• 2004

A rheology casting technology has some advantages compared with conventional forming processes such as die casting, squeeze casting and hot/cold forming. The liquid segregation is important on mechanical properties of materials using rheology casting. In this study, so, molecular dynamics simulations were performed for the control of liquid segregation. Because the dynamics of fluid flow about nano-scaled materials is completely different from continuum, molecular dynamics simulations were used. The behavior of particles was far from the truth according to boundary conditions in simple flow. But various movement of particles appear at two or more molecular simulations.

• 한국전산유체공학회:학술대회논문집
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• 2008.03a
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• Proceedings of the KSME Conference
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• 2003.04a
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• pp.1584-1589
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• 2003

This work applies the equilibrium molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and calculates diffusion coefficients by Green-Kubo equation derived from Einstein relationship. As a preliminary test, the diffusion coefficients of the pure argon fluid are calculated by equilibrium molecular dynamics simulation. It is found that the diffusion coefficients increase with decreasing the density and increasing the temperature. When both argon liquid and vapor phases are present, the effects of the system temperature on the diffusion coefficient are investigated. It can be seen that the diffusion coefficient significantly increases with the temperature of the system.

• 한국전산유체공학회:학술대회논문집
• /
• 2008.10a
• /
• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• Korean Journal of Materials Research
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• v.10 no.8
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• pp.581-588
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• 2000

Phase transition of the Lennard-Jonesian binary system with a free surface was studied by employing molecular dynamics simulation. The main focus of this study was to investigate the effect of size misfit and solute concentration on phase transition during heating and quenching. For a binary system with a free surface, the melting point and the critical quenching rate decrease as size misfit and solute concentration increase.

• 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.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1558-1563
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• 2004

This work applies the nonequilibrium molecular dynamics simulation method to study a Lennard-Jones liquid thin film suspended in the vapor and calculates the thermal conductivity by linear response function. As a preliminary test, the thermal conductivity of pure argon fluid are calculated by nonequilibrium molecular dynamics simulation. It is found that the thermal conductivity decrease with decreasing the density. When both argon liquid and vapor phase are present, the effects of the system temperature on the thermal conductivity are investigated. It can be seen that the thermal conductivity of liquid-vapor interface is constant with increasing the temperature

• Journal of the Korea Society for Simulation
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• v.6 no.1
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• pp.53-60
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• 1997

Results from a nonequilibrium molecular dynamics (NEMD) simulation are presented for an argon liquid subject to a shear flow. The segmented molecular dynamics method and the subtraction technique used in NEMD program to reduce the thermal fluctuation noise in data are studied with different shear rates. The standard deviation in the shear stress reduced from 0.030 to 0.004 by the segmented molecular dynamics method for 50 repeated segments. On the other hand, the standard deviation of the data remained the same when the subtraction technique was applied, where as the results of shear stress by constant value in a random way.

• Bulletin of the Korean Chemical Society
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• v.16 no.12
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• pp.1153-1162
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• 1995

The conformational details of β-lactose are investigated through molecular dynamics simulations in conjunction with the adiabatic potential energy map. The adiabatic energy map generated in vacuo contains five local minima. The lowest energy structure on the map does not correspond to the structure determined experimentally by NMR and the X-ray crystallography. When aqueous solvent effect is incorporated into the energy map calculation by increasing the dielectric constant, one of the local minima in the vacuum energy map becomes the global minimum in the resultant energy map. The lowest energy structure of the energy map generated in aquo is consistent with the one experimentally determined. Molecular dynamics simulations starting from those fivelocal minima on the vacuum energy map reveal that conformational transitions can take place among various conformations. Molecular dynamics simulations of the lactose and ricin B chain complex system in a stochastic boundary indicate that the most stable conformation in solution phase is bound to the binding site and that there are conformational changes in the exocyclic region of the lactose molecule upon binding.

• Journal of the Korean Society for Precision Engineering
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• v.12 no.4
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• pp.135-142
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• 1995

Recently, the analysis of microcutting with submicrometer depth of cut is tried to get a more high quality surface product, but to get a valuable result another method instead of conventional finite element method must be considered because finite element method is impossible for a very small focused region and mesh size. As the alternative method, Molecular Dynamics or Statics is suggested and accepted in the field of microcutting, indentation and crack propagation. In this paper using Molecular Dynamics simulation, the phenomena of microcutting with subnanometer chip thickness is studied and the cutting mechanism for tool edge configuration is evaluated. As the result of simulation the atomistic chip formation is achieved.