• Journal of Advanced Marine Engineering and Technology
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• v.31 no.8
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• pp.932-938
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• 2007

The interaction between adherent molecules and gas molecules was modeled in molecular scale and simulated by the molecular dynamics method in order to understand the evaporation and removal processes of adherent molecules on metallic surface using high temperature gas flow. Methanol molecules were chosen as adherent molecules to investigate effects of adhesion quantify and gas molecular collisions because the industrial oil has too complex structures of fatty acid. The effects of adherent quantify, gas temperature and surface temperature for the evaporation rate of adherent molecules and the molecular removal mechanism were investigated and discussed in the present study. Evaporation and removal rates of adherent molecules from metallic surface calculated by the molecular dynamics method showed the similar dependence on surface temperature shown in the experimental results.

• Journal of Mechanical Science and Technology
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• v.18 no.12
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• pp.2104-2113
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• 2004

Surface degreasing method with premixed flame is proposed as the removal method of adherent impurities on materials. Effects of adherent molecular thickness and surface potential energy on evaporation rate of adherent molecules and molecular evaporation mechanism were investigated and discussed in the present study. Evaporation processes of adherent molecules on surface molecules were simulated by the molecular dynamics method to understand thermal phenomena on evaporation processes of adherent molecules by using high temperature gas like burnt gas. The calculation system was composed of a high temperature gas region, an adherent molecular region and a surface molecular region. Both the thickness of adherent molecules and potential parameters affceted the evaporation rate of adherent molecules and evaporation mechanism in molecular scale.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1928-1933
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• 2008

In this paper, elastic properties such as Young's modulus and Poisson's ratio of various transition metal nanofilms are calculated for the {100} and {110} surfaces by using molecular dynamics simulation. A new method using $3^{rd}$ order elastic constants and least square method is presented for the calculation of elastic constants. We also introduce analytical method of calculating elastic constants for EAM potential and it's results as the reference value to be compared with the simulation results.

• 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.

• International Journal of Automotive Technology
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• v.7 no.2
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• pp.121-128
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• 2006

The interaction between adherent molecules and gas molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand evaporation and removal processes of adherent molecules on metallic surface using high temperature gas flow. Methanol molecules were chosen as adherent molecules to investigate effects of adhesion quantity and gas molecular collisions because the industrial oil has too complex structures of fatty acid. Effects of adherent quantity, gas temperature, surface temperature and adhesion strength for the evaporation rate of adherent molecules and the molecular removal mechanism were investigated and discussed in the present study. Evaporation and removal rates of adherent molecules from metallic surface calculated by the molecular dynamics method showed the similar dependence on the surface temperature shown in the experimental results.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.893-896
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• 2012

Using molecular dynamics simulation method, we studied the carbon nanotube (CNT) non-covalently interacting with a polymer. As the polymer coiled around the CNT, the diameter of CNT deformed by more than 40% of its original value within 50 ps. By considering three different polymers, we conclude that the interaction between the CNT and polymer is governed by the number of repeating units in the polymer, not by the molecular weight of polymer.

• 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.

• 한국연소학회:학술대회논문집
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• 2004.11a
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• pp.161-166
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• 2004

A study of argon droplet vaporization is conducted using molecular dynamics. Instead of using traditional method such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the first-order stability for phase transition of a three dementional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-sperical droplet is changed into the spherical shape and droplet evaporates or condensates.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.23 no.7 s.166
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• pp.1223-1230
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• 1999

This paper addresses a novel optimization technique based on molecular dynamics simulation which has been utilized for physical model simulation at various disciplines. In this study, objective functions are considered to be potential functions, which depict molecular interactions. Comparisons of typical optimization method such as the steepest descent and the present method for several test functions are made. The present method shows applicability and stability in finding a global optimum.

• Interaction and multiscale mechanics
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• v.2 no.4
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• pp.353-374
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• 2009

A new seamless multiscale simulation was developed for coupling the continuum model with its molecular dynamics. Kriging-based Finite Element Method (K-FEM) is employed to model the continuum base of the entire domain, while the molecular dynamics (MD) is confined in a localized domain of interest. In the coupling zone, where the MD domain overlaps the continuum model, the overall Hamiltonian is postulated by contributions from the continuum and the molecular overlays, based on a quartic spline scaling parameter. The displacement compatibility in this coupling zone is then enforced by the Lagrange multiplier technique. A multiple-time-step velocity Verlet algorithm is adopted for its time integration. The validation of the present method is reported through numerical tests of one dimensional atomic lattice. The results reveal that at the continuum/MD interface, the commonly reported spurious waves in the literature are effectively eliminated in this study. In addition, the smoothness of the transition from MD to the continuum can be significantly improved by either increasing the size of the coupling zone or expanding the nodal domain of influence associated with K-FEM.