• Bulletin of the Korean Chemical Society
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• 제33권1호
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• pp.167-170
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• 2012

A test-area molecular dynamics simulation method for the vapor-liquid interface of argon through a Lennard-Jones intermolecular potential is presented in this paper as a primary study of interfacial systems. We found that the calculated density profile along the z-direction normal to the interface is not changed with time after equilibration and that the values of surface tension computed from this test-area method are fully consistent with the experimental data. We compared the thermodynamic properties of vapor argon, liquid argon, and argon in the vapor-liquid interface. Comparisons are made with kinetic and potential energies, diffusion coefficient, and viscosity.

• Journal of Advanced Marine Engineering and Technology
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• 제20권3호
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• pp.11-18
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• 1996

Liquid droplets of water and argon surrounded by their vapor have been simulated by the milecular dynamics method. To explore the surface phenomena of clusters, each molecule is classified into 'liquid', 'surface', or 'vapor' with respect to the number of neighbor molecules. The contribution of a 'surface' molecule of the water cluster to the far infrared spectrum is almist the same as that of the 'liquid' molecule. Hence, the liquid-vapor interface is viewed as geometrically and temporally varying boundary of 'liquid' molecules with only a single layer of 'surface' molecules that might have different characteristics from the 'liquid' molecules. The time scale of the 'phase change' of each molecule is estimated for the argon cluster by observing the instantancous kinetic and potential energies of each molecule. To compare the feature of clusters with macroscopic droplets, the temperature dependence of the surface tension of the argon cluster is estimated.

• Bulletin of the Korean Chemical Society
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• 제28권8호
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• pp.1371-1374
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• 2007

The velocity auto-correlation (VAC) function of liquid argon in the Green-Kubo formula decays quickly within 5 ps to give a well-defined diffusion coefficient because the velocity is the property of each individual particle, whereas the stress (SAC) and heat-flux auto-correlation (HFAC) functions for shear viscosity and thermal conductivity have non-decaying, long-time tails because the stress and heat-flux appear as system properties. This problem can be overcome through N (number of particles)-fold improvement in the statistical accuracy, by considering the stress and the heat-flux of the system as properties of each particle and by deriving new Green-Kubo formulas for shear viscosity and thermal conductivity. The results obtained for the transport coefficients of liquid argon obtained are discussed.

• 대한화학회지
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• 제58권5호
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• pp.500-503
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• 2014

• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 춘계학술대회
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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.

• Bulletin of the Korean Chemical Society
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• 제24권2호
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• pp.178-182
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• 2003

The stress and the heat-flux auto-correlation functions in the Green-Kubo formulas for shear viscosity and thermal conductivity have non-decaying long-time tails. This problem can be overcome by improving the statistical accuracy by N (number of particles) times, considering the stress and the heat-flux of the system as properties of each particle. The mean square stress and the heat-flux displacements in the Einstein formulas for shear viscosity and thermal conductivity are non linear functions of time since the quantities in the mean square stress and the heat-flux displacements are not continuous under periodic boundary conditions. An alternative to these quantities is to integrate the stress and the heat-flux with respect to time, but the resulting mean square stress and heat-flux displacements are still not linear versus time. This problem can be also overcome by improving the statistical accuracy. The results for transport coefficients of liquid argon obtained are discussed.

• Journal of Welding and Joining
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• 제11권1호
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• pp.73-79
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• 1993

The phenomenon of metal transfer has been investigated for different transfer modes using a digital high speed motion analyzer and an arc shadow-graphing system based on a laser source and related optical system. It was observed that the pinch instability phenomenon did not occur for the globular transfer mode, since the liquid globule was then spherical rateher than a cylindrical liquid bar. On increasing the ratio of carbon dioxide to argon, the transition current from globular to spray transfer generally increased, but it is interesting that the transition was observed to occur at the lowest current in a 5% CO$_{2}$-95% argon gas mixture. For pure carbon dioxide and helium shielding gases, the drop frequency increased slowly with increasing current. At high currents or an argon based shielding gas, the length of liquid bar decreased as the carbon dioxide content increased. The acceleration of a droplet within the arc was determined using the gas drag force theory and was found to be greater than the experimental results.

• Bulletin of the Korean Chemical Society
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• 제33권11호
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• pp.3805-3809
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• 2012

Results for molecular dynamics simulation method of small liquid drops of argon (N = 1200-14400 molecules) at 94.4 K through a Lennard-Jones intermolecular potential are presented in this paper as a preliminary study of drop systems. We have calculated the density profiles ${\rho}(r)$, and from which the liquid and gas densities ${\rho}_l$ and ${\rho}_g$, the position of the Gibbs' dividing surface $R_o$, the thickness of the interface d, and the radius of equimolar surface $R_e$ can be obtained. Next we have calculated the normal and transverse pressure tensor ${\rho}_N(r)$ and ${\rho}_T(r)$ using Irving-Kirkwood method, and from which the liquid and gas pressures ${\rho}_l$ and ${\rho}_g$, the surface tension ${\gamma}_s$, the surface of tension $R_s$, and Tolman's length ${\delta}$ can be obtained. The variation of these properties with N is applied for the validity of Laplace's equation for the pressure change and Tolman's equation for the effect of curvature on surface tension through two routes, thermodynamic and mechanical.

• 오토저널
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• 제6권1호
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• pp.46-54
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• 1984

We applies Molecular Dynamics simulation technics to a system of Lennard-Jones potential interacting Argon liquid to study shear flow behavior. The thermodynamic state of the system is .rho.=35.54 Kg, mole/m$^{3}$, T=86.5.deg. K which is the triple point of Argon liquid. We applies shear rate : .epsilon.=9.26*10$^{9}$ 1/sec in the system. We find the response function, shear viscosity changes, and shear rate build-up as a function of time. We also find the thermal conductivity in a soft-sphere system.

• 한국분무공학회지
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• 제18권3호
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• pp.140-145
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• 2013

Sub/supercritical spray experiments were conducted, and cryogenic nitrogen and gaseous argon were selected for simulants. liquid nitrogen and gaseous argon were injected in subcritical case, and supercritical nitrogen and near-critical gaseous argon were injected in near-critical/supercritical cases. shadowgraph method was used to visualize spray, and analyzed about the breakup length. The breakup length was measured from numbers of Instantaneous shadowgraph Images from each case, and they were compared with momentum flux ratios and density ratios. It was observed that the relation between breakup length and momentum flux ratio was fitted into former experiment results. and the reasonable constant was suggested about the relation between breakup length and density ratio.