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

• Bulletin of the Korean Chemical Society
• /
• v.12 no.3
• /
• pp.309-315
• /
• 1991

The thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity-of liquid argon at 94.4 K and 1 atm are calculated by non-equilibrium molecular dynamics (NEMD) simulations of a Lennard-Jones potential and compared with those obtained from Green-Kubo relations using equilibrium molecular dynamics (EMD) simulations and with experimental data. The time-correlation functions-the velocity, pressure, and heat flux auto-correlation functions-of liquid argon obtained from the EMD simulations show well-behaved smooth curves which are not oscillating and decaying fast around 1.5 ps. The calculated self-diffusion coefficient from our NEMD simulation is found to be approximately 40% higher than the experimental result. The Lagrange extrapolated shear viscosity is in good agreement with the experimental result and the asymptotic formula of the calculated shear viscosities seems to be an exponential form rather than the square-root form predicted by other NEMD studies of shear viscosity. The agreement for thermal conductivity between the simulation results (NEMD and EMD) and the experimental result is within statistical error. In conclusion, through our NEMD and EMD simulations, the overall agreement is quite good, which means that the Green-Kubo relations and the NEMD algorithms of thermal transport coefficients for simple liquids are valid.

• 한국정보디스플레이학회:학술대회논문집
• /
• 2002.08a
• /
• pp.409-412
• /
• 2002

We found that polyimide surfaces bombarded by a low energy argon ion beam align liquid crystals. The pretilt angle of the liquid crystals is controlled by ion beam parameters, such as the energy of the incident ions, the angle of incidence, exposure time and current density. The alignment direction of liquid crystal on substrates corresponded to ion beam direction. By argon ion beam the pretilt angle of the liquid crystals was controlled between $0.5^{\circ}$ and $4^{\circ}$for SE-3140 under the proper conditons. By the atomic force microscope (AFM), polyimide surfaces before and after bombarded by ion beam are compared.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.9
• /
• pp.3039-3042
• /
• 2012

Pressure tensors at the planar surface of liquid-vapor argon are evaluated from the virial theorem, Irving-Kirkwood, and Harasima versions using a test-area molecular dynamics simulation method through a Lennard-Jones intermolecular potential at two temperatures. We found that the normal and transverse components of the pressure tensor, $p_N(z)$ and $p_T(z)$, obtained from the virial theorem and Harasima version are essentially the same. The normal component of the pressure tensor from Irving-Kirkwood version, $p_N^{IK}(z)$, is shown to be a nearly constant at the lower temperature, independent of z, as agreed in a previous study, but not for $p_N^H$(z), while the transverse components, $p_T^{IK}(z)$ and $p_T^H(z)$, are almost the same. The values of surface tension for both versions computed from $p_N(z)-p_T(z)$ are also the same and are fully consistent with the experimental data.

• Nuclear Engineering and Technology
• /
• v.6 no.3
• /
• pp.171-182
• /
• 1974

Sound dispersion in simple fluids is analyzed applying a generalized hydrodynamic ethod for time correlation functions. The effects of shear relaxation on the sound dispersion are examined for liquid argon and a dilute hard-sphere gas. In the case of liquid argon, the dispersion predicted by the theory over quite a wide range of wavenumbers exhibits the combined effects of shear relaxation and structural correlations. The results for a dilute gas indicate that that the inclusion of shear relaxation gives a qualitative improvement of Wavier-Stokes theory.

• Journal of the Korean Ceramic Society
• /
• v.44 no.8
• /
• pp.412-418
• /
• 2007

The atomic scale details of the melting of solid argon were monitored with the aid of molecular dynamics simulations. The potential energy distribution is substantially disturbed by an increase in the interatomic distance and the random of set distance from the lattice points, with increasing temperature. The potential energy barriers between the lattice points decrease in magnitude with the temperature. Eventually, at the melting point, these barriers can be overcome by atoms that are excited with the entropy gain acquired when the atoms obtain rotational freedom in their atomic motion, and the rotational freedom leads to the collapse of the crystal structure. Furthermore, it was found that the surface of crystals plays an important role in the melting process: the surface eliminates the barrier for the nucleation of the liquid phase and facilitates the melting process. Moreover, the atomic structure of the surface varies with increasing temperature, first via surface roughening and then, before the bulk melts, via surface melting.

• Transactions of the Korean Society of Mechanical Engineers
• /
• v.6 no.3
• /
• pp.261-270
• /
• 1982

In the previously reported Part I and Part II, the experimental results in the frictional machining under liquid atmospheres to obtain the best surface roughness were showed. In the present study the frictional machining was carried out in gas atmospheres such as air, oxygen, dioxide carbon and argon, and in solid lubricant atmosphere of graphite powder. The results were compared with those of Part I and Part II. The material to be tested and machining conditions were made identical with Part I and Part II. The best surface roughness obtained in the above gas and solid lubricant atmospheres was worse than the liquid atmospheres but the contact pressure to minimize the surface roughness was considerably low. The best surface roughness in the present study was obtained in the atmospheres of dioxide carbon and graphite powder and the worst one was in oxygen and argon gas.

• Journal of the Korean Chemical Society
• /
• v.20 no.4
• /
• pp.266-269
• /
• 1976

A theory of liquid is proposed by assuming that the molecules in the liquid state have the solid-like and the gas-like degrees of freedom. The calculated values of the thermodynamic properties of argon, chlorine, ammonia and benzene are in good agreements with those of the observed values.

• Proceedings of the IEEK Conference
• /
• 2008.06a
• /
• pp.513-514
• /
• 2008

The potential of non-rubbing technology for applying to display devices was demonstrated by irradiating a high density argon ion beam (IB) on a polyimide (PI) as a liquid crystal alignment layer. The superior electro-optical characteristics were obtained, compared to rubbed PI, Although the low pretilt angle was created on the IB irradiated PI.

• Bulletin of the Korean Chemical Society
• /
• v.12 no.3
• /
• pp.315-322
• /
• 1991

In a recent $paper^1$ we reported equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations of liquid argon using the Green-Kubo relations and NEMD algorithms to calculate the thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity. The overall agreement with experimental data is quite good. In this paper the same technique is applied to calculate the thermal transport coefficients of liquid water at 298.15 K and 1 atm using TIP4P model for the interaction between water molecules. The EMD results show difficulty to apply the Green-Kubo relations since the time-correlation functions of liquid water are oscillating and not decaying rapidly enough except the velocity auto-correlation function. The NEMD results are found to be within approximately ${\pm}$30-40% error bars, which makes it possible to apply the NEMD technique to other molecular liquids.