• 한국전산유체공학회:학술대회논문집
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• 2009.04a
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• pp.368-376
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• 2009

Studies on the effect of the wall-ion, wall-water, water-ion and ion-ion interaction on properties of water and ions in nano-channels have been performed through the use of different kinds of ions or different models of potential energy between wall-ion or wall-water. On this paper, we address the effect of water-wall interaction potential on the properties of confined aqueous solution by using the molecular dynamics (MD) simulations. As the interaction potential energies between water and wall we employed the models of the Weeks-Chandler-Andersen (WCA) and Lennard-Jones (LJ). On the MD simulations, 680 water molecules and 20 ions are included between uniformly charged plates that are separated by 2.6 nm. The water molecules are modeled by using the rigid SPC/E model (simple point charge/Extended) and the ions by the charged Lennard-Jones particle model. We compared the results obtained by using WCA potential with those by LJ potential. We also compared the results (e.g. ion density and electro-static potential distributions) in each of the above cases with those provided by solving the Poisson-Boltzmann equation.

• 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.

• 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 Institute of Control, Robotics and Systems
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• v.6 no.1
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• pp.57-65
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• 2000

In this paper, a model reference adaptive control for the atomic force microscope (AFM) of tapping mode is investigated. The dynamics between the AFM system and al sample is mathematically modeled as a second order spring-mass-damper system with oscillatory inputs. The attractive and repulsive forces between the tip of the AFM system and the sample are derived using the Lennard-Jones potential energy. By non-dimensionalizing the displacement of the tip and the input frequency, the chaotic behavior near a resonance frequency is better depicted through the non-dimensionalized equations. Four nonlinear analysis techniques, a phase portrait, sensitive dependence on initial conditions, a power spectral density function, and a Pomcare map are investigated. Because the equations of motion derived in this paper involve unknown parameter values such as the damping effect of the air and the interaction constants between materials, the standard model reference adaptive control is adopted. Two control objectives, the prevention of chaos and the tracking of reference signal, are pursued. Simulation results are included.

• Proceedings of the KSME Conference
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• 2007.05b
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• pp.2678-2683
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• 2007

The interaction between metal molecules and liquid metal molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the cluster on metallic surface in collision process. Lennard-Jones potential had been used as intermolecular potential, and only attraction 때 d repulsion had been used for the behavior of the cluster on the metal surface. As results, the behavior of the cluster was so much influenced by the cluster of liquid metal temperature and function of molecules forces, such as attraction and repulsion, in the collision progress. These results of simulation will be the foundation for the micro fabrication manufacturing by using spray application technology.

• Proceedings of the KSME Conference
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• 2007.05b
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• pp.2702-2707
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• 2007

The purpose of this study is to calculate the behavior of molecules for the generation of homogeneous thin-films in the process of spray deposition. The calculation system was composed of a suface molecular region and droplet molecular region. The thin-film was generated when droplet molecules fell to surface molecules. Lennard-Jones potential had been used as intermolecular potential, and only attraction 때 d repulsion had been used for the behavior of the droplet on the solid surface. As results, the behavior of the droplet was so much influenced by the surface temperature in the spray deposition process. High temperature of surface has higher porosity and larger spread area. It was found that simulation results generally agreed well with previous the experimental results. This simulation result will be the foundation for the deposition processes of industry.

• Journal of the Korean Chemical Society
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• v.22 no.1
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• pp.1-6
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• 1978

Feeling the potential field within a cell for various environments, every liquid molecule moves to minimize its potential energy. With this simple and fundamental concept, liquid molecules may be treated as a combination of three kinds of typical molecules characterized by Lennard-Jones and Devonshire's earlier work. We can get a partition function which has better functional from and less defects compared to the cell theory and the significant structure theory.

• Journal of the Korean Ceramic Society
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• v.23 no.5
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• pp.47-54
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• 1986

The structures of crystalline vitreous and liquid $SiO_2$ were Monte carlo simulated employing the potential energy function comprising Lennard-Jones 2-body and Axilrod-Teller 3-body potentials. Although the Si-O-Si angular distribution functions obtained in the simulation appear to be higher than the experimental results the other simulation results including SiO, O-O and Si-Si radial distribution functions and O-Si-O anglular distribution functions agree well with experimental data within acceptable limits. Themost important outcome in this study is that various $SiO_2$forms were successfully reproduced with the same potential energy function.

• Bulletin of the Korean Chemical Society
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• v.2 no.1
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• pp.17-24
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• 1981

Thermodynamic properties such as sublimation pressures, enthalpies and entropies of sublimation, enthalpies and entropies of solid krypton and xenon are calculated from $0{\circ}K$ to the triple point, using the vacancies-in-solid model. The Mie-Lennard-Jones 12,6 potential in uniform potential field is used. The results are compared with the calorimetric and sublimation pressure values, and are in a good agreement with the available calorimetric and sublimation pressure values.

• Journal of the Korean Chemical Society
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• v.26 no.4
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• pp.211-217
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• 1982

Assuming krypton molecules adsorbed on the graphite surface as a two-dimensional (2D) gas, 4th virial coefficient of the virial equation is calculated by the use of cluster integrals. The Henry's law constant, and 2nd and 3rd virial coefficients are also calculated. Adsorption isotherms calculated from this virial equation agree very satisfactorily with experimental results. The interaction energy of Kr-graphite surface is calculated assuming the pairwise additivity of Lennard-Jones(12,6) potential, and parametars therein are taken as; ${\varepsilon}_{gs}$/k = 71.1 K, ${\varepsilon}_{gg}$/k = 170 K, ${\sigma}_{gs}$ = 354 pm, and ${\sigma}_{gg}$ = 368 pm.