• 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

• Bulletin of the Korean Chemical Society
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• v.28 no.10
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• pp.1697-1704
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• 2007

We present results for transport properties of diatomic fluids by isothermal-isobaric (NpT) equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. As the molecular elongation of diatomic molecules increases from the spherical monatomic molecule, the diffusion coefficient increases, indicating that longish shape molecules diffuse more than spherical molecules, and the rotational diffusion coefficients are almost the same in the statistical error since random rotation decreases. The calculated translational viscosity decreases with the molecular elongation of diatomic molecule within statistical error bar, while the rotational viscosity increases. The total thermal conductivity decreases as the molecular elongation increases. This result of thermal conductivity for diatomic molecules by EMD simulations is again inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations even though the missing terms related to rotational degree of freedom into the Green-Kubo and Einstein formulas with regard to the calculation of thermal conductivity for molecular fluids are included.

• Journal of Photoscience
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• v.3 no.3
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• pp.141-145
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• 1996

The heat generated by nonradiative decay dynamics induces thermal lens effect. From such an effect, photodynamic properties of solutions can be investigated with two-color pulsed thermal lens experiments which have the time resolution of down to nanoseconds. In this study, using nanosecond two-color thermal lens method, we investigated the triplet state of benzophenone and the singlet oxygen state dynamics in various oxygen concentration solvents. The measured triplet state lifetimes, singlet oxygen relaxation times and singlet oxygen formation quantum yields are in good agreement with the reference values. From these parameters the existence of the triplet exciplex formation between benzophenone and benzene is proved, and it is also suggested that the relaxations of triplet states of benzophenone undergo coupled dynamics with some of singlet oxygens in oxygen-rich conditions.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.737-741
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• 2004

We presents new results for transport properties of dumbbell fluids by equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. It is evident that the interaction between dumbbell molecules is less attractive than that between spherical molecules which leads to higher diffusion and to lower friction. The calculated viscosity, however, is almost independent on the molecular elongation within statistical error bar, which is contradicted to the Stokes' law. The calculated thermal conductivity increases and then decreases as molecular elongation increases. These results of viscosity and thermal conductivity for dumbbell molecules by EMD simulations are inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations. The possible limitation of the Green-Kubo and Einstein formulas with regard to the calculations of viscosity and thermal conductivity for molecular fluids such as the missing rotational degree of freedom is pointed out.

• Journal of the Korean Physical Society
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• v.73 no.10
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• pp.1541-1545
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• 2018

We study lattice thermal conductivity of $Sb_2Te_3$ using molecular dynamics simulations. The interatomic potentials are fitted to reproduce total energy and elastic constants, and phonon properties calculated using the potentials are in reasonable agreement with first-principles calculations and experimental data. Our calculated lattice thermal conductivities of $Sb_2Te_3$ decrease with temperature from 150 K to 500 K. The in-plane lattice thermal conductivity of $Sb_2Te_3$ is higher than cross-plane lattice thermal conductivity of $Sb_2Te_3$, as in the case of $Bi_2Te_3$, which is consistent with the anisotropy of the elastic constants.

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2008.04a
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• pp.476-479
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• 2008

Understanding the dynamics of proteins is essential to gain insight into biological functions of proteins. The protein dynamics is delineated by conformational fluctuation (i.e. thermal vibration), and thus, thermal vibration of proteins has to be understood. In this paper, a simple mechanical model was considered for understanding protein's dynamics. Specifically, a mechanical vibration model was developed for understanding the large protein dynamics related to biological functions. The mechanical model for large proteins was constructed based on simple elastic model (i.e. Tirion's elastic model) and model reduction methods (dynamic model condensation). The large protein structure was described by minimal degrees of freedom on the basis of model reduction method that allows one to transform the refined structure into the coarse-grained structure. In this model, it is shown that a simple reduced model is able to reproduce the thermal fluctuation behavior of proteins qualitatively comparable to original molecular model. Moreover, the protein's dynamic behavior such as collective dynamics is well depicted by a simple reduced mechanical model. This sheds light on that the model reduction may provide the information about large protein dynamics, and consequently, the biological functions of large proteins.

• Proceedings of the KSME Conference
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• 2003.11a
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• pp.216-221
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• 2003

A thermal vacuum chamber is mainly used to simulate thermal environments of a test satellite in satellite orbits in which daily temperature variations range from 80K to above 400K depending on solar radiation under the vacuum below $10^{-4}$ torr. The test facility is quite complex and consists of expensive parts. So any modification of control software is discouraged in fear of unexpected system failure. The purpose of this study is to develop a realtime dynamics model of the thermal vacuum chamber in view of controller design and simulate its electrical inputs and outputs for interface with a PLC (programmable logic controller). A PLC program that was used in the thermal vacuum chamber is applied to the realtime simulator. The realized simulator dynamics is found to be quite similar to that of the thermal vacuum chamber and serve to an appropriate plant to verify the control performance of a programmed PLC.

• Nuclear Engineering and Technology
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• v.51 no.5
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• pp.1398-1405
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• 2019

We use a molecular dynamics simulation to explore thermal transport in oxide nuclear fuels with point defects. The effect of vacancy and substitutional defects on the thermal conductivity of plutonium dioxide and uranium dioxide is investigated. It is found that the thermal conductivities of these fuels are reduced significantly by the presence of small amount of vacancy defects; 0.1% oxygen vacancy reduces the thermal conductivity of plutonium dioxide by more than 10%. The missing of larger atoms has a more detrimental impact on the thermal conductivity of actinide oxides. In uranium dioxide, for example, 0.1% uranium vacancies decrease the thermal conductivity by 24.6% while the same concentration of oxygen vacancies decreases the thermal conductivity by 19.4%. However, uranium substitution has a minimal effect on the thermal conductivity; 1.0% uranium substitution decreases the thermal conductivity of plutonium dioxide only by 1.5%.

• Journal of Mechanical Science and Technology
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• v.19 no.6
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• pp.1338-1346
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• 2005

Effects of thermal contact resistance between heater and susceptor, susceptor and graphite board in a MOCVD reactor on temperature distribution and film growth rate were analyzed. One-dimensional thermal resistance model considering thermal contact resistance and heat transfer area was made up at first to find the temperature drop at the surface of graphite board. This one-dimensional model predicted the temperature drop of 18K at the board surface. Temperature distribution of a reactor wall from the three-dimensional computational fluid dynamics analysis including the gap at the wafer position showed the temperature drop of 20K. Film growth rates of InP and GaAs were predicted using computational fluid dynamics technique with chemical reaction model. Temperature distribution from the three-dimensional heat transfer calculation was used as a thermal boundary condition to the film growth rate simulations. Temperature drop due to the thermal contact resistance affected to the GaAs film growth a little but not to the InP film growth.

• Nuclear Engineering and Technology
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• v.50 no.5
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• pp.731-737
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• 2018

In this research paper, the thermal transport in thorium dioxide is investigated by using nonequilibrium molecular dynamics. The thermal conductivity of bulk thorium dioxide was measured to be 20.8 W/m-K, confirming reported values, and the phonon mean free path was estimated to be between 7 and 8.5 nm at 300 K. It was observed that the thermal conductivity of thorium dioxide shows a strong dependency on temperature; the highest thermal conductivity was estimated to be 77.3 W/m-K at 100 K, and the lowest thermal conductivity was estimated to be 4.3 W/m-K at 1200 K. In addition, by simulating thorium dioxide structures with different lengths at different temperatures, it was identified that short wavelength phonons dominate thermal transport in thorium dioxide at high temperatures, resulting in decreased intrinsic phonon mean free paths and minimal effect of boundary scattering while long wavelength phonons dominate the thermal transport in thorium dioxide at low temperatures.