• Journal of the Korea Institute of Military Science and Technology
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• v.13 no.1
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• pp.156-163
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• 2010

A nonequilibrium molecular dynamics(NEMD) simulation method is developed and applied to study shock waves propagating through argon gas. In this simulation method, shock waves are generated by pushing a piston at a constant speed from one side of a simulation box filled with argon molecules. A linear relationship between piston speeds and shock speeds is observed. Thermodynamic properties including density, temperature, and pressure before and after the shock front are obtained from the simulations and compared with the well-known Rankine-Hugoniot equations based on ideal gases. The comparison shows an excellent agreement, indicating that this NEMD simulation method can be employed to investigate various physical properties of shock waves further.

• 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

• Proceedings of the KSME Conference
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• 2007.05a
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• pp.332-336
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• 2007

Temperature is an essential process variable in nanoimprint lithography(NIL) where the temperature varies between room temperature and above the glass transition temperature. To simulate NIL process, we employ both the Nose-Poincare method for temperature controlled molecular dynamics(MD) and force field for polymer material i.e. polymethyl methacrylate(PMMA), which is most widely selected as NIL resist. Nose-Poincare method, which convinces the conservation of Hamiltonian structure and time-reversal symmetry, overcomes the drawbacks inherent in the conventional methods such as Nose thermostat and Nose-Hoover thermostat. Thus, this method exhibits enhanced numerical stability even when the temperature fluctuation is large. To describe PMMA, we adopt the force field which account for bond stretch, bending, torsion, inversion, partial charge, and van der Waals energy.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1880-1884
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• 2004

To analyze the fluid flow and thermal characteristics in a nanoscale system, the planar Poiseuille flow of a Lennar-Jones liquid through parallel plates formed by fixed atoms is studied using nonequilibrium molecular dynamics simulations. The role of important simulation parameters such as the channel width, the magnitude of external field, the temperatures of the top and bottom plates, and the interaction potential parameter between fluid and wall atoms, which affect flow patterns and heat transfer rate inside the channel, are investigated. Under the various simulation conditions, interesting phenomena deviated from the continuum predictions have found.

• Journal of the Korea Institute of Military Science and Technology
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• v.14 no.1
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• pp.147-153
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• 2011

A series of nonequilibrium molecular dynamics(NEMD) simulations are performed to investigate the kinetic energy and velocity distributions of molecules in shock waves. In the simulations, argon molecules are used as a medium gas through which shock waves are propagating. The kinetic energy distribution profiles reveals that as a strong shock wave whose Mach number is 27.1 is applied, 39.6% of argon molecules inside the shock wave have larger kinetic energy than molecular ionization energy. This indicates that an application of a strong shock wave to argon gas can give rise to an intense light. The velocity distribution profiles in z direction along which shock waves propagate clearly represent two Maxwell-Boltzmann distributions of molecular velocities in two equilibrium regions and one bimodal velocity distribution profile that is attributed to a nonequilibrium region. The peak appearing in the directional temperature in z direction is discussed on a basis of the bimodal velocity distribution in the nonequilibrium region.

• Composites Research
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• v.30 no.6
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• pp.371-378
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• 2017

In this study, hygroelastic behavior of thermosetting epoxy is predicted by molecular dynamics simulations. Since consistent exposures to humid environments lead to macroscopic degradation of polymer composite, computational simulation study of the hygroscopically aged epoxy cell is essential for long-time durability. Therefore, we modeled amorphous epoxy molecular unit cell structures at a crosslinking ratio of 30, 90% and with the moisture weight fraction of 0, 4 wt% respectively. Diglycidyl ether of bisphenol F (EPON862) and triethylenetetramine (TETA) are chosen as resin and curing agent respectively. Incorporating equilibrium and non-equilibrium ensemble simulation with a classical interatomic potential, various hygroelastic properties including diffusion coefficient of water, coefficient of moisture expansion (CME), stress-strain curve and elastic modulus are predicted. To establish the structural property relationship of pure epoxy, free volume and internal non-bond potential energy of epoxy are examined.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.32 no.2
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• pp.103-108
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• 2019

Non-equilibrium molecular dynamics simulation on the thermal boundary resistance(TBR) of an aluminum(Al)/silicon(Si) interface was performed in the present study. The constant heat flux across the Si/Al interface was simulated by adding the kinetic energy in hot Si region and removing the same amount of the energy from the cold Al region. The TBR estimated from the sharp temperature drop at the interface was independent of heat flux and equal to $5.13{\pm}0.17K{\cdot}m^2/GW$ at 300K. The simulation result was experimentally confirmed by the time-domain thermoreflectance technique. A 90nm thick Al film was deposited on a Si(100) wafer using an e-beam evaporator and the TBR on the film/substrate interface was measured using the time-domain thermoreflectance technique based on a femtosecond laser system. A numerical solution of the transient heat conduction equation was obtained using the finite difference method to estimate the TBR value. Experimental results were compared to the prediction and discussions on the nanoscale thermal transport phenomena were made.