• Journal of the Korean Institute of Telematics and Electronics D
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• v.35D no.12
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• pp.30-40
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• 1998

We have calculated ultra-low energy silicon-self ion implantations and silicon damages through classical molecular dynamics simulation using empirical potentials. We tested whether the recently developed Environment-Dependent Interatomic Potential(EDIP) was suitable for ultra low energy ion implantation simulation, and found that point defects formation energies were in good agreement with other theoretical calculations, but the calculated vacancy migration energy was overestimated. Most of the damages that are produced by collision cascades are concentrated into amorphous-like pockets. Also, We upgraded MDRANGE code for silicon ion implantation process simulation. We simulated ultra-low energy boron ion implantation, 200eV, 500eV, and 1000eV respectively, and calculated boron profiles with silicon substrate temperature and tilt angle. We investigated that below 1000eV, channeling effect must be considered.

• Tribology and Lubricants
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• v.39 no.6
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• pp.273-277
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• 2023

This paper presents a molecular dynamics simulation-based numerical investigation of the influence of surface energy on water lubrication. Models composed of a crystalline substrate, half cylindrical tip, and cluster of water molecules are prepared for a tribological-characteristic evaluation. To determine the effect of surface energy on lubrication, the surface energy between the substrate and water molecules as well as that between the tip and water molecules are controlled by changing the interatomic potential parameters. Simulations are conducted to investigate the indentation and sliding processes. Three different normal forces are applied to the system by controlling the indentation depth to examine the influence of normal force on the lubrication of the system. The simulation results reveal that the solid surface's surface energy and normal force significantly affect the behavior of the water molecules and lubrication characteristics. The lubrication characteristics of the water molecules deteriorate with the increasing magnitude of the normal force. At a low surface energy, the water molecules are readily squeezed out of the interface under a load, thus increasing the frictional force. Contrarily, a moderate surface energy prevents expulsion of the water molecules due to squeezing, resulting in a low frictional force. At a high surface energy, although squeezing of the water molecules is restricted, similar to the case of moderate surface energy, dragging occurs at the soil surface-water molecule interface, and the frictional force increases.

• 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.