• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3800-3804
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• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

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

• Journal of Advanced Marine Engineering and Technology
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• v.28 no.3
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• pp.441-450
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• 2004

The velocity distribution of gas molecules from the experimental results was confirmed as the same with the Maxwell-Boltzmann's theoretical results within the experimental error. This study is on the realization of the Maxwell-Boltzmann's velocity distribution of gas molecules by the molecular dynamics(MD) method. The Maxwell-Boltzmann's velocity distribution of gas molecules is extremely important to confirm the equilibrium state because the properties of a thermodynamic system shall be obtained from the system's equilibrium configuration in the MD method. This study is the first trial in the successive researches to calculate the properties of a thermodynamic system by the computer simulations. We confirmed that the maxwell-boltzmann's velocity distribution is developed in some transient time after starting a simulation and dependent on the size of a system. Also it is found that the velocity distribution has no relation with an initial configuration of gas molecules.

• Bulletin of the Korean Chemical Society
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• v.35 no.12
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• pp.3527-3531
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• 2014

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux auto-correlation functions overestimate the experimental data except $H_2$.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.32 no.12
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• pp.1047-1054
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• 2008

In this paper, the molecular dynamics (MD) simulations are performed with single-crystal copper blocks under simple shear and simple tension to investigate the effect of size and crystal orientation. There are many variances to give influences such as deformation path, temperature, specimen size and crystal orientation. Among them, the crystal orientation has a primary influence on the volume averaged stress. The numerical results show that the volume averaged shear stress decreases as the specimen size increases and as the crystal orientation changes from single to octal. Furthermore, the Schmid factor and yield stress for crystal orientation are evaluated by using the MD simulation on the standard triangle of stereographic projection.

• Transactions on Electrical and Electronic Materials
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• v.4 no.1
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• pp.1-6
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• 2003

We have studied the size confinement effect on the properties of melting-like transition of small icosahedral copper clusters using a classical molecular dynamics simulation based on a well fitted empirical potential. We investigated the caloric curves of icosahedron nanoclusters and the significant depression in the melting temperatures of the copper nanoclusters was compared with that of the bulk copper. A structural transitions from decahedral to icosahedral shapes were shown. As the cluster size increased, the melting temperature increased, and the latent heat increased but seem to be saturated. However, the specific heat was unrelated to the cluster size.

• Journal of the Korean Vacuum Society
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• v.12 no.4
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• pp.281-287
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• 2003

We have performed classical molecular dynamics simulations for hypothetical silicon nanotubes using the Tersoff potential. Our investigation presented a systematic study about the thermal behavior of hypothetical silicon nanotubes and showed the difficulty in Producing silicon nanotubes or graphitelike sheets. Through the investigations on the structure and properties of a double-wall silicon nanotube, we concluded that quasi-one dimensional structures consisting of silicon atoms become nanowires or multi wall nanotubes rather than single wall nanotubes in order to minimize the number of $sp^2$ bonds.

• Korean Journal of Metals and Materials
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• v.46 no.11
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• pp.701-707
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• 2008

This study examined the creation mechanism of free volume during homogeneous deformation induced by the elastostatic compression at room temperature. Experiments demonstrated that amorphous alloys subjected to the elastostatic compression underwent structural disordering, during which densely packed polyhedra breakdown to form new, loosely packed ones, resulting in the creation of excess free volume. A combination of experiments and molecular dynamics simulations are used to explore fundamental issues on how free volume is created during elastostatic compression.

• Tribology and Lubricants
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• v.39 no.5
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• pp.167-172
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• 2023

Titanium alloys are widely recognized among engineering materials owing to their impressive mechanical properties, including high strength-to-weight ratios, fracture toughness, resistance to fatigue, and corrosion resistance. Consequently, applications involving titanium alloys are more susceptible to damage from unforeseen events, such as scratches. Nevertheless, the impact of microscopic damage remains an area that requires further investigation. This study delves into the microscopic wear behavior of α-titanium crystal structures when subjected to linear scratch-induced damage conditions, utilizing molecular dynamics simulations as the primary methodology. The configuration of crystal lattice structures plays a crucial role in influencing material properties such as slip, which pertains to the movement of dislocations within the crystal structure. The molecular dynamics technique surpasses the constraints of observing microscopic phenomena over brief intervals, such as sub-nano- or pico-second intervals. First, we demonstrate the localized transformation of lattice structures at the end of initialization, indentation, and wear processes. In addition, we obtain the exerted force on a rigid sphere during scratching under linear movement. Furthermore, we investigate the effect of the relaxation period between indentation and scratch deformation. Finally, we conduct a comparison study of nanoindentation between crystal and amorphous Ti substrates. Thus, this study reveals the underlying physics of the microscopic transformation of the α-titanium crystal structure under wear-like accidental events.

• 한국생물공학회:학술대회논문집
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• 2003.10a
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• pp.737-737
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• 2003