• Tribology and Lubricants
• /
• v.18 no.2
• /
• pp.167-172
• /
• 2002

The wear behaviors of ultrahigh molecular weight polyethylene pins against titanium alloy and stainless steel disks moving in two different kinematic motion were investigated by conducting repeat pass rotational sliding and linear reciprocal sliding wear tests. Linear reciprocal motion wore more the polyethylene pin than did repeat pass rotational motion for both disk materials. It means that the repeated directional change of contact stresses generates more wear debris in polyethylene. For the linear reciprocal sliding tests, titanium alloy disks were damaged with some scratches after one million cycles but no surface damage was observed on the polyethylene pins. On the other hand, fur the repeat pass rotational sliding tests, all titanium alloy disks were severely abraded on the entire region of sliding track. This phenomenon can be interpreted by that stress fatigue under repeated sliding contact initiated titanium oxide layer wear particles from disk surface, and these hard particles were embedded into polyethylene pin and then they severely abraded the disk surface. From these results it can be concluded that the kinematic motion in pin-on-disk wear tests play a crucial role on the wear behaviors of UHMWPE pins against titanium alloy and stainless steef discs.

• Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
• /
• 2000.11a
• /
• pp.67-71
• /
• 2000

The wear behaviors of ultrahigh molecular weight polyethylene pins against titanium alloy and stainless steel disks moving in two different kinematic motion were investigated by conducting repeat pass rotational sliding and linear reciprocal sliding wear tests. Linear reciprocal motion wore more the polyethylene pin than did repeat pass rotational motion for both disk materials. It means that the repeated directional change of contact stresses generates more wear debris in polyethylene. For the linear reciprocal sliding tests, titanium alloy disks were damaged with some scratches after one million cycles but no surface damage was observed on the polyethylene pins. On the other hand, for the repeat pass rotational sliding tests, all titanium alloy disks were severely abraded on the entire region of sliding track. This phenomenon can be interpreted by that stress fatigue under repeated sliding contact initiated titanium oxide layer wear particles from disk surface, and these hard particles were embedded into polyethylene pin and then they severely abraded the disk surface. From these results it can be concluded that the kinematic motion in pin-on-disk wear tests play a crucial role on the wear behaviors of UHMWPE pins against titanium alloy and stainless steel disks.

• Bulletin of the Korean Chemical Society
• /
• v.24 no.6
• /
• pp.712-716
• /
• 2003

The semi-diabatic potential energy surfaces (PESs) of the excited states of polyatomic molecules can be constructed for use in ab initio molecular dynamics (AIMD) studies by relying on the continuity of the electronic energy, oscillator strength, and spherical extent of an excited state along with first derivatives of these quantities as computed by using the equation-of-motion coupled-cluster (EOM-CC) method. The semidiabatic PESs of both the π → $π^*$ valence excited state and the 3s-type Rydberg state of ethylene are presented and discussed in this paper, in conjunction with some of the AIMD results we obtained for these states.

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.23 no.9
• /
• pp.1163-1171
• /
• 1999

Superdiffusive transport motions of passive scalars are numerically considered for various advection velocity fields. Calculated exponents ${\alpha}$ in the superdiffusion-defining relation ${\sigma}^2(t){\sim}t^{\alpha}$ for model flow fields agree to the theoretically predicted values. Simulation results show that the superdiffusion takes place as the tracers' motion become less random, compared to their motion at the pure molecular diffusion. Whether the flow field is random or not, degrees of superdiffusion are directly related to the velocity autocorrelation functions along the tracers Lagrangian trajectories that characterize degrees of randomness of the tracers' motion.

• Nuclear Engineering and Technology
• /
• v.31 no.1
• /
• pp.104-115
• /
• 1999

The turbulent mixing rate is a very important variable in the thermal-hydraulic design of nuclear reactors. In this study, the turbulent mixing rate the fluid flows through rod bundles is estimated with the scale analysis on the flow pulsation phenomenon. Based upon the assumption that the turbulent mixing is composed of molecular motion, isotropic turbulent motion (turbulent motion without the flow pulsation), and How pulsation, the scale relation for the mixing is derived as a function of P/D, Re, and Pr. The derived scale relation is compared with published experimental results and shows good agreements. Since the scale relation is applicable to various Prandtl number fluid flows, it is expected to be useful for the thermal-hydraulic analysis of liquid metal coolant reactors as well as of moderate Prandtl number coolant reactors.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.12
• /
• pp.3800-3804
• /
• 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
• /
• v.44 no.8
• /
• pp.412-418
• /
• 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.

• Korean Membrane Journal
• /
• v.1 no.1
• /
• pp.8-24
• /
• 1999

free volume in polymers is defined as the difference of the specific volume and the volume which is not available for the particular molecular motion which is responsible or the process that is considered . Relations between free volume and viscosity free volume and diffusion coefficient are pre-sented both in the case of simple low molecular weight liquids and in the case of polymers. Molecular models and free volume models are reminded starting from the equilibrium state equation of Simha and Somcynski. The non equilibrium situations of specific volume of glass polymers below Tg are shown introducing different relaxation volume equations which involve different material's parameters and con-cept of the fictitious temperature. The diffusivity equations of Vrentas and Duda are introduced both for the glassy and rubbery states. The possibility of introducing time relaxation functions is also suggested. The importance of finding experimental evidences of the free volume is stressed. highlights of the free volume measurement methods are given in particular as to dilatometry photocromy fluorescence electron spin resonance small angle X-ray scattering positron annihilation spectroscopy.

• Transactions of the Society of Information Storage Systems
• /
• v.9 no.2
• /
• pp.36-41
• /
• 2013

Frictional behavior of a single carbon nanotube(CNT) was investigated using molecular dynamics simulation. A single CNT aligned horizontally on silver or graphene substrate was modeled to evaluate its frictional behavior such as frictional force and rolling/sliding motion with respect to potential parameter and lattice structure of the substrate. As a result, it was found that friction and rolling was affected by adhesion between two surfaces and period of the rolling depended on lattice distance of the substrate.

• Bulletin of the Korean Chemical Society
• /
• v.22 no.3
• /
• pp.271-275
• /
• 2001

We investigated H-type molecular aggregation in a simply spin-coated amorphous homopolymer film of polymethacrylate containing push-pull azobenzene moieties. It was found that the aggregate formation was strongly influenced by thermal treatment an d that the aggregate created in the polymer film could be easily disrupted by irradiation of a linearly polarized light. In the first writing cycle of aggregated polymer film, photo-induced birefringence showed a steep increase to the highest value followed by a gradual decrease to the certain asymptotic value under longer irradiation of a linearly polarized light. This unique behavior could be attributed to the cooperative motion and the disruption of the aggregated molecules under continuous irradiation of light.