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

• Textile Coloration and Finishing
• /
• v.23 no.4
• /
• pp.284-289
• /
• 2011

Poly(phenylene sulfide)(PPS) films were photooxidized under UV/ozone irradiation. The effect of UV energy on the surface properties of the UV-irradiation PPS films were investigated by the measurement of reflectance, surface roughness, and contact angle. Reflectance decreased at the wavelength of 400nm and the surface roughness increased with increased UV energy. The improvement in hydrophilicity with increased $O_{1s}/C_{1s}$ was caused by the introduction of hydrophilic $SO_2$ bond. Surface energy increased from 46.6 to $78.3mJ/m^2$ with increased UV energy up to $21.2J/cm^2$. Also zeta potential decreased with increased UV energy. The increased dyeability to cationic dyes may be due to the photochemically introduced anionic and dipolar dyeing sites on the PPS films surfaces.he photochemically introduced anionic and dipolar dyeing sites on the PPS films surfaces.

• Corrosion Science and Technology
• /
• v.7 no.6
• /
• pp.301-306
• /
• 2008

Surface composite layers of 1.9~2.9 mm in thickness were fabricated by depositing metamorphic powders on a carbon steel substrate and by irradiating with a high-energy electron beam. In the surface composite layers, 48~64 vol.% of $Cr_{2}B$ or $Cr_{1.65}Fe_{0.35}B_{0.96}$ borides were densely precipitated in the austenite or martensite matrix. These hard borides improved the hardness of the surface composite layer. According to the otentiodynamic polarization test results of the surface composites, coatings, STS304 stainless steel, and carbon steel substrate, the corrosion potential of the surface composite fabricated with 'C+' powders was highest, and its corrosion current density was lowest, while its pitting potential was similar to that of the STS304 steel. This indicated that the overall corrosion resistance of the surface composite fabricated with 'C+' powders was the best among the tested materials. Austenite and martensite phases of the surface composites and coatings was selectively corroded, while borides were retained inside pits. In the coating fabricated with 'C+' powders, the localized corrosion additionally occurred along splat boundaries, and thus the corrosion resistance of the coating was worse than that of the surface composite.

• Journal of Powder Materials
• /
• v.22 no.6
• /
• pp.403-407
• /
• 2015

Poly-methylmetacrylate (PMMA) is mainly applied in the plastic manufacturing industry, but PMMA is weak and gradually got discolor. The strength of PMMA can be improved through organic-inorganic hybrid nano composites with inorganic nano particles such as, $SiO_2$ or ZrO. However, inorganic nano particles are mostly agglomerated spontaneously. In this study, the zeta potential is controlled using different types of organic solvent with different concentrations, dispersibillity of $SiO_2$ nano particles on the PMMA particle are analyzed. When 3 M acetic acid is used, absolute value of the zeta potential is higher, $SiO_2$ nano particle is well attached, and dispersed on the PMMA particle surface. Results indicate that the absolute value of the zeta potential affects the stability of $SiO_2$ dispersion.

• Journal of the Korean institute of surface engineering
• /
• v.32 no.3
• /
• pp.393-400
• /
• 1999

The surface characteristics of nitrogen ion implanted iron aluminides were investigated using various electrochemical methods in $H_2$$SO_4$+KSCN and HCl solutions. Nitrogen ion implantation was performed with doses of $3.0$\times$10^{17}$ /ions/$\textrm{cm}^2$ at an energy of 150keV. Nitrogen ion implanted iron aluminides increased the corrosion potential and significantly decreased grain boundary activation, the active current density, and passive current density. Nitrogen implanted iron aluminides with Mo increased the corrosion, pitting potential, repassivation potential and │$E_{pit}$-$E_{corr}$│ value. Whereas, implanted iron aluminides containing boron reduced the pitting and repassivation potential in comparison with nitrogen implanted iron aluminides with Cr and Mo.o.

• Bulletin of the Korean Chemical Society
• /
• v.34 no.11
• /
• pp.3249-3252
• /
• 2013

We have explored the potential energy surface for the isomerization of the aniline (AN) radical cation to the 2-, 3-, and 4-methylpyridine (picoline, MP) radical cations using G3 model calculations. The isomerization may occur through the 1H-azepine (7-aza-cycloheptatriene) radical cation. A quantitative kinetic analysis has been performed using the Rice-Ramsperger-Kassel-Marcus theory, based on the potential energy surface. The result shows that isomerization between $AN^{+\bullet}$ and each $MP^{+\bullet}$ hardly occurs before their dissociations.

• 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.

• Proceeding of EDISON Challenge
• /
• 2014.03a
• /
• pp.1-13
• /
• 2014

Potential Energy Surface(PES)를 양자 계산을 통해 알아내는 것은 화학 반응을 이해하는 데에 큰 도움이 된다. 이를테면 Transition State(TS)의 configuration을 알 수 있고, 따라서 reaction path와 활성화 에너지 값을 예측하여, 진행시키고자 하는 화학반응의 이해를 도울 수 있다. 하지만 PES를 그리기 위해서는 해당 분자의 다양한 configuration에 대한 singlet point energy 계산이 필요하기 때문에, 계산적인 측면에서 많은 비용을 요구한다. 따라서 product와 reactant의 구조와 같은 critical point의 정보를 이용하여 최소한의 configuration을 sampling하여 전체 PES를 재구성하는 기계학습 알고리즘을 개발하여 다차원 PES 상에서의 화학반응의 예측을 가능하게 하고자 한다. 본 연구에서는 Barbaralane의 두 안정화 된 구조의 critical point로 하여 이 주변을 random normal distribution하여, B3LYP/6-31G(d) level의 DFT 계산을 통해 relaxed scanning하여 구조와 에너지를 구하였으며, 이 정보를 Support Vector Regression(SVR) 알고리즘을 적용하여 PES를 재구현하였으며, 반응경로와 TS의 구조 그리고 활성화 에너지를 구하였다. 또한 본 기계학습 알고리즘을 바닥상태에서 일어나는 반응이 아닌, 들뜬 상태와 전자 구조가 변하는 화학반응, avoid crossing, conical intersection과 같은 Non-adiabatic frame에서 일어나는 현상에 적용 가능성을 논하고자 한다.

• Journal of the Korean Solar Energy Society
• /
• v.23 no.3
• /
• pp.7-14
• /
• 2003

Absorption potential of desiccant solution significantly decreases after absorbing moisture from humid air, and a regeneration process requires a great amount of energy to recover absorption potential of desiccant solution. In an effort to develop an energy efficient regenerator, this study examines a regeneration process using hot air heated by solar radiation to recover absorption potential by evaporating moisture in liquid desiccant. More specifically, this study is aimed at finding the optimum operating condition of the regenerator by utilizing a well-established statistical tool, so-called response surface methodology(RSM), which may provide a functional relationship between independent and dependent variables. It is demonstrated that an optimization model to find the optimum operating condition can be obtained using the functional relationship between regeneration rate and affecting factors which is approximated on the basis experimental results.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.10
• /
• pp.2911-2916
• /
• 2014

The gas phase structures, energetics, and interconversion pathways of five lowest energy conformers of acetylcholine were examined employing the B3LYP, MP2, and CCSD(T) methods in conjunction with diverse basis sets including the correlation consistent aug-cc-pVDZ and aug-cc-pVTZ basis sets. It is found that use of adequate basis set containing proper polarization and diffuse functions capable of describing the floppy potential energy surface of acetylcholine is important in correctly predicting the relative stability of these conformers. The interconversion pathways and barrier heights between these conformers were elucidated by examining the potential energy surface for torsional motion, which also manifested the presence of chiral conformations of acetylcholine corresponding to the original conformations. On the basis of high level electronic energy calculations and thermal contribution analysis, four lowest energy conformers appear to be populated in the energy range of less than 1 kcal/mol at room temperature.