• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.862-868
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• 2012

Based on the recently derived general expression for the rates of diffusion-controlled reactions, we calculate the rates of dismutation of the superoxide anion radical catalyzed by Cu/Zn superoxide dismutases (SOD). This is the first attempt to calculate the absolute rates of diffusion-controlled enzyme reactions based on the atomiclevel molecular dynamics simulations. All solvent molecules are included explicitly and the effects of the structural flexibility of enzyme, especially those of side chain motions near the active site, are included in the present calculation. In addition, the actual mobility of the substrate molecule is taken into account, which may change as the molecule approaches the active site of enzyme from the bulk solution. The absolute value of the rate constant for the wild type SOD reaction obtained from MD simulation is shown to be in good agreement with the experimental value. The calculated reactivity of a mutant SOD is also in agreement with the experimental result.

• Electrical & Electronic Materials
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• v.8 no.3
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• pp.291-297
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• 1995

The InP crystals have been grown by modified synthesis solute diffusion (SSD) method and its properties have been investigated. The crystals have been grown by lowering the crucible quartz for growth in the furnace and crystal growth rate is 1.8mm/day. The lattice constant a. of the grown crystals is 5.867.angs.. Etch pits density along growth direction of crystal changes from 3.0*10.sup 3/cm$\^$-2/ of first freeze part to 6.7*10$\^$4/cm$\^$-2/ of last freeze part and the radial direction of wafer shows nearly uniform distribution. The resistivity and the carrier concentration of the grown crystals are 1.43*10$\^$-1/.ohm.-cm, 7.7*10$\^$15/cm$\^$-3/ at room temperature, respectively. In the photolurninescence at 10K, the radiation transitions are observed by the near band edge recombination, a pair recombination due to Si donor - Zn acceptor and its phonon replica in the InP. The activation energy by Zn diffusion in undoped n-InP crystals is 1.22eV.

• Tribology and Lubricants
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• v.10 no.4
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• pp.43-50
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• 1994

In order to elucidate the effects of co-existing additives (S$_{8}$, TBP: Tri butyl phosphate, ZnDTP: Zinc-dialkyl dithiophosphate) and the role of reacted surface film on the friction behavior of MoDTP (molybdenum dialkyl dithiophosphate), a friction experiment using a dual circular pipe edge surface type friction tester and XPS (X-ray photoelectronic spectrum) surface analysis were conducted. Friction reduction with MoDTP lubricant was proved to be greatly influenced by co-existing additive species. It was dependent on the properties of the film formed through the reaction between the additive and the surface. Phosphate film reduced the friction coefficient of MoDTP through suppression of diffusion of Mo compounds towards the metal substrate. On the other hand, sulfate film, which is inherently rich in lattice defects, did not lead to any appreciable friction reduction with MoDTP since the diffusion of the Mo compound towards the metal substrate was not effectively suppressed. With ZnDTP additive, the sulfide film formed through decomposition greatly influenced the lubricating performance of MoDTP. As such, properties of surface films formed from additives were proved to yield significant influence on the lubrication performance of MoDTP.

• Advances in nano research
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• v.5 no.2
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• pp.127-140
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• 2017

Metal nanoparticles have been intensively studied within the past decade. Nano-sized materials have been an important subject in basic and applied sciences. Zinc oxide nanoparticles have received considerable attention due to their unique antibacterial, antifungal, and UV filtering properties, high catalytic and photochemical activity. In this study, microbiological aspects of scale formation in PVC pipelines bacteria and fungi were isolated. In the emerging issue of increased multi-resistant properties in water borne pathogens, zinc oxide (ZnO) nanoparticle are being used increasingly as antimicrobial agents. Thus, the minimum bactericidal concentration (MBC) and minimum fungal concentration of ZnO nanoparticles towards pathogens microbe were examined in this study. The results obtained suggested that ZnO nanoparticles exhibit a good anti fungal activity than bactericidal effect towards all pathogens tested in in-vitro disc diffusion method (170 ppm, 100 ppm and 30 ppm). ZnO nanoparticles can be a potential antimicrobial agent due to its low cost of production and high effectiveness in antimicrobial properties, which may find wide applications in various industries to address safety issues. Stable ZnO nanoparticles were prepared and their shape and size distribution characterized by Dynamic light scattering (35.7 nm) and transmission electron microscopic TEM study for morphology identification (20 nm), UV-visible spectroscopy (230 nm), X-ray diffraction (FWHM of more intense peak corresponding to 101 planes located at $36.33^{\circ}$ using Scherrer's formula), FT-IR (Amines, Alcohols, Carbonyl and Nitrate ions), Zeta potential (-28.8). The antimicrobial activity of ZnO nanoparticles was investigated against Bacteria and Fungi present in drinking water PVC pipelines biofilm. In these tests, Muller Hinton agar plates were used and ZnO nanoparticles of various concentrations were supplemented in solid medium.

• Journal of the Korean institute of surface engineering
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• v.46 no.3
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• pp.116-119
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• 2013

To improve the corrosion resistance of an electrogalvanized steel sheet, we deposited magnesium film on it using a vacuum evaporation method and annealed the films at $250-330^{\circ}C$. The zinc-magnesium alloy is consequently formed by diffusion of magnesium into the zinc coating. From the anodic polarization test in 3% NaCl solution, the films annealed at $270-310^{\circ}C$ showed better corrosion resistance than others. In X-ray diffraction analysis, $ZnMg_2$ was detected through out the temperature range, whereas $Mg_2Zn_{11}$ and $FeZn_{13}$ were detected only in the film annealed at $310^{\circ}C$. The depth composition profile showed that the compositions of Mg at $270-290^{\circ}C$ are evenly and deeply distributed in the film surface layer. These results demonstrate that $270-290^{\circ}C$ is a proper temperature range to produce a layer of $MgZn_2$ intermetallic compound to act as a homogeneous passive layer.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.252-252
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• 2012

It is widely accepted that short exciton diffusion lengths of organic semiconductors with respect to the film thickness limit the charge (hole and electron) separation before excitons recombination in organic photovoltaic (OPV) cells. Therefore the efficient absorption of incident light within the thin active organic layer is of great importance to improve the power conversion efficiency (PCE) of the cells. In this work, we fabricated 2-dimensionally (2D) nano-patterned poly(3,4-ethylenedioxythiophene): poly(styrenesulfonate) (PEDOST:PSS) layers using capillary phenomenon and nano-imprinting technology at the scale of several hundred nanometers. This 2D nano-patterned PEDOT:PSS layer exerted photonic crystal effect such as redirection of light paths and variation of light intensity at specified wavelengths. It is also expected that the consequently alternated light pass lengths and intensities change the absorption properties of zinc phthalocyanine (ZnPc) thin films grown on top of the nano-patterned PEDOT:PSS layer. The influence of conductivity and thickness of the PEDOT:PSS layer on the absorption properties of ZnPc thin films were also investigated.

• Corrosion Science and Technology
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• v.22 no.4
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• pp.297-303
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• 2023

This study aimed to evaluate hydrogen permeation behaviors of pre-strained twinning-induced plasticity steel with or without Zn coating using electrochemical permeation technique. In contrast to un-strained and 30% strained samples, permeation current density was measured in the 60% strained sample. Tensile pre-straining at 60% involved microstructural modifications, including a high level of dislocation density and stacking fault with a semi-coherent twin boundary, which might provide a high diffusion path for hydrogen atoms. However, reproducibility of measurements of hydrogen permeation current was low due to non-uniform deformation and localized stress concentration. On the other hand, the permeation current was not measured in pre-strained TWIP steel with Zn coating. Instead, numerous blisters with some cracks were observed on the surface of the coating layer. In locally damaged Zn coating under tensile straining, hydrogen atoms could relatively easily permeate through the coating layer. However, they were trapped at the interface between the coating layer and the substrate, which might delay hydrogen penetration into the steel substrate.

• Corrosion Science and Technology
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• v.23 no.2
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• pp.93-103
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• 2024

In the present work, a phase-field model for dendritic solidification is applied to hot-dip ZnAlMg coatings to elucidate the morphology of zinc dendrites and the solute segregation leading to the formation of eutectics. These aspects define the microstructure that conditions the corrosion resistance and the mechanical behaviour of the coating. Along with modelling phase transformation and solute diffusion, the implemented model is partially coupled with the tracking of crystal orientation in solid grains, thus allowing the effects of surface tension anisotropy to be considered in multi-dendrite simulations. For this purpose, the composition of a hot-dip ZnAlMg coating is assimilated to a dilute pseudo-binary system. 1D and 2D simulations of isothermal solidification are performed in a finite element solver by introducing nuclei as initial conditions. The results are qualitatively consistent with existing analytical solutions for growth velocity and concentration profiles, but the spatial domain of the simulations is limited by the required mesh refinement.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.519-523
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• 2013

When atomic layer deposition (ALD) is performed on a porous material by using an organometallic precursor, minimum exposure time of the precursor for complete coverage becomes much longer since the ALD is limited by Knudsen diffusion in the pores. In the previous report by Min et al. (Ref. 23), shrinking core model (SCM) was proposed to predict the minimum exposure time of diethylzinc for ZnO ALD on a porous cylindrical alumina monolith. According to the SCM, the minimum exposure time of the precursor is influenced by volumetric density of adsorption sites, effective diffusion coefficient, precursor concentration in gas phase and size of the porous monolith. Here we modify the SCM in order to consider undesirable adsorption of byproduct molecules. $TiO_2$ ALD was performed on the cylindrical alumina monolith by using titanium tetrachloride ($TiCl_4$) and water. We observed that the byproduct (i.e., HCl) of $TiO_2$ ALD can chemically adsorb on adsorption sites, unlike the behavior of the byproduct (i.e., ethane) of ZnO ALD. Consequently, the minimum exposure time of $TiCl_4$ (~16 min) was significantly much shorter than that (~71 min) of DEZ. The predicted minimum exposure time by the modified SCM well agrees with the observed time. In addition, the modified SCM gives an effective diffusion coefficient of $TiCl_4$ of ${\sim}1.78{\times}10^{-2}\;cm^2/s$ in the porous alumina monolith.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 1992.05a
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• pp.110-113
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• 1992

$n^{+}$-p homojunction InP diodes were fabricated using thermal diffusion of Sulfur into p-type InP substrates(Zn doped, LEC grown, p=2.3${\times}$10$^{16}$c $m^{-3}$). The Sulfur diffusion was carried out at 550$^{\circ}C$, 600$^{\circ}C$, 700$^{\circ}C$ for 4 hours in a sealed quartz ampule(～2ml in volume) containing 5mg I $n_2$ $S_3$ and Img of red phosphorus. The formed junction depth was below 0.5$\mu\textrm{m}$. After the removal of diffused layer on the rear surface of the wafer, the beak ohmic contacts to the p-side were made with a vacuum evaporation of An-Zn(2%) followed by an annealing at 450$^{\circ}C$ for 5 minutes in flowing Ar gas. The front contacts were made with a vacuum evaporation of Au-Ge(12%) followed by an annealing at 500$^{\circ}C$ for 3 minutes in flowing Ar gas. The remarkable sprctral response of the cells obtained at the region of 6000-8000${\AA}$ region. The open circuit voltage $V_{oc}$ , short circuit current density $J_{sc}$ , fill factor and conversion efficiency η of the fabricated pattern solar cells(diffusion condition : at 700$^{\circ}C$ for 4 hours) were 0.660V, 14.04㎃/$\textrm{cm}^2$, 0.6536 and 10.09%, respectively.y.