• Bulletin of the Korean Chemical Society
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• v.14 no.2
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• pp.244-250
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• 1993

The interaction of 1,3,5-trithian molecule with Ag(111) surface is studied employing Extended Huckel method. The Ag(111) surface is modeled by the three layer metal clusters composed of 43 Ag atoms. We assume that the 1,3,5-trithian is lying flat on Ag(111) surface in the chair conformation. The geometry of 1,3,5-trithian itself is assumed to be the same as in the gas phase, which is obtained through the AM1 SCF-MO calculation with full geometry optimization. The calculation for 3-fold site adsorption leads to the weakening of C-S bond, which is compatible with the observed 5 cm$^{-1}$ decrease of the C-S stretching frequency upon surface adsorption, while the on-top site adsorption leads to strengthening of C-S bond. The major component of the C-S bond of trithian is S $3p_{pi}\;(S\;3p_x+S\;3p_y)$ and therefore only the 3-fold site adsorption causes the weakening of this bond. In addition, it is found that the trithian molecule binds to the 3-fold site more strongly.

• Bulletin of the Korean Chemical Society
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• v.12 no.3
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• pp.265-270
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• 1991

Theoretical calculations on the stabilization energies of framework atoms in hydrolyses Co(Ⅱ )-exchanged zeolite A were made using some potential energy functions and optimization program. The protons which are produced by hydrolysis of $[Co(H_2O)_n]^{2+}$ ion in large cavity showed a tendency to attack the framework oxygen atom O(1) preferentially, and the oxygen atom O(4) within OH- ion was coordinated at Al atom. The weakness of bonds between T(Si, Al) and oxygen by attack of proton and too large coordination number around small aluminum atom will make the framework of Co(Ⅱ)-exchanged zeolite A more unstable. The stabilization energy of $Co_4Na_4$-A framework (- 361.57 kcal/mol) was less than that of thermally stable zeolite A($Na_{12-}$A: - 419.68 kcal/mol) and greater than that of extremely unstable Ba(Ⅱ)-exchanged zeolite A($Ba_{6-}$A: - 324.01 kcal/mol). All the data of powder X-ray diffraction, infrared and Raman spectroscopy of Co(Ⅱ)-exchanged zeolite A showed the evidence of instability of its framework in agreement with the theoretical calculation. Three different groups of water molecules are found in hydrated Co(Ⅱ )-exchanged zeolite A; W(Ⅰ) group of water molecules having only hydrogen-bonds, W(Ⅱ) group water coordinated to $Na^+$ ion, ans W(Ⅲ) group water coordinated to Co(Ⅱ) ion. The averaged interaction energy of each water group shows the decreasing order of W(Ⅲ)>W(Ⅱ)>W(Ⅰ).

• Proceedings of the Korean Vacuum Society Conference
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• 2000.02a
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• pp.165-165
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• 2000

Glass slides were chemically etched with sulfuric acid using five different methods. we investigated the effects of the chemical etching conditions on such properties as chemical composition, surface roughness, and the thermal stability of the glass. Sodium and carbon atoms in the surface of the glass are effectively eliminated by chemical etching with sulfuric acid. The glass slides were boiled for 30 min in 95% sulfuric acid and were depth profiled at room temperature with X-ray photoelectron spectroscopy (XPS), the Na ls signal was not detected in the detection limit of XPS. Surface morphology of the glass was very different depending on the concentration of sulfuric acid. The surface of the glass etched with 50% sulfuric acid was rougher than that of glass etched with 95% sulfuric acid. The sodium concentration of the glass boiled for 30 min in 95% sulfuric acid was nearly zero at the glass surface, and the sodium composition changed very little with annealing temperatures up to 35$0^{\circ}C$ in a vacuum environment. However the sulfur concentration at the glass surface due to the sulfuric acid increased with increasing temperature.

• Progress in Superconductivity and Cryogenics
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• v.10 no.3
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• pp.23-26
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• 2008

Constructions of coated conductor which is differently from Bi-2223 is comprised multiple coatings on a base material or substrate and designed to achieve the highest degree of alignment possibility of the atoms in the superconductor material. In this study, we are measured and analyzed degradations of critical current according to diameter. In addition to study the effects of bending strain, we observed the AC loss of coated conductor and carried out analytical study for relation between Ic degradation and AC loss as well. The measurement of AC loss and numerical calculation was carried out based on Norris theory to compare with experimental results. The relationship between critical current and AC loss of HTS tapes with partial deformation by mechanical stress was studied. These results will amount the most important basis data in the of HTS cable, magnet, etc that winding work is required.

• Nuclear Engineering and Technology
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• v.55 no.4
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• pp.1287-1299
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• 2023

A new Monte-Carlo-based computer program (RDS-BASIC) is developed to simulate the transport of energetic ions in pure matter. This computer program is utilizing an algorithm that uses detailed numerical solutions for the classical scattering integral for evaluating the outcomes of the binary collision processes. This approach is adopted by several prominent similar simulation programs and is known to provide results with higher accuracy compared to other approaches that use approximations to shorten the simulation time. Furthermore, RDS-BASIC simulation program contains special methods to reduce the displacement energy threshold of surface atoms. This implementation is found essential for accurate simulation results for sputtering yield in the case of very low energy ions irradiation (near sputtering energy threshold) and also successfully solve the problem of simultaneously obtaining an acceptable number of atomic displacements per incident ions. Results of our simulation for several irradiation systems are presented and compared with their respective TRIM (SRIM-2013) and the state-of-the-art SDTrimSP simulation results. Our sputtering simulation results were also compared with available experimental data. The simulation execution time for these different simulation programs has also been compared.

• Corrosion Science and Technology
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• v.23 no.1
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• pp.20-32
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• 2024

Metal corrosion in acidic environments is a major issue in various industrial applications. This study evaluates the 4-piperonylideneaminoantipyrine (PPDAA) corrosion inhibition efficiency for mild steel in a hydrochloric acid (HCl) solution. The weight loss method was used to determine the corrosion inhibition efficiency at different concentrations and immersion time periods. Results revealed that the highest inhibition efficiency (94.3%) was achieved at 5 mM concentration after 5 hours of immersion time. To inspect the surface morphology of the inhibitor film on the mild steel surface, scanning electron microscopy (SEM) was used before and after immersion in 1.0 M HCl. Density functional theory (DFT) calculations were performed to investigate the molecular structure and electronic properties of the inhibitor molecule to understand the corrosion inhibition mechanism. Theoretical results showed that the inhibitor molecule can adsorb onto the mild steel surface through its nitrogen and oxygen atoms, forming a protective layer that prevents HCl corrosive attack. These findings highlight the potential of PPDAA as an effective corrosion inhibitor for mild steel in HCl solution. Moreover, combining experimental and theoretical approaches provides insights into the mechanism of corrosion inhibition, which is essential for developing effective strategies to prevent metal corrosion in acidic environments.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.119-119
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• 2011

This study examined the synthesis of large area graphene and the change of its characteristics depending on the ratio of CH4/H2 by using the thermal CVD methods and performed the experiments to control the electron-hole conduction and Dirac-point of graphene by using chemical doping methods. Firstly, with regard to the characteristics of the large area graphene depending on the ratio of CH4/H2, hydrophobic characteristics of the graphene changed to hydrophilic characteristics as the ratio of CH4/H2 reduces. The angle of contact also increased to 78$^{\circ}$ from 58$^{\circ}$. According to the results of Raman spectroscopy showing the degree of defect, the ratio of I(D)/I(G) increases to 0.42% from 0.25% and the surface resistance also increased to 950 ${\Omega}$ from 750 ${\Omega}$/sq. As for the graphene synthesis at the high temperature of 1,000$^{\circ}$ by using CH4/H2 in a Cu-Foil, the possibility of graphene formation was determined as a function of the ratio of H2 included in the fixed quantity of CH4 as per specifications of every equipment. It was observed that the excessive amount of H2 prevented graphene from forming, as extra H-atoms and molecules activated the reaction to C-bond of graphene. Secondly, in the experiment for the electron-hole conduction and the Dirac-point of graphene using the chemical doping method, the shift of Dirac-point and the change in the electron-hole conduction were observed for both the N-type (PEI) and the P-type (Diazonium) dopings. The ID-VG results show that, for the N-type (PEI) doped graphene, Dirac-point shifted to the left (-voltage direction) by 90V at an hour and by 130 V at 2 hours respectively, compared to the pristine graphene. Carrier mobility was also reduced by 1,600 cm2/Vs (1 hour) and 1,100 cm2/Vs (2 hours), compared to the maximum hole mobility of the pristine graphene.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.13 no.11
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• pp.5350-5355
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• 2012

Human tyrosinase (hTyr) catalyzes the first and rate limiting step in the biosynthesis of a skin color determinant, melanin. Although a number of cosmetic companies have tried to develop hTyr inhibitors for several decades, absence of 3D structure of hTyr make it impossible to design or screen inhibitors by structure-based approach. Therefore, we built a 3D structure by comparative modeling technique based on the crystal structure of tyrosinase from Bacillus megaterium to provide structural information and to search new hit compounds from database. Our model revealed that two copper atoms of active site located deep inside and were coordinated with six strictly conserved histidine residues coming from four-helix-bundle. Substrate binding site had narrow funnel like shape and its entrance was wide and exposed to solvent. In addition, hTyr-tyrosine and hTyr-kojic acid, a well-known inhibitor, complexes were modeled with the guide of solvent accessible surface generated by in-house software. Our model demonstrated that only phenol group or its analogs could fill the binding site near the nuclear copper center, because inside of binding site had narrow shape relatively. In conclusion, the results of this study may provide helpful information for designing and screening new anti-melanogenic agents.

• Journal of the Korean Chemical Society
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• v.55 no.3
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• pp.444-453
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• 2011

VO(II), ZrO(II), Hf(IV), $UO_2$(II), Sn(II), V(V)$O_3$, Ru(III), Cd(II), Ho(III) and Yb(III) complexes of N'-(2-hydroxybenzyl)-2-(phenylamino)acetohydrazide ($H_2L^1$, 1) and N'-((3-hydroxy-naphthalen-2-yl)methylene)-2-(phenylamino)-acetohydrazide ($H_2L^2$, 13) have been synthesized and characterized by elemental analyses, $^1H$ NMR, IR, UV-Vis, conductance, thermal analyses (DTA and TG). The spectral data showed that the ligands behave as neutral bidentate, monobasic bidentate, monobasic tridentate or bibasic tridentate ligand bonded to the metal ions through the azomethine nitrogen atoms, phenolic hydroxyl group in protonated or deprotonated form and enolic or ketonic carbonyl group. The ligands and their metal complexes exhibit higher antifungal and antibacterial inhibitory effects than parent ligands and the solution of metal ions. Most of metal complexes exhibit higher antifungal activity than standard antifungal drug (amphotricene B). It is also clear that the ligands and their metal complexes have higher antifungal activity than antibacterial activity.

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.93-93
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• 2016

Large scale integrated circuits (LSIs) has been improved by the shrinkage of the circuit dimensions. The smaller chip sizes and increase in circuit density require the miniaturization of the line-width and space between metal interconnections. Therefore, an extreme precise control of the critical dimension and pattern profile is necessary to fabricate next generation nano-electronics devices. The pattern profile control of plasma etching with an accuracy of sub-nanometer must be achieved. To realize the etching process which achieves the problem, understanding of the etching mechanism and precise control of the process based on the real-time monitoring of internal plasma parameters such as etching species density, surface temperature of substrate, etc. are very important. For instance, it is known that the etched profiles of organic low dielectric (low-k) films are sensitive to the substrate temperature and density ratio of H and N atoms in the H2/N2 plasma [1]. In this study, we introduced a feedback control of actual substrate temperature and radical density ratio monitored in real time. And then the dependence of etch rates and profiles of organic films have been evaluated based on the substrate temperatures. In this study, organic low-k films were etched by a dual frequency capacitively coupled plasma employing the mixture of H2/N2 gases. A 100-MHz power was supplied to an upper electrode for plasma generation. The Si substrate was electrostatically chucked to a lower electrode biased by supplying a 2-MHz power. To investigate the effects of H and N radical on the etching profile of organic low-k films, absolute H and N atom densities were measured by vacuum ultraviolet absorption spectroscopy [2]. Moreover, using the optical fiber-type low-coherence interferometer [3], substrate temperature has been measured in real time during etching process. From the measurement results, the temperature raised rapidly just after plasma ignition and was gradually saturated. The temporal change of substrate temperature is a crucial issue to control of surface reactions of reactive species. Therefore, by the intervals of on-off of the plasma discharge, the substrate temperature was maintained within ${\pm}1.5^{\circ}C$ from the set value. As a result, the temperatures were kept within $3^{\circ}C$ during the etching process. Then, we etched organic films with line-and-space pattern using this system. The cross-sections of the organic films etched for 50 s with the substrate temperatures at $20^{\circ}C$ and $100^{\circ}C$ were observed by SEM. From the results, they were different in the sidewall profile. It suggests that the reactions on the sidewalls changed according to the substrate temperature. The precise substrate temperature control method with real-time temperature monitoring and intermittent plasma generation was suggested to contribute on realization of fine pattern etching.