• Journal of Electrochemical Science and Technology
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• v.12 no.3
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• pp.365-376
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• 2021

Two arylamino substituted mercaptoimidazole derivatives namely 4,5-dimethyl-1-(phenylamino)-1H-imidazole-2(3H)-thione (I1) and 4,5- dimethyl-1-((p-chlorophenyl)amino)- 1H-imidazole-2(3H)-thione (I2) were synthesized and investigated as corrosion inhibitors for carbon steel in 0.5 M HCl solution by means of electrochemical impedance spectroscopy (EIS), potentiodynamic polarization, ATR-FTIR spectroscopy and SEM. The results showed that the investigated mercaptoimidazole derivatives act as mixed type inhibitors and inhibition efficiency follows the I2>I1 order. Adsorption of inhibitors on metal surface was found to obey the Langmuir adsorption isotherm. Thermodynamic parameters revealed that adsorption of the inhibitors has both physisorption and chemisorption adsorption mechanism. Electrochemical test results were supported by quantum chemical parameters obtained from DFT calculations.

• Journal of the Korean Vacuum Society
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• v.15 no.1
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• pp.103-109
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• 2006

A target for a high-brightness microfocus x-ray tube, which is based on carbon nanotubes (CNT) as electron source, is designed. The x-ray tube has the following specifications: brightness of $1\times10^{11}phs/s.mm^2. mrad^2$, spot size $\~5{\mu}m$, and average x-ray energy of $20\~40 keV$. In order to meet the specifications, the design parameters of the target, such as configuration, material, thickness of the target as well as the required beam current, were optimized using computer code MCNPX. The design parameters were determined from the calculation of both x-ray spectrum and intensity distribution for a transmission type configuration. For the thin transmission type target to withstand vacuum pressure and localized thermal loading, the structural stability and temperature distribution were also considered. The material of the target was selected as molybdenum(Mo) and the optimized thickness was $7.2{\mu}m$ to be backed by $150{\mu}m$ beryllium (Be). In addition, the calculations revealed that the maximum temperature of the transmission target can be maintained within the limits of stable operation.

• Journal of the Mineralogical Society of Korea
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• v.23 no.4
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• pp.403-411
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• 2010

Essentials of understanding the geochemical evolution and geophysical processes in Earth's system are macroscopic properties and atomistic (and electronic) structures of Earth materials. Recent advances in quantum calculations based on the density functional theory allow us to unveil the previously unknown details of local atomic structures in diverse silicates in Earth's interior. Here, we report the O K-edge ELNES (energy-loss near-edge structure; ELNES) spectra and PLDOS (partial local density of states) for oxygen atoms in ${\alpha}$-quartz and stishovite using the quantum calculations based on FP-LAPW (full potential linearized augmented plane wave). The calculated O K-edge ELNES spectrum of ${\alpha}$-quartz shows a strong peak at ~538 eV due to comer-sharing oxygen linking two $SiO_4$ tetrahedra and that for stishovite shows two distinct peaks at ~537 and ~543 eV corresponding to edge-sharing oxygen linking $SiO_6$ octahedra. The significant differences in spectral features of O K-edge ELNES spectra suggest that the O K-edge features can be useful indicator to distinguish various oxygen sites in diverse crystal and amorphous silicates in the Earth's interior.

• Nuclear Engineering and Technology
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• v.44 no.1
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• pp.61-70
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• 2012

In this study, a simple post-reconstruction dual-energy computed tomography (CT) method is proposed. A dual-energy CT algorithm for monochromatic x-rays was adopted and applied to the dual-energy CT of polychromatic x-rays by assigning a representative mono-energy. The accuracy of algorithm implementation was tested with mathematical phantoms. To test the sensitivity of this algorithm to the inaccuracy of representative energy value in energy values, a simulation study was performed with mathematical phantom. To represent a polychromatic x-ray energy spectrum with a single-energy, mean energy and equivalent energy were used, and the results were compared. The feasibility of the proposed method was experimentally tested with two different micro-CTs and a test phantom made of polymethyl methacrylate (PMMA), water, and graphite. The dual-energy calculations were carried out with CT images of all possible energy pairs among 40, 50, 60, 70, and 80 kVp. The effective atomic number and the electron density values obtained from the proposed method were compared with theoretical values. The results showed that, except the errors in the effective atomic number of graphite, most of the errors were less than 10 % for both CT scanners, and for the combination of 60 kVp and 70 kVp, errors less than 6.0 % could be achieved with a Polaris 90 CT. The proposed method shows simplicity of calibration, demonstrating its practicality and feasibility for use with a general polychromatic CT.

• Nuclear Engineering and Technology
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• v.43 no.3
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• pp.301-308
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• 2011

The diametral creep of pressure tubes (PTs) in CANDU (CANada Deuterium Uranium) reactors is one of the principal aging mechanisms governing the heat transfer and hydraulic degradation of the heat transport system (HTS). PT diametral creep leads to diametral expansion, which affects the thermal hydraulic characteristics of the coolant channels and the critical heat flux (CHF). The CHF is a major parameter determining the critical channel power (CCP), which is used in the trip setpoint calculations of regional overpower protection (ROP) systems. Therefore, it is essential to predict PT diametral creep in CANDU reactors. PT diametral creep is caused mainly by fast neutron irradiation, temperature and applied stress. The objective of this study was to develop a bundle position-wise linear model (BPLM) to predict PT diametral creep employing previously measured PT diameters and HTS operating conditions. The linear model was optimized using a genetic algorithm and was devised based on a bundle position because it is expected that each bundle position in a PT channel has inherent characteristics. The proposed BPLM for predicting PT diametral creep was confirmed using the operating data of the Wolsung nuclear power plant in Korea. The linear model was able to predict PT diametral creep accurately.

• Journal of Radiation Protection and Research
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• v.47 no.3
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• pp.143-151
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• 2022

Background: After the Fukushima Daiichi Nuclear Power Plant (FDNPP) accident, biological alterations in the natural biota, including morphological changes of fir trees in forests surrounding the power plant, have been reported. Focusing on the terminal buds involved in the morphological formation of fir trees, this study developed a method for estimating the absorbed radiation dose rate using radionuclide distribution measurements from tree organs. Materials and Methods: A phantom composed of three-dimensional (3D) tree organs was constructed for the three upper whorls of the fir tree. A terminal bud was evaluated using Monte Carlo simulations for the absorbed dose rate of radionuclides in the tree organs of the whorls. Evaluation of the absorbed dose targeted ¹³¹I, ¹³⁴Cs, and ¹³⁷Cs, the main radionuclides subsequent to the FDNPP accident. The dose contribution from each tree organ was calculated separately using dose coefficients (DC), which express the ratio between the average activity concentration of a radionuclide in each tree organ and the dose rate at the terminal bud. Results and Discussion: The dose estimation indicated that the radionuclides in the terminal bud and bud scale contributed to the absorbed dose rate mainly by beta rays, whereas those in 1-year-old trunk/branches and leaves were contributed by gamma rays. However, the dose contribution from radionuclides in the lower trunk/branches and leaves was negligible. Conclusion: The fir tree model provides organ-specific DC values, which are satisfactory for the practical calculation of the absorbed dose rate of radiation from inside the tree. These calculations are based on the measurement of radionuclide concentrations in tree organs on the 1-year-old leader shoots of fir trees. With the addition of direct gamma ray measurements of the absorbed dose rate from the tree environment, the total absorbed dose rate was estimated in the terminal bud of fir trees in contaminated forests.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1422-1432
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• 2014

Convergent all-electron multi-reference configuration-interaction (MRCI) calculations are performed for a lithium dimer with Kaufmann's Rydberg basis functions. A comparison of the results of these calculations with those of the effective core potential/core polarization potential (ECP/CPP) method and experimental data reveals the deficiency of the all-electron ab initio method. The deficiency is related to the mere 51.9% attainment of electron correlation for the ground state. The percent attainment of electron correlation for the first excited state is slightly better than that for the ground state, preventing us from obtaining better agreements with experimental data by means of increasing the size of basis sets. The Kaufmann basis functions are then used with the ECP/CPP method to obtain the accurate convergent potential energy curves for the $^1\prod_u$ states correlated to Li(2p) + Li(2p) and Li(2s) + Li(n = 2, 3, 4). Quantum defect curves (QDCs) calculated for both the $X^2\sum_g$ and 1 $^2\prod_u$ states of the $Li{_2}^+$ ion and the Lu-Fano plot reveal a strong series-series interaction between the two $2snp{\pi}$ and $2pnp{\pi}$ Rydberg series. The QDCs are then used to resolve assignment problems in the literature. The reassignments, performed by Jedrzejewski-Szemek et al., of the dissociation product of the D $^1\prod$ state from (2s+3d) to (2s+3p) and that of the 6 $^1\prod_u$ from (2s+4d) to (2s+4p) are found to be incorrect. It may be more natural to assign their $2snp{\pi}$ Rydberg series as a $2snd{\pi}$ series. The state, assigned as 5p $^1\prod_u$ by Ross et al. and 4d $^1\prod$ by Jedrzejewski-Szemek et al., is assigned as the 7 $^1\prod_u$ state, correlated to the Li(2s) + Li(4f) limit.

• Corrosion Science and Technology
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• v.22 no.2
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• pp.73-89
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• 2023

Due to continuous promotion of green alternatives to toxic petrochemicals by government policies, research efforts towards the development of green corrosion inhibitors have intensified recently. The objective of the current work was to develop novel green and sustainable corrosion inhibitors derived from 4-aminoantipyrine to effectively prevent corrosion of mild steel in corrosive environments. Gravimetric methods were used to investigate corrosion inhibition of 4-((furan-2-ylmethylene)amino)antipyrine (FAP) and 4-((pyridin-2-ylmethylene)amino)antipyrine (PAP) for mild steel in 1 M HCl. FAP and PAP were subjected to quantum chemical calculations using density functional theory (DFT). DFT was used to determine the mechanism of mild steel corrosion inhibition using inhibitors tested in HCl. Results demonstrated that these tested inhibitors could effectively inhibit mild steel corrosion in 1.0 M HCl. At 0.0005 M, these inhibitors' efficiencies for FAP and PAP were 93.3% and 96.5%, respectively. The Langmuir adsorption isotherm was obeyed by these inhibitors on the mild steel surface. Values of adsorption free energies, ΔG^o_ads, revealed that FAP followed chemical and physical adsorptions.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.19 no.7
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• pp.95-104
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• 2018

The structures and energies of the anhydrate and hydrate (hydrate rate: h of 1) states of L-alanine (LA) and glycine (G) were calculated by quantum chemical calculations (QCCs) using B3LYP/6-31G(d,p) for four types of conformers (${\beta}$-extended: ${\Phi}/{\Psi}=t-/t+$, $PP_{II}$: g-/t+, $PP_{II}$-like: g-/g+, and ${\alpha}$-helix: g-/g-). In LA and G, which have an imino proton (NH), three conformation types of ${\beta}$-extended, $PP_{II}$-like, and ${\alpha}$-helix were obtained, and water molecules were inserted mainly between the intra-molecular hydrogen bond of $CO{\cdots}HN$ in $PP_{II}$-like and ${\alpha}$-helix, and attached to the CO group in ${\beta}$-extended. In LA and G, $PP_{II}$-like conformers were most stable in the anhydrate and hydrate states, and the result for LA was different from some experimental and theoretical results from other studies reporting that the main stable conformation of alanine oligopeptide was $PP_{II}$. The formation pattern and stability of the conformation of the oligopeptide was strongly dominated by the presence/absence of intra-molecular hydrogen bonding of $CO{\cdots}HN$, or the presence/absence of an $NH_2$ group in the starting amino acid.

• Bulletin of the Korean Chemical Society
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• v.33 no.2
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• pp.564-570
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• 2012

s-Tetrazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores the design of s-tetrazine derivatives in which different $-NO_2$, $-NH_2$ and $-N_3$ substituted azoles are attached to the tetrazine ring via C-N linkage. The density functional theory (DFT) is used to predict the geometries, heats of formation (HOFs) and other energetic properties. The predicted results show that azide group plays a very important role in increasing HOF values of the s-tetrazine derivatives. The densities for designed molecules were predicted by using the crystal packing calculations. The introduction of $-NO_2$ group improves the density as compared to $-N_3$, and $-NH_2$ groups and hence the detonation performance. Bond dissociation energy analysis and insensitivity correlations revealed that amino derivatives are better candidates considering insensitivity and stability.