• Transactions of the Korean Society of Mechanical Engineers B
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• v.34 no.12
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• pp.1079-1085
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• 2010

A steady-state analytical model was presented for a loop heat pipe (LHP) with an evaporator that has a flat geometry. On the basis of a series of reviews of the relevant literature, a sequence of calculations was proposed to predict the temperatures and pressures at each important part of the LHP: the evaporator, liquid reservoir (compensation chamber), liquid line, vapor line, and condenser. The analysis of the evaporator, which is the only part in the LHP that has a capillary structure, was emphasized. Thin-film theory is applied to account for the pressure and temperature in the region adjacent to the liquid-vapor interface in the evaporator. The present study introduced a unique method to estimate the liquid temperature at the interface. Relative freedom was assumed in the configuration of a condenser with a simplified liquid-vapor interface. Our steady-state model was validated by experimental results available in the literature. The relative error was within 3% on the absolute temperature scale, and reasonable agreement was obtained.

• Korean Chemical Engineering Research
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• v.61 no.4
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• pp.598-603
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• 2023

Electrochemical ammonia production using catalysts offers a promising alternative to the conventional Haber-Bosch process, allowing for ambient temperature and pressure conditions, environmentally friendly operations, and high-purity ammonia production. In this study, we focus on the nitrogen reduction reactions occurring on the surfaces of ruthenium catalysts, employing first-principles calculations. By modeling reaction pathways for nitrogen reduction on the (0001) and (1000) surfaces of ruthenium, we optimized the reaction structures and predicted favorable pathways for each step. We found that the adsorption configuration of N₂ on each surface significantly influenced subsequent reaction activities. On the (0001) surface of ruthenium, the end-on configuration, where nitrogen molecules adsorb perpendicularly to the surface, exhibited the most favorable N₂ adsorption energy. Similarly, on the (1000) surface, the end-on configuration showed the most stable adsorption energy values. Subsequently, through optimized hydrogen adsorption in both distal and alternating configurations, we theoretically elucidated the complete reaction pathways required for the final desorption of NH₃.

• Journal of the Korea Society of Computer and Information
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• v.25 no.6
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• pp.109-117
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• 2020

An edutainment system aims to help learners to recognize problems effectively, grasp and classify important information needed to solve the problems and convey the contents of what they have learned. Edutainment contents can be usefully applied to education and training in the both scientific and industrial areas. Our present work proposes an edutainment system that can be applied to a drug discovery process including virtual screening by using intuitive multi-modal interfaces. In this system, a stereoscopic monitor is used to make three-dimensional (3D) macro-molecular images, with supporting multi-modal interfaces to manipulate 3D models of molecular structures effectively. In this paper, our system can easily solve a docking simulation function, which is one of important virtual drug screening methods, by applying gaming factors. The level-up concept is implemented to realize a bio-game approach, in which the gaming factor depends on number of objects and users. The quality of the proposed system is evaluated with performance comparison in terms of a finishing time of a drug docking process to screen new inhibitors against target proteins of human immunodeficiency virus (HIV) in an e-drug discovery process.

• Korean Chemical Engineering Research
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• v.48 no.4
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• pp.519-533
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• 2010

Activity oefficients and solubilities of L-Alanine in aqueous solutions containing each of four electrolytes(NaCl, KCl, $NaNO_3$ and $KNO_3$) were measured at 298.15 K. The measurements of activity coefficients were carried out in the electrochemical cell coupled with two ion-selective electrodes(cation and anion), and the solubilities were measured by the gravimetric analysis of saturated solutions in equilibrium with the solid phase of L-alanine. To model the activity coefficients and solubilities of amino acid in the amino acid/electrolyte aqueous solutions, thermodynamic relations of the residual Helmholtz free energy in the amino acid/electrolyte aqueous solutions were developed based on the perturbed-chain statistical associating fluid theory(PC-SAFT) combined with the primitive mean spherical approximation(primitive-MSA). In the present model, it is assumed that the zwitterions of L-alanine are associated with each other and cross-associated with water molecules, and also cross-associated with the cation and anion dissociated from an electrolyte(inorganic salt). The activity coefficients and solubilities of L-Alanine calculated from the theoretical model proposed in this work are found to be well agreeable with experimental data.

• Journal of Korean Society of Environmental Engineers
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• v.36 no.6
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• pp.442-450
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• 2014

Concern has grown over a presence of micropollutants in natural water since sulfonamide antibiotic substances such as sulfamethazine, sulfamethoxazole, sulfathiazole have been frequently detected in Nakdong River, Korea. The current work investigates the degradation of the three sulfonamide substances by using quantum chemistry calculations of density functional theory (DFT) and experimental measurement techniques of Fourier transform infrared spectroscopy (FT-IR) and ultraviolet-visible spectrophotometer (UV-VIS). DFT calculations demonstrate that the lowest energy gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbitals (LUMO) lies in sulfanilamide functional group of sulfonamide, implying that the sulfanilamide functional group would be the most active site for ozone oxidation. Also, UV-VIS spectra and FT-IR analysis reveal that 260 nm band originated from sulfanilamide group was absent after ozone oxidation, indicating that a functional group of amine (N-H) was removed from sulfanilamide. Both theoretical and experimental observations agree well with each other, demonstrating the DFT calculation tool can be an alternative tool for the prediction of chemical reactions in purification treatment processes.

• Journal of the Society of Cosmetic Scientists of Korea
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• v.46 no.1
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• pp.43-47
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• 2020

A novel series of adamantyl derivatives of N-aryl amides as androgen receptor antagonists were synthesized and their anti-androgenic activities were evaluated. The N-aryl amides containing adamantyl derivatives had more activity than those lacking adamantyl substitutions. The synergistic effect of bulkiness of the adamantyl group and modulation of electron density on the aromatic ring by pendant groups was crucial to the potent antagonism. Molecular modeling studies were performed to elucidate the interactions between ligands and receptors.

• Progress in Medical Physics
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• v.22 no.3
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• pp.140-147
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• 2011

The purpose of this study was to estimate internal motion using molecular sieve for quantitative improvement of lung tumor and to localize lung tumor in the small animal PET image by evaluated data. Internal motion has been demonstrated in small animal lung region by molecular sieve contained radioactive substance. Molecular sieve for internal lung motion target was contained approximately 37 kBq Cu-64. The small animal PET images were obtained from Siemens Inveon scanner using external trigger system (BioVet). SD-Rat PET images were obtained at 60 min post injection of FDG 37 MBq/0.2 mL via tail vein for 20 min. Each line of response in the list-mode data was converted to sinogram gated frames (2~16 bin) by trigger signal obtained from BioVet. The sinogram data was reconstructed using OSEM 2D with 4 iterations. PET images were evaluated with count, SNR, FWHM from ROI drawn in the target region for quantitative tumor analysis. The size of molecular sieve motion target was $1.59{\times}2.50mm$. The reference motion target FWHM of vertical and horizontal was 2.91 mm and 1.43 mm, respectively. The vertical FWHM of static, 4 bin and 8 bin was 3.90 mm, 3.74 mm, and 3.16 mm, respectively. The horizontal FWHM of static, 4 bin and 8 bin was 2.21 mm, 2.06 mm, and 1.60 mm, respectively. Count of static, 4 bin, 8 bin, 12 bin and 16 bin was 4.10, 4.83, 5.59, 5.38, and 5.31, respectively. The SNR of static, 4 bin, 8 bin, 12 bin and 16 bin was 4.18, 4.05, 4.22, 3.89, and 3.58, respectively. The FWHM were improved in accordance with gate number increase. The count and SNR were not proportionately improve with gate number, but shown the highest value in specific bin number. We measured the optimal gate number what minimize the SNR loss and gain improved count when imaging lung tumor in small animal. The internal motion estimation provide localized tumor image and will be a useful method for organ motion prediction modeling without external motion monitoring system.

• Clean Technology
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• v.22 no.3
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• pp.154-160
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• 2016

For any conceivable desalination process using the gas hydrate formation, the kinetics has to be one of the most important parameters from the economic point of view. We thus were to improve the kinetics of the R-134a (also known as HFC-134a) gas hydrate formation by using promoters and three different kinds of edible surfactants were selected for the desalination process targeted to produce potable water; κ-carrageenan, lecithin, and polysorbate 80 among anionic, amphoteric, and nonionic surfactants, respectively. Then, the kinetics change of the R-134a hydrate formation was monitored by varying the surfactant concentration. Experimental results demonstrated that the rate of R-134a hydrate formation increases with the addition of edible surfactants in general and the effect as a promotor has an order of polysorbate 80 > κ-carrageenan > lecithin. As a supportive measure, the atomic charges of each surfactant were calculated by using a DFT (density functional theory)-based molecular modeling and the results showed a positive relationship between the promotor effect of each surfactant and the number of oxygens available for hydrogen bonding and the negativity of their atomic charge values.

• Clean Technology
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• v.22 no.1
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• pp.35-44
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• 2016

In this study, a computational chemistry methodology called as molecular modeling was been applied to explain several experiment results mechanistically. The reaction chosen for this study was to remove carbon dioxide, known as a primary greenhouse gas, by an epoxide via the carbon dioxide fixation to produce carbonates. This reaction inherently needs the use of catalysts because it has a significantly high activation barrier (55~59 kcal/mol). Among various types of catalysts, we studied in zeolitic imidazolate framework 90 (ZIF-90)/ionic liquid immobilized ZIF-90 (IL-ZIF-90), polystyrene-supported quaternized ammonium salt, KI/KI-glycine, and dimethylethanolamine (DMEA). First, probable reaction pathways were proposed based on calculated energetics by computational chemistry. The energetics was then used for the thermodynamic interpretation on the activity of catalysts. In the case of ZIF-90/IL-ZIF-90 and KI/KI-glycine, IL-ZIF-90 and KI-glycine showed better yields compared to their counterparts. The calculation proposed interesting results that it is not from the lowering of activation energy but from the unstable intermediates of ZIF-90 and KI-glycine. For DMEA, the calculated activation energy was ~42 kcal/mol, much lower than that of the non-catalytic reaction. A possible reaction pathway was located to confirm the interaction between −NH group from ammonium and oxygen from epoxide for polystyrene-supported quaternized ammonium salt.

• Polymer(Korea)
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• v.30 no.1
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• pp.56-63
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• 2006

We have synthesized two types of diamine monomers containing various chain length to prepare polyimides with layered structure. By using these diamines, homo-polyimides and co-polyimides having hydrophobic and hydrophilic segment of flexible side chain were synthesized. The segregated layered structures were formed by repulsive force with main chain as the side chains reach a critical length because the rigid main chains are packed into layered structure with the flexible side chains occupying the space between layers. As a result, the gallery space of each homo-polyimide was increased at spacing of $32.7\~48{\AA}\;or\;7\~10.5{\AA}$ as the increased hydrophobic or hydrophilic side chain length through X-ray diffraction. The gallery space of co-polyimides was also showed similar phenomenon by repulsive force of side chains with different properties. We have also confirmed that gallery space and molar volume were significantly depended on length of flexible side chain via molecular modeling.