• YAKHAK HOEJI
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• v.36 no.6
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• pp.518-528
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• 1992

To determine the optimal conformation of sulfonylureas, the correlation between conformation and hypoglycemic activity of the two sulfonylureas of tolbutamide and chlorpropamide as hypoglycemic agent was studied using an empirical potential function (ECEPP/2) and the hydration shell model in the unhydrated and hydrated states. The conformational energy was minimized from several starting conformations with possible torsion angles in each molecule. The conformational entropy change of each conformation was computed using a harmonic approximation. To understand the hydration effect on the conformation of the molecules in aqueous solution, the contribution of water-accessible volume of each group or atom in the lowest-free-energy conformation was calculated and compared each other. From comparison of the computed lowest-free-energy conformations of two sulfonylureas, it could be suggested that the hydration of sulfonylurea moiety is related to increase the hypoglycemic activity. From the calculation results, it was known that the conformational entropy is the major contribution to stabilize the low-free-energy conformations of two sulfonylureas in unhydrated state. Whereas, in hydrated state, the hydration free energy largely contributes to the total free energies of low-free-energy conformations of tolbutamide and conformational entropy contributes to stabilize the low-free-energy conformations of chlorpropamide. The torsion angles from phenyl ring to urea moiety of the low-free-energy conformations of the two sulfonylureas were shown the nearly regular trend. On the basis of these results, the conformation exhibiting the optimal hypoglycemic activity of sulfonylureas and the binding direction to pancreatic receptor site A could be predicted. Also, according to the side chain lengthening of urea moiety, tolbutamide showed various conformational change. Therefore, steric effect may be important factor in the interaction between sulfonylureas and the putative pancreatic receptor.

• Transactions of the Korean hydrogen and new energy society
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• v.33 no.2
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• pp.148-157
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• 2022

Research on hydrogen storage is active to properly deal with hydrogen, which is considered a next-generation energy medium. In particular, research on metal hydride with excellent safety and energy efficiency has attracted attention, and among them, magnesium-based hydrogen storage alloys have been studied for a long time due to their high storage density, low cost, and abundance. However, Mg-based alloys require high temperature conditions due to strong binding enthalpy, and have many difficulties due to slow hydrogenation kinetics and reduction in hydrogen storage capacity due to oxidation, and various strategies have been proposed for this. This research manufactured Mg₂Ni to improve hydrogenation kinetics and synthesize about 5, 10, 20 wt% of CaF₂ as a catalyst for controlling oxidation. Mg₂NiHx-CaF₂ produced by hydrogen induced mechanical alloying analyzed hydrogenation kinetics through an automatic PCT measurement system under conditions of 423 K, 523 K, and 623 K. In addition, material life cycle assessment was conducted through Gabi software and CML 2001 and Eco-Indicator 99' methodology, and the environmental impact characteristics of the manufacturing process of the composites were analyzed. In conclusion, it was found that the effects of resource depletion (ARD) and fossil fuels had a higher burden than other impact categories.

• Korean Chemical Engineering Research
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• v.55 no.5
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• pp.704-710
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• 2017

Although the desalination technique using gas hydrate formation is at a development stage compared to the commercially well-established reverse osmosis (RO), it still draws attention because of its simplicity and moderate operational conditions especially when using refrigerants for guest gases. In this study, DFT (density functional theory)-based molecular modeling was employed to explain the energetics of the gas hydrate formation using HFC (hydrofluorocarbon) and HCFC (hydrochlorofluorocarbon) refrigerants. For guest gases, R-134a, R-227ea, R-236fa, and R-141b were selected and three cavity structures ($5^{12}$, $5^{12}6^2$, and $5^{12}6^4$) composed of water molecules were constructed. The geometries of guest gas, cavity, and cavity encapsulating guest gas were optimized by molecular modeling respectively and their located energies were then used for the calculation of binding energy between the guest gas and cavity. Finally, the comparison of binding energies was used to propose which refrigerant is more favorable for the gas hydrate formation energetically. In conclusion, R-236fa was the best choice in terms of thermodynamic spontaneity, less toxicity, and low solubility in water.

• Clean Technology
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• v.19 no.4
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• pp.476-480
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• 2013

The growth behavior of $CH_4$ and $SF_6$ mixture gas hydrate has been investigated by a combined approach of Raman spectroscopy and molecular modeling. Raman spectroscopy results presented that when $CH_4$ is used only, $CH_4$ guest molecule is inserted first into the large cavity of the host structure built by $H_2O$ molecules and then into the small cavity to stabilize the whole gas hydrate structure. In the other hand, when $SF_6$ is mixed together, $SF_6$ is favored over (or competing with) $CH_4$ in being inserted into the large cavity and the small cavity still prefers $CH_4$ insertion. The calculations of binding energies clearly supported this. While $SF_6$ has a binding energy of -26.9 kcal/mol a little lower than -24.2 kcal/mol of $CH_4$ in the large cavity, $SF_6$ and $CH_4$ has 1.2 kcal/mol and -22.0 kcal/mol, respectively, in the small cavity. It indicates that the sizable $SF_6$ is not preferred in the small cavity but has a relative energetic advantage over $CH_4$ in the large cavity.

• Journal of the Korean Chemical Society
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• v.61 no.6
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• pp.328-338
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• 2017

The density functional theory(DFT) and ab initio calculations have been applied to investigate hydrogen interaction of $H_2O_3(H_2O)_n$ clusters(n=1-5). The structures, IR spectra, and H-bonding energies are calculated at various levels of theory. The $trans-H_2O_3$ monomer is predicted to be thermodynamically more stable than cis form at the CCSD(T)/cc-pVTZ level of theory. For clusters, the geometries are optimized at the MP2/cc-pVTZ level of theory. The binding energy of $H_2O_3-H_2O$ cluster is predicted to be -6.39 kcal/mol at the CCSD(T)//MP2/cc-pVTZ level of theory after zero-point vibrational energy (ZPVE) and basis set superposition error (BSSE) correction. This result implies that $H_2O_3$ is a stronger proton donor(acid) than either $H_2O$ or $H_2O_2$. The average binding energies per $H_2O$ are predicted to be 8.25 kcal/mol for n=2, 7.22 kcal/mol for n=3, 8.50 kcal/mol for n=4, and 8.16 kcal/mol for n=5.

• Economic and Environmental Geology
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• v.42 no.5
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• pp.479-486
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• 2009

In natural environments, manganese (Mn) exists in the valence of +2, +3, and +4 and plays a pivotal role as a strong oxidant or reductant in the geochemical cycles of elements. Especially, Mn forms varying (oxyhydr)oxides. The oxidation state of structural Mn is characteristic to each oxide and is one of the most important factors controlling its geochemical behaviors such as solubility, sorption capacity, and redox potential. Therefore, it is important to elucidate processes governing Mn oxidation state in predicting the fate and transport of many redox sensitive elements in the environment. X-ray photoelectron spectroscopy (XPS) is a very useful method to determine the oxidation state of various elements in solid phases. In this study, the oxidation states of structural Mn in MnO, $Mn_2O_3$, $MnO_2$ were assessed based on the binding energy spectra of $Mn2p_{3/2}$ and Mn3s using XPS and were compared with those reported elsewhere. $Mn2p_{3/2}$ binding energies were determined as 640.9, 641.5, 641.8 eV for MnO, $Mn_2O_3$, $MnO_2$, respectively, which indicates that the binding energy increased with increasing Mn oxidation state. It was also noted that Ar etching may cause changes in electronic structure configuration on surface of the original sample.

• Transactions on Electrical and Electronic Materials
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• v.15 no.5
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• pp.262-264
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• 2014

Pristine ZnO, 3 wt.% Ga-doped (3GZO) and 3 wt.% Ag-doped (3SZO) ZnO nanowires (NWs) were grown using the hot-walled pulse laser deposition (HW-PLD) technique. The doping of Ga and Ag in ZnO NWs was observed by analyzing the optical and chemical properties. We optimized the synthesis conditions, including processing temperature, time, gas flow, and distance between target and substrate for the growth of pristine and doped ZnO NWs. The diameter and length of pristine and doped ZnO NWs were controlled under 200 nm and several ${\mu}m$, respectively. Low temperature photoluminescence (PL) was performed to observe the optical property of doped NWs. We clearly observed the shift of the near band edge (NBE) emission by using low temperature PL. In the case of 3GZO and 3SZO NWs, the center photon energy of the NBE emissions shifted to low energy direction using the Burstein Moss effect. A strong donor-bound exciton peak was found in 3 GZO NWs, while an acceptor-bound exciton peak was found in 3SZO NWs. X-ray photoelectron spectroscopy (XPS) also indicated that the shift of binding energy was mainly attributed to the interaction between the metal ion and ZnO NWs.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.24 no.12
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• pp.992-995
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• 2011

The optical properties of ZnO thin film, being treated by O-plasma, have been studied using Photoluminescence(PL) spectroscopy with the change of temperature from 10 K to 290 K. Two characteristic peaks were identified at 10 K : 3.357 eV($D^{\circ}X$) and 3.324 eV(TES). The peak of $D^{\circ}X$ is believed to be due to neutral donor bound excitons where the donor is in the ground state. However, the TES(Two Electron Satellite) peak indicates the excited state of the donor(excitation energy was ~30 meV). The donor binding energy was estimated to be 44 meV, which indicates the possible presence of the neutral donor bound excitons at RT. The thermal effect including thermal broadening was identified from temperature evolution of the spectrum. Both the peak intensity and the peak energy have decreased as the temperature increases. As the temperature approaches to RT, the two peak merges into one broad peak, which is considered a combination of multiple peaks having different physical origins.

• Korean Journal of Materials Research
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• v.13 no.7
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• pp.442-446
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• 2003

Tin dioxide ($SnO _2$) thin films were deposited at $375^{\circ}C$ on alumina substrate by metal-organic chemical vapor deposition. A few hillocks like a cauliflower were observed and the number of hillock on thin film surface increased with annealing temperature in air atmosphere. The oxygen content and the binding energy during air annealing at$ 500^{\circ}C$ came to close the stoichiometric $SnO_2$. The cauliflower hillocks seem to be the result of the continuous migration of the tiny grains to release the stress of an expanded grain. Sensitivity of CO gas depended on annealing temperature and increased with increasing annealing temperature.

• Bulletin of the Korean Chemical Society
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• v.31 no.8
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• pp.2228-2234
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• 2010

Theoretical studies have been performed to study the binding characteristics of the alkali metal iodides, M-I (M = Li, Na, K), to poly(ethylene oxide) (PEO, I), poly(ethylene amine) (PEA, II) and poly(ethylene N-methylamine) (PEMA, III) via the B3LYP method. In this study, two types of complexes, singly-coordinated systems (SCS) and doubly-coordinated systems (DCS), were considered, and dissociation energies (${\Delta}E_D$) were calculated both with and without basis set superposition error (BSSE). Two types of counterpoise (CP) approach were investigated in this work, but the ${\Delta}E_D$ values corrected by using the function CP (fCP) correction exhibited an unusual trend in some cases due to deformation of the sub-units. This problem was solved by including geometry relaxation in the CP-corrected (GCP) interaction energy. On the other hand, the effects of the BSSE on the structures were very small when the complexes were re-optimized on the CP-corrected (RCP) potential energy surface (PES), even if the bond lengths between X and $M^+$ ($d_{{X-M}^+}$) and between $M^+$ and $I^-$ ($d_{M^+-I^-}$) were slightly lengthened. Therefore, neither the GCP nor RCP corrections made much difference to the dissociation energies.