• Bulletin of the Korean Chemical Society
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• 제24권5호
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• pp.539-540
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• 2003

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.917-924
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• 2012

The conformational study of glycerol has been carried out using the M06-2X/cc-pVTZ level of theory in the gas phase and the SMD M06-2X/cc-pVTZ level of theory in water in order to understand its conformational preferences and solvation effects. Most of the preferred conformers of glycerol have two $C_5$ hydrogen bonds in the gas phase, as found by the analysis of calorimetric data. It has been known that the solvation drove the hydrogen bonds of glycerol to be weaker and its potential surface to be fatter and that glycerol exists as an ensemble of many feasible local minima in water. The calculated populations of glycerol in the gas phase and in water are consistent with the observed values, which are better than the previously calculated ones at the G2(MP2), CBS-QB3, and SM5.42 HF/6-31G(d) levels of theory.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.1953-1961
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• 2005

We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.

• 한국수소및신에너지학회논문집
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• 제8권4호
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• pp.155-160
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• 1997

Generation of hydrogen and oxygen gas from water is mostly accomplished by electrolysis. In this report, a scheme is presented regarding the gas generation based on plasmolysis. Unlike electrolysis water dissociation by electrical discharge (plasmolysis) requires a high voltage to cause either electron emission or electron capture, and subsequent ionization of involved molecular species. When electrical discharge is initiated between electrodes separated by water-vapor interface, a very large electric field(~100kV/cm) is developed at the tip of the electrode placed in the vapor phase. It is found that the efficiency of plasmolysis depends on the polarity of the electrode placed in the vapor phase. Also presented is the scheme of hydrogen and oxygen generation by such electrical discharge.

• Corrosion Science and Technology
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• 제14권6호
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• pp.325-330
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• 2015

Pipe wall-thinning by flow-accelerated corrosion (FAC) is a significant and costly damage of secondary system piping in nuclear power plants (NPPs). All NPPs have their management programs to ensure pipe integrity from wall-thinning. This study analyzed the pipe wall-thinning caused by changing the amine, which is used for adjusting the water chemistry in the secondary system of NPPs. The pH change was analyzed according to the addition of amine. Then, the wear rate calculated in two different amines was compared at the steam cycle in NPPs. As a result, increasing the pH at operating temperature (Hot pH) can reduce the rate of FAC damage significantly. Wall-thinning is affected by amine characteristics depending on temperature and quality of water.

• Bulletin of the Korean Chemical Society
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• 제1권2호
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• pp.49-54
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• 1980

Solutions of $Ni^{2+}$ and $Cd^{2+}$ were mixed with the solutions of various dibasic organic acids in the presence of cation exchange resin at room temperature. The distribution ratios of the metal ions between resin and solution were measured, using radioactive metal ions as tracer. From the observed variation of the distribution ratios with acid anion concentrations, it was concluded that $Ni^{2+}$ and $Cd^{2+}$ formed one-to-one complexes with succinate, malonate, o-phthalate and tartarate ions in aqueous, 20 % ethanol-water and 20 % acetone-water solutions. The results of the present study indicated that the relative stabilities of the complexes in solution increased generally in the order : $Ni^{2+}$ < $Cd^{2+}$ complexes. Succinate < malonate < o-phthalate < tartarate complexes. Aqueous < mixed solvent systems.

• Bulletin of the Korean Chemical Society
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• 제28권10호
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• pp.1867-1870
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• 2007

• Bulletin of the Korean Chemical Society
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• 제25권6호
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• pp.937-940
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• 2004

• 대한화학회지
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• 제67권2호
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• pp.116-119
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• 2023

• 한국근적외분광분석학회:학술대회논문집
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• 한국근적외분광분석학회 2001년도 NIR-2001
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• pp.1287-1287
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• 2001

The structure of water molecules in the pure liquid state has been subjected to extensive research for several decades. Questions still remain unanswered, however, and no single model has been found capable of explaining all the anomalies of water. In the present study near-infrared spectra of water in the temperature region 6-$80^{\circ}C$ have been analysed by use of principal component analysis (PCA) and two-dimensional correlation spectroscopy in order to study the dynamic behaviour of the water band centred at 1440 nm, which is due to the combination of symmetric and antisymmetric O-H stretching modes. It has been found that the wavelengths 1412 and 1491 nm account for more than 99% of the spectral variation, representing two major water species with weaker and stronger hydrogen bonds, respectively. A third species located at 1438 nm, whose concentration was relatively constant as a function of temperature, is also indicated. A somewhat distorted two-state structural model for water is suggested.