• Journal of the Korean Ceramic Society
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• v.32 no.3
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• pp.394-402
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• 1995

Electrical conductivity and thermoelectric power of the ferrous ferrite system of (Mg0.29-yMnyFe0.71)3-$\delta$O4 have been measured as function of the thermodynamic variables, cationic composition(y), temperature(T) and oxygen partial pressure(Po2) under thermodynamic equilibrium conditions at elevated temperatures. On the basis of the electrical properties-phase stability correlation, the stability regions of the ferrite spinel and its neighboring phases have been subsequently located in the log Po2 vs. y and log Po2 vs. 1/T planes in the ranges of 0 y 0.29, 1100 T/$^{\circ}C$ 1400 and 10-14 Po2/atm 1. The stability region, Δlog Po2(y, 1/T), of the ferrite spinel single phase widens with increasing Mn-content(y) and the boundaries of each region are linear against 1/T with negative slopes.

• Proceedings of the Membrane Society of Korea Conference
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• 1995.04a
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• pp.26-27
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• 1995

Most of synthetic polymeric membranes used in ultrafiltration, reverse osmosis and microfiltration processes are prepared by phase inversion(or phase separation) technique. In this technique, a homogeneous polymer solution is cast into thin film or hollow fiber shape and then immersed into a nonsolvent coagulant bath. The exchange of solvent and nonsolvent across the interface between casting solution and coagu!ant can make the casting solution phase-separate and form a membrane with a symmetric or asymmetric structure. Because of importance of this technique in membrane field, many investigations have been dedicated to elucidate the mechanism of membrane formation by phase inversion technique.[1-10] These investigation have suggested that the structure formation and permeation properties of phase inversion membrane depend on the variables such as the nature and content of casting solution and coagulant, temperature of casting solution and coagulant, and the diffusional exchange rate of solvent and nonsolvent etc. which can be related to the thermodynamic and kinetic properties of the casting system. The variables such as the nature and content of casting solution can also be the important factor affecting the structure formation and permeation property of the phase inversion membrane.

• Economic and Environmental Geology
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• v.48 no.2
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• pp.131-145
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• 2015

Thermodynamic prediction of weathering products from primary aquifer minerals around underground disposal sites was investigated. The distribution of solubility quotients for kaolinite-smectite reactions showed the trend of reaching at equilibrium with Ca-, Mg-, and Na-smectite for deep groundwaters in granitic aquifers. The values of $10^{-14.56}$, $10^{-15.73}$, and $10^{-7.76}$ were proposed as equilibrium constants between kaolinite and Ca-, Mg-, and Na-smectite end members, respectively. On stability diagrams, most of deep groundwaters were located at equilibrium boundaries between stability fields of kaolinite and smectites or on stability fields of smectites and illite. Shallow groundwaters in basic rock aquifer were plotted at the same stability areas of deep granitic groundwaters on stability diagrams. The results indicated that the primiary mineralogical composition may be important to predict weathering products in deep aquifers.

• Journal of the Korean Ceramic Society
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• v.48 no.3
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• pp.236-240
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• 2011

In order to deposit a homogeneous and uniform ${\beta}$-SiC films by chemical vapor deposition, we demonstrated the phase stability of ${\beta}$-SiC over graphite and silicon via computational thermodynamic calculation considering pressure, temperature and gas composition as variables. The ${\beta}$-SiC predominant region over other solid phases like carbon and silicon was changed gradually and consistently with temperature and pressure. Practically these maps provide necessary conditions for homogeneous ${\beta}$-SiC deposition of single phase. With the thermodynamic analyses, the CVD apparatus for uniform coating was modeled and simulated with computational fluid dynamics to obtain temperature and flow distribution in the CVD chamber. It gave an inspiration for the uniform temperature distribution and low local flow velocity over the deposition chamber. These calculation and model simulation could provide milestones for improving the thickness uniformity and phase homogeneity.

• Korean Journal of Metals and Materials
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• v.50 no.8
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• pp.569-573
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• 2012

In order to understand the difference in SiC deposition between the $CH_3SiCl_3-H_2$ and $C_3H_8-SiCl_4-H_2$ systems, we calculate the phase stability among ${\beta}$-SiC, graphite and silicon. We constructed the phase-diagram of ${\beta}$-SiC over graphite and silicon via computational thermodynamic calculation considering pressure (P), temperature (T) and gas composition (C) as variables. Both P-T-C diagrams showed a very steep phase boundary between the SiC+C and SiC region perpendicular to the H/Si axis, and also showed an SiC+Si region with a H/Si value of up to 6700 in the $C_3H_8-SiCl_4-H_2$, and 5000 in the $CH_3SiCl_3-H_2$ system. This difference in phase boundaries is explained by the ratio of Cl to Si, which is 4 for the $C_3H_8-SiCl_4-H_2$ system and 3 for the $C_3H_8-SiCl_4-H_2$ system. Because the C/Si ratio is fixed at 1 in the $CH_3SiCl_3-H_2$ system while it can be variable in the $C_3H_8-SiCl_4-H_2$ system, the functionally graded material is applicable for better mechanical bonding during SiC coating on graphite substrate in the $C_3H_8-SiCl_4-H_2$ system.

• Corrosion Science and Technology
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• v.12 no.3
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• pp.132-141
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• 2013

This work is concerning a methodology of Ni-base superalloy development for a very high temperature gas-cooled reactor(VHTR) using design of experiments(DOE) and thermodynamic calculations. Total 32 sets of the Ni-base superalloys with various chemical compositions were formulated based on a fractional factorial design of DOE, and the thermodynamic stability of topologically close-packed(TCP) phases of those alloys was calculated by using the THERMO-CALC software. From the statistical evaluation of the effect of the chemical composition on the formation of TCP phase up to a temperature of 950 oC, which should be suppressed for prolonged service life when it used as the structural components of VHTR, 16 sets were selected for further calculation of the mechanical properties. Considering the yield and ultimate tensile strengths of the selected alloys estimated by using the JMATPRO software, the optimized chemical composition of the alloys for VHTR application, especially intermediate heat exchanger, was proposed for a succeeding experimental study.

• Corrosion Science and Technology
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• v.3 no.5
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• pp.198-208
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• 2004

Although there has been no general agreement on the mechanism of primary water stress corrosion cracking (PWSCC) as one of major degradation modes of Ni-base alloys in pressurized water reactors (PWR's), common postulation derived from previous studies is that the damage to the alloy substrate can be related to mass transport characteristics and/or repair properties of overlaid oxide film. Recently, it was shown that the oxide film structure and PWSCC initiation time as well as crack growth rate were systematically varied as a function of dissolved hydrogen concentration in high temperature water, supporting the postulation. In order to understand how the oxide film composition can vary with water chemistry, this study was conducted to characterize oxide films on Alloy 600 by an in-situ Raman spectroscopy. Based on both experimental and thermodynamic prediction results, Ni/NiO thermodynamic equilibrium condition was defined as a function of electrochemical potential and temperature. The results agree well with Attanasio et al.'s data by contact electrical resistance measurements. The anomalously high PWSCC growth rate consistently observed in the vicinity of Ni/NiO equilibrium is then attributed to weak thermodynamic stability of NiO. Redox-induced phase transition between Ni metal and NiO may undermine the integrity of NiO and enhance presumably the percolation of oxidizing environment through the oxide film, especially along grain boundaries. The redox-induced grain boundary oxide degradation mechanism has been postulated and will be tested by using the in-situ Raman facility.

• 한국신재생에너지학회:학술대회논문집
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• 2011.05a
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• pp.150.1-150.1
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• 2011

Structure-II hydrate has been highlighted due to its higher gas storage capacity and favorable thermodynamic conditions. In this study, we introduce a new structure-II hydrate former, tert-butyl hydroperoxide (TBHP) and confirm the structural characteristics through High-Resolution Powder Diffraction (HRPD), $^{13}C$ solide-state NMR and Ramanspectroscopy. Here,we also investigated the thermodynamic stability of binary(TBHP+gaseous) clathrate hydrates. The experimental data were generated using an isochoric pressure-search method. The dissociation data for (TBHP +gaseous) clathrate hydrates are compared with the other hydrocarbon hydrate and pure gaseous hydrate.

• Journal of the Korean Society of Fisheries and Ocean Technology
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• v.32 no.4
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• pp.411-420
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• 1996

The structure of the scale formed on the surface of Fe - Cr - X alloys exposed to 1143K high sulfidation($Ps_2$ = 1.11$\times$$10^-7$ atm, $Po_2$ = 3.11$\times$$10^-20$ atm) or sulfidation/oxidation(($Ps_2$= 1.06$\times$$10^-7$ atm, ($Po_2$ = 3.11$\times$$10^-18$ atm) environment has been observed and analysed using XRD, SEM/EDS. To investigate the possibility of protective film formed on the surface of the alloys, Aluminium, Nickel were selected as alloying elements. Thermodynamic phase stability diagram was used to predict the reaction path of scale formed on Fe - Cr - X alloys. Parabolic rate constant($K_p$) value with 6wt% Al in Fe - 25Cr alloy decreased significantly compared with the Fe - 25Cr alloy without 6wt% Al. Since thin layer of defect free sulfide film, (Al, Cr)Sx, was formed at the alloy/scale interface. Fe - rich sulfide scale at outer layer and Cr - rich sulfide scale containing porosity at inner layer of Fe - 25Cr alloy have been observed. The reaction path for these scales could be predicted by the thermodynamic stability diagram.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.151-155
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• 2015

The molecular interactions between the nucleic acid bases and water molecules are important in organism. Despite Adenine-Thymine Hoogsteen base pair and Guanine-Cytosine Watson-Crick base pair have been demonstrated to be most stable in a gas phase, the effect of water on the stability of these base pairs remains elusive. Here we report the structural and thermodynamic characteristics on possible Adenine-Thymine and Guanine-Cytosine base pairs in a gas phase as well as in an aqueous phase by using quantum mechanical method and statistical mechanical calculations. First, we optimized the direct base-pair interaction energies of four Adenine-Thymine base pairs (Hoogsteen base pair, reverse Hoogsteen base pair, Watson-Crick base pair, and reverse Watson-Crick base pair) and three Guanine-Cytosine base pairs (GC1 base pair, GC2 base pair, and Watson Crick base pair) in a gas phase at the $B3LYP/6-31+G^{**}$ level. Then, the effect of solvent was quantified by the electronic reorganization energy and the solvation free energy by statistical mechanical calculations. Thereby, we discuss the effect of water on the stability of Adenine-Thymine and Guanine-Cytosine base pairs, and argue why Adenine-Thymine Watson-Crick base pair and Guanine-Cytosine Watson-Crick base pair are most stable in an aqueous environment.