• Bulletin of the Korean Chemical Society
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• 제17권2호
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• pp.131-138
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• 1996

The conformational transition of oligopeptide multimer,-(HPPHPPP)n-, is studied (H:hydrophobic amino acid, P:hydrophilic amino acid). The helix/coil transitions are detected in the multimer. The transition depends on the number of amino acid in the sequence, the concentration of the oligopeptide, and temperature which affects helix stability constant (${\xi}$) and hydrophobic interaction parameter (wj). In the thermodynamic equilibrium system jA${\rightarrow}$Aj (where A stands for oligopeptide monomer), Skolnick et al., explained helix/coil transition of dimer by the matrix method using Zimm-Bragg parameters ${\xi}$ and $\sigma$ (helix initiation constant). But the matrix method do not fully explain dangling H-bond effects which are important in oligopeptide systems. In this study we propose a general theory of conformational transitions of oligopeptides in which dimer, trimer, or higher multimer coexists. The partition of trimer is derived by using zipper model which account for dangling H-bond effects. The transitions of multimers which have cross-linked S-S bonds or long chains do not occur, because they keep always helical structures. The transitions due to the concentration of the oligopeptides are steeper than those due to the chain length or temperature.

• 한국세라믹학회지
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• 제48권3호
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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.

• 대한화학회지
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• 제37권4호
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• pp.442-447
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• 1993

수용액 내에서 란탄(Ⅲ)-benzoylformate 착물 형성 반응의 열역학적 파라메타들(${\Delta}$G, ${\Delta}$H 및 ${\Delta}$S)을 pH 및 엔탈피 적정 방법을 사용하여 이온세기 $0.1M NaClO_4$, 25$^{\circ}C$ 조건하에서 구하였다. 란탄-benzoylformate 착물의 안정도 상수(1:1) 값으로부터 benzoylformate가 두자리 리간드로 작용함을 알 수 있었다. 열역학적 실험 결과는 카르복실기와 함께 케톤기 산소원자가 결합에 참여하여 킬레이트를형성하는 것으로 판단되었으며, 이는 benzoylformate 리간드 내에 존재하는 벤젠고리의 공액 효과에 의해 케톤기의 산소원자의 전하량이 증가된 결과로 해석되었다. 착물의 안정도는 엔트로피 효과 뿐 아니라, 금속-산소결합 형성에 따른 엔탈피 효과에도 기인하였다.

• Corrosion Science and Technology
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• 제3권5호
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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.

• 대한방사성의약품학회지
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• 제5권2호
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• pp.129-134
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• 2019

Over a few decades, copper radioisotopes and their chelation chemistry for radiopharmaceuticals have played crucial role in the radiopharmaceutical science area. A variety of chelators have been required for their stable targeting ability in physiological conditions. For radiolabeling with copper-64 into biomolecules, thermodynamic stability, kinetic inertness, pH stability, and redox stability should be considered. In this regard, many researchers have attempted to develop the chelators that can bind with copper more tightly, rapidly and stably for copper radiolabeling. This review discusses the chemistry of copper, its suitable chelators and characteristics, while elucidating the evaluations of each chelator for radiolabeling.

• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.798-804
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• 2014

We present calculations for diglycine - $(H_2O)_n$ (n = 0-3) to examine the effects of microsolvating water on the relative stability of the zwitterionic vs. canonical forms of the dipeptide. We calculate the structures, energies and Gibbs free energies of the conformers at wB97XD/6-311++G** and MP2/aug-cc-pvdz levels of theory level of theory. We predict that microsolvation by up to three water molecules does not give thermodynamic stability of the zwitterion relative to the canonical forms. Our calculations also suggest that zwitterionic diglycine - $(H_2O)_3$ is not stable kinetically in low temperature gas phase environment.

• 유체기계공업학회:학술대회논문집
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• 유체기계공업학회 2004년도 유체기계 연구개발 발표회 논문집
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• pp.109-115
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• 2004

The micro turbo generator is new portable power source based on the Brayton cycle, which consists of a compressor, a turbine, a generator, and a combustion chamber. In this paper, the thermodynamic analysis was performed to find the required condition for hundreds watts power in the micro turbo generator, and also the rotordynamic stability was predicted using the numerical analysis of air foil bearings which support the micro turbo generator. By experimental works, the rotordynamic stability of the micro turbo generator with foil bearings was verified. While various transient dynamic situation, the micro turbo generator had stable performances. From the result, it was demonstrated that air foil bearings could be adapted to the micro turbo generator as a excellent lubrication element.

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1911-1916
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• 2004

The conformational preference of tetrahomodioxacalix[4]arenes with three different para substituents on the phenolic ring has been investigated by using ab initio molecular orbital theory (RHF/6-31$G^{\ast}$) and density functional theory (B3LYP/6-31$G^{\ast}$). The stability order is predicted to be cone > C-1,2-alternate > partial cone > 1,3-alternate > COC-1,2-alternate. The distorted cone conformation is found to be most stable in a gas phase and the calculated results are in agreement with the reported $^1$H NMR and X-ray experimental observations. The substitution of methylene with dimethyleneoxa bridges increases the size of the annulus of the molecule, its conformational mobility, and the number of hydrogen bonding patterns. The thermodynamic stability and the conformational characteristics of tetrahomodioxacalix[4]arenes are discussed in regards of the number of phenolic hydrogen bonding patterns and the polarity of a molecule. The substituent effects on the para position of the phenolic ring are also introduced.

• 한국세라믹학회지
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• 제54권6호
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• pp.484-491
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• 2017

Chalcogenide glasses have been investigated in their thermodynamic, structural, and optical properties for application in various opto-electronic devices. In this study, the $Sb_{20}Se_{80-x}Ge_x$ with x = 10, 15, 20, and 25 were selected to investigate the glass stability according to germanium ratios. The thermal, structural, and optical properties of these glasses were measured by differential scanning calorimetry (DSC), X-ray diffraction (XRD), and UV-Vis-IR Spectrophotometry, respectively. The DSC results revealed that $Ge_{20}Sb_{20}Se_{60}$ composition showing the best glass stability theoretically results due to a lower glass transition activation energy of 230 kJ/mol and higher crystallization activation energy of 260 kJ/mol. The structural and optical analyses of annealed thin films were carried out. The XRD analysis reveals obvious results associated with glass stabilities. The values of slope U, derived from optical analysis, offered information on the atomic and electronic configuration in Urbach tails, associated with the glass stability.

• 한국항공우주학회지
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• 제32권10호
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• pp.93-101
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• 2004

액체 로켓엔진에서 발생하는 고주파 연소 불안정성을 예측하기 위해 선형 안정한계를 계산하는 방법을 연구하였다. 기존의 선형이론에 근거하여 유도된 선형 안정한계를 나타내는 안정한계 식을 채택하였으며, 그 식을 구성하는 각각의 항을 정량적으로 평가하는 방안들이 제시되었다. 안정한계 계산에 필요한 열-화학 물성치와 유동 변수를 열역학적 평형계산과 CFD 해석 및 실험 결과로부터 평가하는 구체적 절차들을 상세히 제시하였다. 실제 로켓엔진으로서 시험 데이터가 확보되어 있는 KSR-III 로켓엔진에 대해서 제시한 방법을 적용하여 안정한계 곡선을 구하였다. 계산결과는, 해당 엔진에 대해 정량적으로 타당한 안정한계 곡선을 보여주었다. 이를 토대로 해당 엔진의 안정성 특성을 분석하였다. 본 연구에서 제시된 선형 안정한계 계산 방법은 진정한 예측의 1차적 근사로서 활용할 만한 가치가 있으며, 엔진 개발 초기에 근사적으로 안정성 경향을 분석하기에 유용할 것이다.