• Journal of Magnetics
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• 제17권1호
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• pp.1-5
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• 2012

The coercivity of a single 27 nm-spherical barium ferrite (S-BaFe) particle was simulated using three models: 1) Gibbs free energy (GFE), 2) Landau-Lifshitz-Gilbert (LLG), and 3) Stoner-Wohlfarth (S-W). Spherically and hexagonally shaped particles were used in the GFE and LLG simulations to investigate coercivity with the different shape anisotropies. The effect of shape was not included in the S-W model. It was found that the models using a spherical shape resulted in a coercivity higher than the models using the hexagonal shape with both shapes having the same diameter. The coercivity estimated with the S-W model was approximately the same as that for the spherical-shape models, which indicates that spherical shape has no significant effect on the particle's coercivity at nanoscale.

• BMB Reports
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• 제43권3호
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• pp.176-181
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• 2010

The primary sigma factor ($\sigma^{A}$) of Staphylococcus aureus, a potential drug target, was little investigated at the structural level. Using an N-terminal histidine-tagged $\sigma^{A}$ (His-$\sigma^{A}$), here we have demonstrated that it exits as a monomer in solution, possesses multiple domains, harbors primarily $\alpha$-helix and efficiently binds to a S. aureus promoter DNA in the presence of core RNA polymerase. While both N- and C-terminal ends of His-$\sigma^{A}$ are flexible in nature, two Trp residues in its DNA binding region are buried. Upon increasing the incubation temperature from 25$^{\circ}$ to 40$^{\circ}C$, $\sim$60% of the input His-$\sigma^{A}$ was cleaved by thermolysin. Aggregation of His-$\sigma^{A}$ was also initiated rapidly at 45$^{\circ}C$. From the equilibrium unfolding experiment, the Gibbs free energy of stabilization of His-$\sigma^{A}$ was estimated to be +0.70 kcal $mol^{-1}$. The data together suggest that primary sigma factor of S. aureus is an unstable protein. Core RNA polymerase however stabilized $\sigma^{A}$ appreciably.

• 한국환경과학회지
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• 제25권12호
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• pp.1613-1622
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• 2016

Zeolite (FZ), prepared from fly ash, was immobilized with polyacrylonitrile (PAN) to fabricate PAN/FZ beads. The prepared PAN/FZ beads were characterized by scanning electron microscopy, thermogravimetric analysis, and Fourier transform infrared spectroscopy. The optimum ratio to prepare PAN/FZ beads was 0.3 g of PAN to 0.3 g of FZ. The diameter of the prepared PAN/FZ beads was about 3 mm. Sr and Cu ion adsorption experiments were conducted with PAN/FZ beads. A pseudo-second-order model fit the kinetic data for Sr and Cu ion adsorption by PAN/FZ beads well. The equilibrium data fitted well with the Langmuir isotherm model, and the maximum adsorption capacities were 96.5 mg/g and 74.6 mg/g for the Sr and Cu ions, respectively. Additionally, the values of thermodynamic parameters such as Gibbs free energy (${\Delta}G^o$), enthalpy (${\Delta}H^o$) and entropy (${\Delta}S^o$) were determined. The positive values of ${\Delta}H^o$ revealed the endothermic nature of the adsorption process and the negative values of ${\Delta}G^o$ were indicative of the spontaneity of the adsorption process.

• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.953-958
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• 2008

A novel anthraquinone diamino-bridged bis($\beta$ -cyclodextrin) 2 was synthesized. The inclusion complexation behaviors of the native $\beta$ -cyclodextrin 1 and the novel bis($\beta$ -cyclodextrin) 2 with guests, such as acridine red (AR), neutral red (NR), ammonium 8-anilino-1-naphthalenesulfonate (ANS), sodium 2-(p-toluidinyl) naphthalenesulfonate (TNS) and rhodamine B (RhB) were investigation by fluorescence, circular dichroism and 2D NMR spectroscopy. The spectral titrations were performed in phosphate buffer (pH 7.20) at 25 ${^{\circ}C}$ to give the complex stability constants (Ks) and Gibbs free energy changes (−${\Delta}G^0$) for the stoichiometric 1:1 inclusion complexation of host 1 and 2 with guests. The results indicated that the novel bis($\beta$ -cyclodextrin) 2 greatly enhanced the original binding affinity of the native $\beta$ -cyclodextrin 1. Typically, bis($\beta$ -cyclodextrin) 2 showed the highest binding constant towards ANS up to 34.8 times higher than that of 1. The 2D NMR spectra of bis($\beta$ -cyclodextrin) 2 with RhB and TNS were performed to confirm the binding mode. The increased binding affinity and molecular selectivity of guests by bis($\beta$ -cyclodextrin) 2 were discussed from the viewpoint of the size/shape-fit concept and multipoint recognition mechanism.

• Journal of Nuclear Fuel Cycle and Waste Technology
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• 제1권1호
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• pp.65-73
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• 2013

Temperature-dependent hydrolysis behaviors of aqueous U(VI) species were investigated with time-resolved laser fluorescence spectroscopy (TRLFS) in the temperature range from 15 to $75^{\circ}C$. The formation of four different U(VI) hydrolysis species was measured at pHs from 1 to 7. The predominant presence of $UO{_2}^{2+}$, $(UO_2)_2(OH){_2}^{2+}$, $(UO_2)_3(OH){_5}^+$, and $(UO_2)_3(OH){_7}^-$ species were identified based on the spectroscopic properties such as fluorescence wavelengths and fluorescence lifetimes. With an increasing temperature, a remarkable decrement in the fluorescence lifetime for all U(VI) hydrolysis species was observed, representing the dynamic quenching behavior. Furthermore, the increase in the fluorescence intensity of the further hydrolyzed U(VI) species was clearly observed at an elevated temperature, showing stronger hydrolysis reactions with increasing temperatures. The formation constants of the U(VI) hydrolysis species were calculated to be $log\;K{^0}_{2,2}=-4.0{\pm}0.6$ for $(UO_2)_2(OH){_2}^{2+}$, $log\;K{^0}_{3,5}=-15.0{\pm}0.3$ for $(UO_2)_3(OH){_5}^+$, and $log\;K{^0}_{3,7}=-27.7{\pm}0.7$ for $(UO_2)_3(OH){_7}^-$ at $25^{\circ}C$ and I = 0 M. The specific ion interaction theory (SIT) was applied for the extrapolation of the formation constants to infinitely diluted solution. The results of temperature-dependent hydrolysis behavior in terms of the U(VI) fluorescence were compared and validated with those obtained using computational methods (DQUANT and constant enthalpy equation). Both results matched well with each other. The reaction enthalpies and entropies that are vital for the computational methods were determined by a combination of the van't Hoff equation and the Gibbs free energy equation. The temperature-dependent hydrolysis reaction of the U(VI) species indicates the transition of a major U(VI) species by means of geothermal gradient and decay heat from the radioactive isotopes, representing the necessity of deeper consideration in the safety assessment of geologic repository.

• 대한화학회지
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• 제42권4호
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• pp.383-390
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• 1998

몇 가지 양이온 계면활성제(DTAB, TTAB, CTAB, CDEAB 및 CTAC)의 마이셀과 Phenoxide 음이온과의 상호작용을 연구하기 위하여 UV/Vis분광광도법을 이용하였다. Phenoxide 음이온의 용액에 양이온 게면활성제를 녹였을 때 일어나는 흡광도의 변화로부터 Phenoxide 음이온의 가용화상수($K_s$)와 양이온 계면활성제의 임계마이셀농도(CMC)값을 함께 측정하였다. 각 양이온 계면활성제의 수용액에서 Phenoxide 음이온의 가용화상수값($K_s$)은 다음의 순서로 변하였다: $K_s(CTAC)>K_s(CDEAB)>K_s(CTAB)>K_s(TTAB)>K_s(DTAB).$ 또한 Phenoxide 음이온의 가용화에 미치는 염(NaCl 및 NaBr)과 n-알코올(부탄올, 펜탄올 및 헥산올)의 효과에 대하여 조사하였으며, 그 결과 염과 n-알코올의 첨가로 Ks와 CMC값은 크게 감소하는 경향을 보였다. 그리고 온도에 다른 Ks값의 변화로부터 Phenoxide 음이온의 가용화에 대한 표준자유에너지, 엔탈피, 및 엔트로피의 변화를 계산하고 분석하였다.

• 한국재료학회지
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• 제5권6호
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• pp.657-666
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• 1995

Cu(hfac)$_2$,(Cu(II) hexafluoroacetylacetonate)를 프리커서로 하는 구리 화학증착에 대해 자유에너지 최소화법으로 열역학적 평형조성 계산을 수행하였다. Cu(hfac)$_2$-Ar계의 경우Cu(hfac)$_2$ 프리커서 자체의 열분해로부터 모든 공정조건에서 증착박막내로의 탄소 출입이 관찰되었다. Cu(hfac)$_2$-H$_2$,계에서는 Cu(hfac)$_2$-Ar계보다 낮은 온도에서 구리박막이 증착되며, H$_2$입력비 및 반응온도의 증가에 따라 응축상의 석출형태는 C(s)+CuF(s)로부터 C(s)+CuF(s)+Cu(s), C(s)+Cu(s), Cu(s), C(s)의 순으로 변화되는 것으로 나타났다.

• 공업화학
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• 제30권1호
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• pp.54-61
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• 2019

본 연구에서는 Cu(II)의 흡착처리 후, 용액 내 함유된 폐흡착제의 효율적인 분리를 위하여 제올라이트(zeolite 4A)의 표면에 금속(Me = Co, Mn, Ni)이 치환된 페라이트 나노 입자를 성장시킨 자성흡착제를 합성하였다. 제올라이트 표면의 금속 페라이트는 용매열 합성법으로 제조되었으며, 자성흡착제의 특성은 XRD (X-ray diffractometer), SEM (scanning electron microscopy) 및 PPMS (physical property measurement system)로 분석하였다. Co-ferrite가 코팅된 제올라이트 복합체(CFZC)의 포화자화율이 5 emu/g으로 가장 높았으며, Cu(II)의 흡착 성능도 우수하였다. CFZC에 의한 Cu(II)의 흡착결과 값들은 298 K에서 Langmuir식에 잘 적용되었다. 그리고 Cu(II)의 흡착공정은 유사 2차 속도식에 부합하였다. 자유에너지 변화값(${\Delta}G^0=-4.63{\sim}-5.21kJ/mol$)은 Cu(II)의 흡착이 298~313 K 범위에서 자발적임을 나타내었다.

• 자원리싸이클링
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• 제28권1호
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• pp.32-39
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• 2019

본 연구에서는 석고의 형태로 황산염이 혼입된 알칼리 활성 슬래그의 수화반응에 대해, 깁스 최소화 에너지 개념을 이용한 반응계산 결과가 계산 조건에 따라 어떻게 달라지는지에 대해 확인하였다. 계산을 위한 변수로는 황화물의 고려 여부, AFt/AFm 상의 생성가능성 여부, 대기 중 산소의 반응기여 여부 등을 검토하였다. 계산결과, 실제 위의 다양한 조건의 변화에도 불구하고 공극량, 화학수축과 같이 이후 배합의 성능에 영향을 미칠 수 있을 만한 값 들은 크게 차이가 발생하지 않았는데, 이 변수들에 의한 변화폭은 물결합재비에 의한 변화폭에 비해 월등히 작은 값이었다. 생성되는 물질들의 종류 및 양은 일부 초기조건 설정에 따라 변화할 수 있으나, 가장 주요한 수화물인 C-(N-)A-S-H의 생성량에는 별다른 영향을 미치지 않았다.

• 공업화학
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• 제34권3호
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• pp.279-284
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• 2023

등온 적정 열량계는 리간드-수용체 사이의 킬레이션 결합 반응의 엔탈피, 깁스에너지, 엔트로피, 화학양론 등 포함한 모든 열역학적 정보를 측정하는데 유용한 기술이다. 단일독립결합모델을 이용하여 Tricine과 HEPES 완충용엑에서의 BaCl₂ 와 ethylenediaminetetraacetic acid (EDTA)의 킬레이션 결합에서의 열역학적 정보를 획득하였다. 등온 적정 열량계를 이용하여 pH 7~11 영역에서의 킬레이션 결합의 메커니즘과 최적의 결합 조건을 확인하였다. BaCl₂와 EDTA의 결합은 자발적인 발열반응이며 pH가 증가할수록 엔트로피적 영향이 높아진다. 1:1로 결합하는 pH 영역은 pH 9.0 근처에서 매우 좁은 영역에서 나타난다.