• Journal of Magnetics
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• v.17 no.1
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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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• v.43 no.3
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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.

• Journal of Environmental Science International
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• v.25 no.12
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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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• v.29 no.5
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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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• v.1 no.1
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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.

• Journal of the Korean Chemical Society
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• v.42 no.4
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• pp.383-390
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• 1998

The interaction of phenoxide anion with several cationic surfactant micelles (DTAB, TTAB, CTAB, CDEAB, and CTAC) was studied by UV/Vis spectrophotometric method. The solubilization constants of phenoxide anion into the cationic micellar phase and the critical micelle concentration of these surfactants in the presence of the phenoxide anion could be determined from the absorbance changes. The measured solubilization constants were changed according to the following order: $K_s(CTAC)>K_s(CDEAB)>K_s(CTAB)>K_s(TTAB)>K_s(DTAB).$ Effects of salts(NaCl and NaBr) and n-alcohols(butanol, pentanol, and hexanol) on the solubilization of phenoxide anion by the TTAB system have been also measured and analyzed. There was a great decrease of solubilization constant and CMC with these additives. The standard Gibbs free energy, enthalpy, and entropy changes for the solubilization of phenoxide anion by the TTAB system were calculated from the temperature dependence of $K_s$ values.

• Korean Journal of Materials Research
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• v.5 no.6
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• pp.657-666
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• 1995

Chemical vapor deposition of copper from the Cu(hfac)$_2$, Cu(II) hexafluoroacetylacetonate precursor, has been thermodynamically investigated by the minimization of Gibbs free energy of the system. For the Cu(hfac)$_2$-Ar system, carbon incorporation into the deposited films was observed in all the process conditions, which is presumably inherent from the thermal decomposition of the Cu(hfac)$_2$, precursor. For the Cu(hfac)$_2$-H$_2$system, lower temperatures were required than those of the Cu(hfac)$_2$-Ar system for the depositon of the copper films. Furthermore, we identified that the appearances of the condensed phases were sequentially changed from the codeposits of C(s)+CuF(s) to C(s)+CuF(s)+Cu(s), C(s)+Cu(s), Cu(s), and C(s), when the H$_2$input ratio and th reaction temperature were increased.

• Applied Chemistry for Engineering
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• v.30 no.1
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• pp.54-61
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• 2019

In this study, a magnetic adsorbent was synthesized by growing ferrite nanoparticles substituted with metals (Me = Co, Mn, Ni) on zeolite 4A for the efficient separation of waste adsorbents present in the solution after the adsorption of Cu(II). The metal ferrite grown on the surface of zeolite was prepared by solvothermal synthesis. Characteristics of the magnetic adsorbent were analyzed by X-ray diffractometer (XRD), scanning electron microscopy (SEM) and physical property measurement system (PPMS). The saturation magnetization of the A type zeolite coated with Co-ferrite (CFZC) was the highest at 5 emu/g and the Cu(II) adsorption performance was also excellent. The adsorption results of Cu(II) on CFZC were well fitted by the Langmuir model at 298 K. Also, the adsorption of Cu(II) on CFZC follows a pseudo-second order kinetic. The Gibbs free energy values (${\Delta}G^0$) ranging from -4.63 to -5.21 kJ/mol indicates that the Cu(II) adsorption is spontaneous in the temeprature range between 298 and 313 K.

• Resources Recycling
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• v.28 no.1
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• pp.32-39
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• 2019

The present study investigated hydration of alkali activated slag incorporating sulfate as a form of anhydrite by employing thermodynamic modeling using the Gibbs free energy minimization approach. Various parameters were evaluated in the thermodynamic calculations, such as presence of sulfide, precipitation/dissolution of AFt/AFm phase, and the effect of oxic condition on the predicted reaction. The calculations suggested no significant difference in the void volume and chemical shrinkage, which might influence the performance of the mixtures, in spite of various changes of the parameters. Although the types of hydration products and their amount varied according to the input conditions, their variations were smaller range than that induced by water-to-binder ratio. Moreover, it did not affect the amount of C-(N-)A-S-H which was the most important hydration product.

• Applied Chemistry for Engineering
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• v.34 no.3
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• pp.279-284
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• 2023

Isothermal titration calorimetry (ITC) is a useful technique to obtain thermodynamic binding properties such as enthalpy, Gibbs free energy, entropy, and stoichiometry of the chelation reaction. A single independent binding site model was used to evaluate the thermodynamic binding properties in BaCl₂ and ethylenediaminetetraacetic acid (EDTA) in Trince and HEPES buffers. ITC enables us to elucidate the binding mechanism and find an optimal chelation condition for BaCl₂ and EDTA in the pH range of 7~11. Chelation of BaCl₂ and EDTA is a spontaneous endothermic reaction. As pH increased, entropic contributions dominated. The optimal pH range is narrow around pH 9.0, where 1:1 binding between BaCl₂ and EDTA occurs.