• Resources Recycling
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• v.27 no.2
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• pp.63-67
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• 2018

Gibbs free energy is a measure of relative stability among substances. Since the nature of the ions in aqueous solution is diverse, their thermodynamic data at extensive experimental conditions is scarce. In this work, the calculation procedure was introduced to obtain the absolute and conventional standard molar enthalpies and entropies of hydration of ions from the standard enthalpies and entropies of formation of hydrated ions. The application of correspondence principle to estimate thermodynamic data at high temperature was explained.

• Journal of the Korean Chemical Society
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• v.57 no.6
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• pp.684-690
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• 2013

Since a glycerol molecule has three active sites, two ${\alpha}$ and one ${\beta}$ hydroxyl groups; it undergoes condensation by releasing water molecules to produce linear, nonlinear and heterocyclic oligomers. The Gibbs free energy (G), enthalpy (H) and internal energy (E) of 7 diglycerol, 15 triglycerol and 23 tetraglycerol isomers were calculated at B3LYP level of theory using 6-311++G(d, p) basis set, in both gas and aqueous phases. Linear oligomers, ${\alpha}{\alpha}$-diglycerol, ${\alpha}{\alpha}$, ${\alpha}{\alpha}$-triglycerol and ${\alpha}{\alpha}$, ${\alpha}{\alpha}$, ${\alpha}{\alpha}$-tetraglycerol, were found to be the most stable oligomers in aqueous phase. It was found that the stability of cyclic oligomers decreases as the size of their rings increases. Cyclic oligomers are produced by dehydration of the acyclic ones which is an endothermic reaction while its ${\Delta}G$ is negative. The dehydration reaction is less endothermic in aqueous phase.

• BMB Reports
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• v.40 no.2
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• pp.205-211
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• 2007

The stability curve - a plot of the Gibbs free energy of unfolding versus temperature - is calculated for bovine erythrocyte carbonic anhydrase in 150 mM sodium phosphate (pH = 7.0) from a combination of reversible differential scanning calorimetry measurements and isothermal guanidine hydrochloride titrations. The enzyme possesses two stable folded conformers with the conformational transition occurring at ~30$^{\circ}C$. The methodology yields a stability curve for the complete unfolding of the enzyme below this temperature but only the partial unfolding, to the molten globule state, above it. The transition state thermodynamics for the low- to physiological-temperature conformational change are calculated from slow-scan-rate differential scanning calorimetry measurements where it is found that the free energy barrier for the conversion is 90 kJ/mole and the transition state possesses a substantial unfolding quality. The data therefore suggest that the x-ray structure may differ considerably from the physiological structure and that the two conformers are not readily interconverted.

• Bulletin of the Korean Chemical Society
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• v.32 no.9
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• pp.3233-3238
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• 2011

The fluorescence of norfloxacin was quenched by various nucleotides. The ratio of the fluorescence intensities in the absence and presence of nucleotide was linearly dependent on nucleotide concentration, suggesting that quenching occurred through the formation of nonfluorescent norfloxacin-nucleotide complexes. The gradient of the linear relationship represented the equilibrium constant of complex formation; it decreased with increasing temperature. The slopes of van't Hoff plots constructed from the temperature-dependent equilibrium constants were positive in all cases, indicating that complex formation was energetically favorable - i.e., exothermic, with negative Gibb's free energy. The equilibrium constant increased when triphosphate was used instead of monophosphate. It also increased when the oxygen at the $C'_2$ position of the nucleotide was removed. Both enhancements were due to entropic effects: entropy decreased when complexes with AMP or GMP formed, while it increased when norfloxacin complexed with ATP, GTP, dAMP and dGMP.

• Transactions on Electrical and Electronic Materials
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• v.17 no.6
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• pp.335-340
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• 2016

The vibrational energy is prevalent in the natural environment, which is studied by energy researchers as a new energy resource in recent years. Vibration generation utilizes electromagnetic induction technology, piezoelectric technology and certain characteristics of smart materials to convert mechanical energy into electrical energy. In this paper, a new method of using MSMA (magnetic shape memory alloy) to generate electricity is proposed and the principle of generating electricity is demonstrated. Martensitic variants and magnetic domain characteristics of MSMA are analyzed. Combining with Gibbs free energy function thermal theory, the mathematics model of MSMA vibration generator is established. The basic structure of MSMA vibration generator is designed and simulation is done to analyze that the effects of generator output voltage when the input amplitude and frequency of vibration stress change. The simulation experiments verify the feasibility of using MSMA to make the micro vibration generators and the correctness of the mathematical model, which lays a good foundation for the further research and application of MSMA vibration generator.

• Bulletin of the Korean Chemical Society
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• v.32 no.6
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• pp.1985-1992
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• 2011

The stable conformers of glycine and the inter-conversions between them were studied theoretically at various levels of theory, B3LYP, MP2, CCSD and CCSD(T), in the gas phase and in aqueous solution. In aqueous solution, the structures examined by use of the conductor-like polarizable continuum model (CPCM) with various cavity models, UA0, UAHF, UAKS, UFF, BONDI and PAULING, and by use of a discrete/continuum solvation model with eight water clusters. The Gibbs free energy differences between the neutral (NE) and zwitterionic conformers (ZW), ${\Delta}G_{Z-N}[=G_{ZW}-G_{NE}]$, in aqueous solution were well reproduced by using the BONDI and PAULING cavity models. However the ${\Delta}G_{Z-N}$ values were underestimated in other cavity models, although the ZW conformers existed as stable species in aqueous solution. In the studies of a discrete/continuum solvation model with eight water clusters, gas phase results are still insufficient to reproduce the experimental findings. However the ${\Delta}G_{Z-N}$ values calculated by use of CPCM method in aqueous solution agreed well with the experimental ones.

• Korean Chemical Engineering Research
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• v.55 no.4
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• pp.514-519
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• 2017

Adsorption characteristics of acid green 27 dye using activated carbon were investigated as function of adsorbent dose, pH, initial concentration, contact time and temperature. Freundlich isotherm explained adsorption of acid green 27 dye very well and Freundlich separation factors (1/n=0.293~0.387) were found that this process could be employed as effective treatment method. Kinetic studies showed that the kinetic data were well described by the pseudo second-order kinetic model. Pseudo second rate constant ($k_2$) decreased with the increase in initial acid green 27 concentration. Activation energy (10.457 kJ/mol) and enthalpy (79.946 kJ/mol) indicated that adsorption process was physisorption and endothermic. Since Gibbs free energy decreased with increasing temperature, spontaneity of adsorption reaction increased with increasing temperature in the temperature range of 298 K~318 K.

• Textile Coloration and Finishing
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• v.14 no.4
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• pp.214-222
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• 2002

In order to give a silk-like touch to PET fabrics, the PET fabrics were treated with NaOH alkaline solution in various conditions. In alkaline treatment, the liquor flow type pilot weight reduction apparatus with magnetostrictive ultrasonic transducer was used for the study. The weight loss of PET fabrics hydrolyzed in 4% and 6% NaOH solution, at $95^\circ{C}$ and $99^\circ{C}$ for 60min. with ultrasonic application showed 3.7~4.6% higher than that of treated fabric without ultrasonic application. From the difference of specific weight loss, the treatment condition of the maximum of hydrolyzation effect appeared at $95^\circ{C}$ in $4^\circ{C}$ and at $90^\circ{C}$ in 6% NaOH solution, respectively. During the alkali hydrolysis of PET fabrics, the decomposition rate constant(k) increased exponentially with the treatment temperature and were not related with ultrasonic cavitation. The activation energy$(E_a)$ in decomposition of PET fabrics were 21.06kcal/mol with ultrasonic application and 21.10kcal/mol without ultrasonic application. The ultrasonic application gave a little higher value of the activation entropy$(\Delta{S}^\neq)$ and a little lower value of Gibbs free energy$(\Delta{S}^\neq)$ compared with not used ultrasonic apparatus.

• Journal of the Korean Electrochemical Society
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• v.11 no.4
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• pp.227-241
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• 2008

This article involves a unified treatment of equilibrium thermodynamics of the chemical reaction coupled with other interfacial (phase boundary) reactions. The modified (restrictive) chemical potential ${\mu}_k^+$, such as electrochemical potential, hydrostatic-chemical (mechanochemical) potential (exceptionally in the presence of the pressure difference) and surface-chemical potential, was first introduced under the isothermal and isobaric conditions. This article then enlightened the equilibrium conditions in case where the release of chemical energy is counterbalanced by the supply of electrical energy, by the supply of hydrostatic work (exceptionally in the presence of ${\Delta}p$), and finally by the release of surface energy, respectively, at constant temperature T and pressure p in terms of the modified chemical potential ${\mu}_k^+$. Finally, this paper focussed on the difference between chemical and electrochemical equilibria based upon the fundamentals of the isothermal and isobaric equilibrium conditions described above.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.13 no.3
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• pp.171-180
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• 2015

This study was performed on the removal of Cs, one of the main high- radioactive nuclides contained in the high-radioactive seawater waste (HSW), by adsorption with IE911 (crystalline silicotitanate type). For the effective removal of Cs and the minimization of secondary solid waste generation, adsorption of Cs by IE911 (hereafter denoted as IE911-Cs) was effective to carry out in the m/V (ratio of absorbent weight to solution volume) ratio of 2.5 g/L, and the adsorption time of 1 hour. In these conditions, Cs and Sr were adsorbed about 99% and less than 5%, respectively. IE911-Cs could be also expressed as a Langmuir isotherm and a pseudo-second order rate equation. The adsorption rate constants (k₂) were decreased with increasing initial Cs concentrations and particle sizes, and increased with increasing ratios of m/V, solution temperatures and agitation speeds. The activation energy of IE911-Cs was about 79.9 kJ/mol. It was suggested that IE911-Cs was dominated by a chemical adsorption having a strong bonding form. From the negative values of Gibbs free energy and enthalpy, it was indicated that the reaction of IE911-Cs was a forward, exothermic and relatively active at lower temperatures. Additionally, the negative entropy values were seen that the adsorbed Cs was evenly distributed on the IE911.