• Journal of the Korean Chemical Society
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• v.54 no.2
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• pp.192-197
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• 2010

The spinel compound was obtained by the thermal decomposition of Zn-Co and Zn-Ni gel prepared by sol-gel method using oxalic acid as a chelating agent. The formation of spinel compound has been comfirmed by thermogravimetric analysis (TGA), x-ray powder diffraction (XRD) and infrared spectroscopy (IR). The particle size of 13 nm~16 nm was calculated by Scherrer's equation. The sol-gel method provides a practicable and effective route for the synthesis of the spinel compound at low temperature ($350^{\circ}C$). The kinetic parameters such as activation energy (Ea) and pre-exponential factor (A) for each compound were found by means of the Kissinger method and Arrhenius equation. The decomposition of spinel compound has an activation energy about 155 kJ/mol. Finally, the thermodynamic parameters (${\Delta}G^{\varphi}$, ${\Delta}H^{\varphi}$, ${\Delta}S^{\varphi}$) for decomposition of spinel compound was determined.

• Korean Chemical Engineering Research
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• v.49 no.3
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• pp.361-366
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• 2011

By using Monte Carlo simulation method we developed a new molecular simulation software which can be used to predict the thermodynamic properties of organic compounds. Starting from molecular structure and intermolecular potential function, rigorous statistical mechanical principles give a probability distribution for the behavior of a system containing many molecules, which enables us to calculate macroscopic thermodynamic properties of the system. The software developed in this work, cheMC, is based on Windows platform providing with easy access. One can efficiently administrate simulations by using an intuitive interface equipped with visualization tool and chart generation. It is expected that molecular simulations supplement the equation of state approach and will play a more important role in the study of thermodynamic properties.

• Fire Science and Engineering
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• v.17 no.2
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• pp.43-49
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• 2003

For the inert gases of Ar, $N_2$and $CO_2$, the empirical equations of the gas mixture were correlated in terms of saturated pressure, density and viscosity. They were obtained by regression analysis based on the mixing rule. The empirical equation of saturated pressure was assumed as the first order function of temperature. The empirical form of density was expressed as compressibility factor and saturated pressure while the empirical equation of viscosity was formulated as a power function of temperature. This empirical equations of the physical properties were obtained in the composition of Ar, $N_2$and $CO_2$, 40/50/10(mol. %).

• Journal of the Korean Chemical Society
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• v.35 no.4
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• pp.308-315
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• 1991

The structure and thermodynamic properties of body centered cubic structure of simple Coulombic liquids are computed from the perturbation theory for one-component plasma. A comparison of perturbation theory (PT) and Monte Carlo (MC) simulation shows excellent agreement. The hardsphere perturbation theory is applicable to a long-range attractive system, such as the one-component plasma. A comparison of the radial distribution function (g(r)) and the structure factor (S(q)) for PT data and MC data shows agreement. Thus the perturbation theory is an applicable method to explain the structure and thermodynamic properties of Coulomb liquids.

• Journal of the Korean Chemical Society
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• v.50 no.3
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• pp.190-195
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• 2006

The critical micelle concentrations (CMC) and the counter ion binding constants (B) in a micellar state of the mixed surfactant systems of sodium dodecylbenzenesulfonate (DBS) with polyoxyethylene(4) lauryl ether (Brij 30) in water were determined as a function of 1 (the overall mole fraction of DBS) by the use of electric conductivity method and surface tensiometer method from 288 K to 308 K. Various thermodynamic parameters (Smo, Hmo, and Gmo) for the micellization of DBS/Brij 30 mixtures were calculated and analyzed from the temperature dependence of CMC values. The measured values of Gomare all negative but the values of Smo are positive in the whole measured temperature region. On the other hand, the values of Hmo are positive or negative, depending on the measured temperature and 1.

• Polymer(Korea)
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• v.25 no.4
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• pp.536-544
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• 2001

We investigate, in the viewpoint of mathematical stability, the validity of the time-strain separability hypothesis employed in polymer viscoelasticity on the basis of experimental results. There have been suggested two distinct stability criteria such as Hadamard related to quick response and dissipative stability conditions, and in the limit of high deformation rate we have proved that separable constitutive equations are either Hadamard or dissipative unstable. The fact that the separability is not valid in the short time region in stress relaxation experiments exactly coincides with the results of our analysis. Therefore, since the application of the separability hypothesis incurs thermodynamic inconsistency as well as mathematical instability, such application should be avoided in the formulation of constitutive equations. In addition, careful attention should be paid to the limit of its validity even in experiments. It is also proved that there is neither theoretical nor physical validity of using the damping function.

• Journal of the Korean Chemical Society
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• v.37 no.1
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• pp.105-111
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• 1993

The stability constants for lanthanides complexes with optically active L-proline (1 : 1) were determined in aqueous solution in the ionic medium of 0.1 M $NaClO_4$ at 25$^{\circ}C$ using a pH titration method. The results show called "gadolinium break" between lighter and heavier lanthanides. The linear relation between the stability constant (log$\beta$1) and the pKa values of ligands indicates that L-proline acts as a bidentate ligand in the complexation. The thermodynamic parameters (${\Delta}H$ and ${\Delta}S$) were also determined using an enthalpy titration method at the same condition. The positive endothermic enthalpy change and positive entropy change clearly indicate that the driving force for the complexation is an entropy effect. The comparison of the thermodynamic parameters of L-proline complexes with anthranilate complexes supports the conclusion that the heterocyclic nitrogen atom and carboxylate of L-proline are involved in the chleate formation. The enthalpy values for L-proline are more positive than the ones for anthranilate complex. The difference in enthalpy change for the complex formation between L-proline complex and anthranilate complex is explained in terms of the basicity of the nitrogen donor atom in the ligand. The relatively large entropy change may be described by the extra dehydration related to the rigidity of L-proline ring.

• Journal of the Korean Chemical Society
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• v.54 no.5
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• pp.500-505
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• 2010

Two different dyes containing the same molecular weight but different chemical structure have been utilized for the study of thermodynamic parameters. In this study, {3-(4-(diethylamino)phenyl)-3-(1-ethyl-2-methyl-1H-indol-3-yl)isobenzofuran-1(3H)-one} (Blue 502) and {3-(4-(diethylamino)-2-methylphenyl)-3-(1,2-dimethyl-1H-indol-3-yl)isobenzofuran-1(3H)-one} (Blue 402) were used. It has been performed by measuring UV spectra of the two dyes. In general, the blue shift has been observed from both dyes in higher carbon number alcohol solvents. Interestingly, Blue 502 showed higher stability than Blue 402 in the same conditions used in this study. And, the equilibrium constants (0.9~1.0) of the dyes depending upon temperature change were also calculated using UV absorbance. The standard enthalpy calculated from equilibrium constants and molar absorptivity($\varepsilon$) are 10.94 kJ/mol in Blue 402 and 9.010 kJ/mol in Blue 502, respectively.

• Journal of the Korean Applied Science and Technology
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• v.36 no.4
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• pp.1143-1152
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• 2019

In order to study the solubilization of aniline by cationic surfactants (DTAB, TTAB and CTAB), the solubilization constant (K_s) and thermodynamic functions were measured and calculated by using the UV-Vis method. The solubilization constants of aniline with the change of temperature were measured, and the effects of addition of ionic salts and organics on the solubilization constants were investigated. These effects of additives and temperature changes were compared and analyzed for each type of surfactant, and the solubilization of aniline was analyzed microscopically by comparing and evaluating the thermodynamic functions obtained from the solubilization constants. As a result, the Gibbs free energy and enthalpy changes were both negative and the entropy changes were positive within the measured range for the solubilization of aniline by cationic surfactants. The solubilization constant value decreased with increasing temperature and increased with increasing carbon chain length of the surfactant. As the concentration of ionic salts increased, the Gibbs free energy change increased at first and then decreased. In n-butanol solution, the Gibbs free energy change tended to increase continuously with increasing the concentration of n-butanol.

• Journal of the Korean Chemical Society
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• v.48 no.6
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• pp.568-576
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• 2004

Density functional theory calculations are presented for dicyanoacetylene $N{\equiv}C-C{\equiv}C-C{\equiv}N$ and its geometrical isomers. The structures and harmonic frequencies are computed by the BLYP theory employing the 6-311G^{\ast}$ basis set. A variety of isomers are predicted, and the relative energies are compared to estimate their thermodynamic stability.