• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.117-123
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• 2015

본 연구에서는 DFT를 이용하여 Nucleophilicity와 Basicity의 연관성에 대한 계산화학적 분석을 수행하였다. Basicity는 선정된 모델 분자의 protonation 반응에서 생성물과 반응물의 enthalpy 변화량인 양성자 친화도(Proton affinity, PA) 값을 구하여 분석하였다. 계산한 결과는 실험을 통해 얻은 PA 결과와 경향성이 거의 일치함을 확인하였다. Nucleophilicity는 모델 분자들과 $CH_3Br$ (electrophile)의 $SN_2$반응에서 gibbs free energy of activation(${\Delta}G^{\ddag}$) 값으로 그 경향성을 분석하였다. 또한 용매의 종류를 다르게 하여 용매에 따른 ${\Delta}G^{\ddag}$ 값의 경향성도 확인하였다. 각 용매에 따라 구한 ${\Delta}G^{\ddag}$와 PA의 상관관계를 비교하였으나, 큰 연관성은 보이지 않았다. 이에 ${\Delta}G^{\ddag}$와 PA의 상관관계를 보여줄 수 있는 parameter를 찾기 위하여 각 모델 분자의 Electronegativity와 Polarizability를 계산하여 연관성을 비교해보았다. Polarizability를 적용했을 때 Nucleophilicity와 Basicity사이의 연관성을 나타낼 수 없었던 반면, Electronegativity를 적용하여 Basicity와 Nucleophilicity의 연관성 보일 수 있음을 이론적으로 규명하였다.

• Bulletin of the Korean Chemical Society
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• v.35 no.2
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• pp.531-538
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• 2014

The quantum mechanical properties of a series of oligo-para-phenylenes (2-11) were characterized using DFT B3LYP/6-311G(d,p) calculations. The global minimum among the various torsional conformers of an oligo-p-phenylene is calculated to be a twist conformation. A less stable planar conformation, in which all the dihedral angles in oligo-p-phenylene are restricted to be planar, has also been calculated. The total electronic energies, normal vibrational modes, Gibbs free energies, and HOMOs and LUMOs of the two different conformations (twisted and planar) of the oligo-p-phenylenes were analyzed. The energy differences between the HOMOs and LUMOs of the substrates are in accord with the maximum absorption peaks of the experimental UV spectra of 2-6. The calculated normal vibrational modes of 2-6 were comparable with their experimental IR spectra.

• Bulletin of the Korean Chemical Society
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• v.23 no.8
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• pp.1073-1077
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• 2002

Binding of dodecyl trimethylammonium bromide (DTAB) to human and bovine hemoglobin and globin samples has been investigated in 50 mM glycine buffer pH = 10, I = 0.0318 and 300 K by equilibrium dialysis and temperature scanning spectrophotometry techniques and method for calculation of average hydrophobicity. The binding data has been analyzed, in terms of binding capacity concept $({\theta})$, Hill coefficient (nH) and intrinsic Gibbs free energy of binding $({\Delta}Gbv).$ The results of binding data, melting point (Tm) and average hydrophobicity show that human hemoglobin has more structural stability than bovine hemoglobin sample. Moreover the results of binding data analysis represent the systems with two and one sets of binding sites for hemoglobin and globin, respectively. It seems that the destabilization of hemoglobin structure due to removal of heme group, is responsible of such behavior. The results indicating the removal of heme group from hemoglobin caused the depletion of first binding set as an electrostatic site upon interaction with DTAB and exposing the hydrophobic patches for protein.

• Journal of Industrial Technology
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• v.18
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• pp.277-287
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• 1998

In this work continuous thermodynamics was adopted for describing the influence of copolymer polydispersity on phase separations in random copolymer solutions. Continuous themodynamic frameworks were formulated using the Flory-Huggin's excess Gibbs free energy model in which the concentration- and temperature-depentent terms of interaction parameter x were modified. Cloud-point curves and coexistence curves of poly(ethylene-vinylactate)/methylacetate solutions and poly(ehtylene-vinylacetate)/ethylacetate solutions were measured, and experimental data were fitted with theoretical relations formulated in this work. Calculated could-point curves were more good ageeable with experimental data than the modified Flory-Huggins's relations. Coexistence curves which were evaluated by using parameters of x estimated from experimental cloud-point curves, were found to coincide with experimental data.

• Korean Journal of Materials Research
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• v.15 no.1
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• pp.47-53
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• 2005

The E.M.F. of the galvanic cell with fused salt was measured to determine the activities of zinc at 720-860 K over the entire composition range of liquid Zn-In and Zn-Sn alloys. The cell used was as follows: $$(-)W{\mid}Zn(pure){\mid}Zn^{2+}(KCl-LiCl){\mid}Zn(in\;Zn-In\;or\;Zn-Sn\;alloy){\mid}W(+)$$ The activities of zinc in the alloys showed positive deviation from Raoult's law over the entire composition range. The activity of cadmium and some thermodynamic functions such as Gibbs free energy, enthalpy and entropy were derived from the results by the thermodynamic relationship. The comparison of the results and the literature data was made. The liquid Zn-In and Zn-Sn alloys are found to be close tn the regular solution. The concentration fluctuations in long wavelength limit, $S_{cc}(o)$, in the liquid alloy were calculated from the experimental results.

• Bulletin of the Korean Chemical Society
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• v.20 no.8
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• pp.939-942
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• 1999

The tie lines delineating ion-exchange equilibria between NiFe2O4-NiCr2O4 spinel solid solution and Fe2O3-Cr2O3 corundum solid solution were determined at 900, 1000, and 1200 ℃ by electron microprobe and energy dispersive X-ray analysis of oxide phases, using the flux growth technique. Activities of the spinel components were calculated from the tie lines, assuming Temkin's ideal mixing in the corundum solid solution. The spinel phase could be expressed by a regular solution with negative deviations from ideality. The Gibbs free energies of mixing for spinel solid solution were discussed in terms of the cation distribution model, based on site preference energies and assuming random mixing on both tetrahedral and octahedral sites.

• Bulletin of the Korean Chemical Society
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• v.19 no.2
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• pp.218-222
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• 1998

Removal of Cd(Ⅱ), Zn(Ⅱ) and Cu(Ⅱ) from aqueous solutions using the adsorption process on magadiite has been investigated. It was found that the removal percentage of metal cations at equilibrium increases with increasing temperature, and follows the order of Cd(Ⅱ) > Cu(Ⅱ) > Zn(Ⅱ). Equilibrium modeling of adsorption showed that the adsorptions of Cd(Ⅱ), Cu(Ⅱ), and Zn(Ⅱ) were fitted to Langmuir isotherm. Kinetic modeling of the adsorption showed that first order reversible kinetic model fitted to experimental data. From kinetic model and equilibrium data, the overall rate constant (k) and the equilibrium constant (K) for the adsorption process were calculated. The overall rates of adsorption of metal ions follow the order of Cd(Ⅱ) > Cu(Ⅱ) > Zn(Ⅱ). From the results of thermodynamic analysis, standard Gibbs free energy (ΔG°), standard enthalpy (ΔH°), and standard entropy (ΔS°) of adsorption process were calculated.

• Journal of Korean Society of Water Science and Technology
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• v.26 no.6
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• pp.143-152
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• 2018

The process parameters of ethyl violet from aqueous solution by activated carbon adsorption were carried out as a function of pH, temperature, contact time, initial concentration and temperature. The adsorption equilibrium data can be described well by the Langmuir and Freundlich isotherm models. Base on Langmuir constant ($R_L=0.0343{\sim}0.0523$) and Freundlich constant (1/n=0.1633~0.1974), This process could be employed as effective treatment for adsorption of ethyl violet. The kinetic experimental results showed that the adsorption process can be well described with the pseudo second order model. Based on the positive enthalpy (6.505 kJ/mol), the adsorption of ethyl violet onto granular activated carbon is endothermic. The negative Gibbs free energy (-1.169~-1.681 kJ/mol) obtained indicates that the adsorption process is spontaneous and physisorption.

• Journal of the Semiconductor & Display Technology
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• v.21 no.2
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• pp.45-50
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• 2022

The etching with high selectivity of silicon dioxide over silicon nitride is essential in semiconductor fabrication, and gas phase etch (GPE) can increase the competitiveness of the selective dielectric etch. In this work, GPE of plasma enhanced chemical vapor deposited SiO₂ was performed, and the effects of process parameters, such as temperature, partial pressure ratio, and gas supply cycle, are investigated in terms of etch rate and within wafer uniformity. Employing multiple regression analysis, the importance of each parameter elements is analyzed.

• Bulletin of the Korean Chemical Society
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• v.33 no.5
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• pp.1686-1692
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• 2012

Densities (${\rho}$), Viscosities (${\eta}$) and ultrasonic speeds (u) of pure acetophenone (AP), propiophenone (PP), $p$-methyl acetophenone ($p$-MeAP), $p$-chloroacetophenone ($p$-ClAP) and those of their binary mixtures with $N$-ethyl aniline ($N$-EA) as a common component, were measured at 303.15 K over the entire composition range. These experimental data were used to calculate the excess volume $V^E$, deviation in ultrasonic speeds ${\Delta}u$, isentropic compressibility $K_s$, intermolecular free length $L_f$, acoustic impedance Z, deviations in isentropic compressibility ${\Delta}K_s$, deviation in viscosity ${\Delta}{\eta}$ and excess Gibbs free energy of activation of viscous flow ($G^{*E}$) at all mole fractions of $N$-ethyl aniline. These parameters, especially excess functions, are found to be quite sensitive towards the intermolecular interactions between component molecules. Theoretical values of viscosity of the binary mixtures were calculated using different empirical relations and theories. The relative merits of these relations and theories were discussed. The experimental results were correlated by using the polynomial proposed by Redlich-Kister equation.