• Journal of the Korean Chemical Society
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• v.59 no.1
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• pp.9-17
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• 2015

The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

• Journal of the Korean Chemical Society
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• v.41 no.6
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• pp.284-291
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• 1997

The critical micelle concentrations($CMC^*$) of a cationic surfactant cetylpyridinium chloride (CPC) and a nonionic surfactant triton X-100(TX-100) in aqueous solutions of n-alcohols(methanol, ethanol, 1-propanol, 1-butanol and 1-pentanol) were determined by UV spectroscopic method at 25$^{\circ}C$. The various thermodynamic values in 0.1 M n-alcohols were calculated by means of the equation derived from the pseudo-phase separation model and compared with the values in the absence of n-alcohols. The results were a good agreement with the nonideal mixed micelle model, and they showed negative deviation from the ideal behavior.

• Clean Technology
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• v.23 no.4
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• pp.413-420
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• 2017

The batch experiments and response surface methodology (RSM) have been applied to the investigation of the Cs adsorption with zeolite X synthesized using coal fly ash generated from the thermal power plant. Regression equation formulated for Cs adsorption was represented as a function of response variables. The model was highly relevant because the decision coefficient ($r^2$) was 0.9630. It was confirmed from the statistical results that the removal efficiency of Cs was affected by the order of experimental factors as pH > Cs concentration > temperature. The adsorption kinetics were more accurately represented by a pseudo second-order model. The maximum adsorption capacity calculated from the Langmuir isotherm model was $151.52mg\;g^{-1}$ at 293 K. Also, according to the thermodynamic parameters calculated from Vant Hoff equation, it could be confirmed that the adsorption reaction was an endothermic reaction and a spontaneous process.

• Journal of the Korean institute of surface engineering
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• v.50 no.1
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• pp.46-54
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• 2017

Marcel Pourbaix에 의해 만들어진 Eh-pH 도표는 화학적으로 안정한 상을 pH와 전위 (Potential or Eh)의 관점으로 도시한 것으로서 수용액 내에서 일어나는 화학반응을 부식-방식의 관점에서 이해하데 유용하게 사용되어 왔다. pH (potential of hydrogen)는 수소이온의 농도의 함수이며, Eh는 표준수소전극 (SHE, standard hydrogen electrode) 에 대한 전위를 나타낸다. 수용액에서의 도금 반응은 부식반응의 역반응이라 할 수 있으므로 도금반응도 이 도표를 이용하면 반응에 대한 열역학적 예측이 가능하다. 국내외 전기화학 및 표면공학 관련 교재들을 보면 Eh-pH 도표로 대표되는 열역학이나 분극곡선으로 대표되는 속도론에 대한 설명은 주로 부식의 관점에서 설명이 되어있어 도금을 공부하는 학생들에게는 직접적인 이해가 쉽지 않은 것이 사실이다. 저자는 출연연구소에 근무하면서 새로 들어오는 학연생(대학원생)들의 Eh-pH 도표에 대한 이해도를 알아보면 이 도표를 이해하고 이용할 줄 아는 학생이 거의 없다는 점을 안타깝게 여겨왔다. 최근에는 단순한 금속 도금이 아니라 나노 분말 합성, 반도체 물질 합성 등 여러 가지 공정기술과 응용기술이 수용액에서의 산화-환원 반응을 이용하고 있기 때문에 Eh-pH 도표의 중요성은 더해가고 있음을 느끼고 있었다. 그러던 중, 일본의 표면 처리 학술지인 표면기술(表面技術) (2013년, 64권 2호)에 'Eh-pH 도표의 표면기술에의 응용'이라는 제하의 소특집이 발간되었다. 이 소특집은 6편의 논문으로 되어 있었다. 저자는 이 소특집을 읽는 순간 이 논문들을 번역하여 표면공학회지에 소개를 하면 도금이나 전기화학을 공부하는 학생들에게 큰 도움이 될 것이라는 생각을 하였다. 본 기술해설 논문은 저자가 이 소특집에 게재된 논문을 번역하고 일부 내용은 저자의 의견으로 가감하여 표면공학회 학생 회원 및 기업의 연구원들에게 소개하기 위하여 저역을 한 것이다. 이 논문은 매 호 한편씩 소개할 예정이며, 원문을 읽고 싶다면 표면기술(表面技術)을 참조하길 바란다.

• The Transactions of the Korean Institute of Electrical Engineers C
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• v.52 no.7
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• pp.275-281
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• 2003

$Zn_{0.5}Cd_{0.5}Al_{2}Se_{4}$ and $Zn_{0.5}Cd_{0.5}Al_{2}Se_{4}$:$Co^{2+}$ single crystals were grown by CTR method. The grown single crystals have defect chalcopyrite structure with lattice constant a=5.5966$\AA$, c=10.8042$\AA$ for the pure, a=5.6543$\AA$, c=10.8205$\AA$ for the Co-doped single crystal, respectively. The optical energy band gap was given as indirect band gap. The optical energy band gap was decreased according to add of Co-impurity Temperature dependence of optical energy band gap was fitted well to the Varshni equation. From this relation, we can deduced the entropy, enthalpy and heat capacity. Also, we can observed the Co-impurity optical absorption peaks assigned to the $Co^{2+}$ ion sited at the $T_{d}$ symmetry lattice and we consider that they were attributed to the electron transitions between energy levels of ions.

• Journal of the Korean Applied Science and Technology
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• v.38 no.3
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• pp.832-839
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• 2021

We tried to investigate the effects of substituent position, temperature, and additives such as NaCl and n-butanol on the solubilizations of cresol isomers by tetradecyltrimethylammonium bromide (TTAB), using the UV-Vis spectrophotometric method. The measured solubilization constants (K_s) values for each cresol isomer increased in the order o-cresolo and ∆H^o values for the solubilizations of cresols were all negative values but the ∆S^o values were all positive values within the measured ranges. The values of ∆G^o increased also with increasing the concentration of n-butanol but decreased with increasing the concentration of NaCl. From these facts, we could conclude that both the enthalpy and entropy changes contribute together for the solubilizations of cresols isomers by cationic surfactant of TTAB and they are solubilized in the polar palisade region or at the surface of micelle.

• Tunnel and Underground Space
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• v.30 no.4
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• pp.359-381
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• 2020

Within the framework of DECOVALEX-2019 Task D, full-scale engineered barriers experiment (FEBEX) at Grimsel Test Site was numerically simulated to investigate an applicability of implemented Barcelona basic model (BBM) into TOUGH2-MP/FLAC3D simulator, which was developed for the prediction of the coupled thermo-hydro-mechanical behavior of bentonite buffer. And the calculated heater power, temperature, relative humidity, total stress, saturation, water content and dry density were compared with in situ data monitored in the various sections. In general, the calculated heater power and temperature provided a fairly good agreement with experimental observations, however, the difference between power of heater #1 and that of heater #2 could not captured in the numerical analysis. It is necessary to consider lamprophyre with low thermal conductivity around heater #1 and non-simplified installation progresses of bentonite blocks in the tunnel for better modeling results. The evolutions and distributions of relative humidity were well reproduced, but hydraulic model needs to be modified because the re-saturation process was relatively fast near the heaters. In case of stress evolutions due to the thermal and hydraulic expansions, the computed stress was in good agreement with the data. But, the stress is slightly higher than the measured in situ data at the early stage of the operation, because gap between rock mass and bentonite blocks have not been considered in the numerical simulations. The calculated distribution of saturation, water content, and dry density along the radial distance showed good agreement with the observations after the first and final dismantling. The calculated dry density near the center of the FEBEX tunnel and heaters were overestimated compared with the observations. As a result, the saturation and water content were underestimated with the measurements. Therefore, numerical model of permeability is needed to modify for the production of better numerical results. It will be possible to produce the better analysis results and more realistically predict the coupled THM behavior in the bentonite blocks by performing the additional studies and modifying the numerical model based on the results of this study.

• Journal of the Korean Applied Science and Technology
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• v.30 no.4
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• pp.679-687
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• 2013

The critical micelle concentration (CMC) and counter-ion binding constant (B) of the pure cationic surfactants (DTAB, TTAB, CTAB), nonionic surfactants (Tween-20, Tween-40, Tween-80), and their mixed surfactants (TTAB/Tween-20, TTAB/Tween-40, TTAB/Tween-80) in aqueous solutions of 4-chlorobenzoic acid were determined by using the UV/Vis absorbance method and the conductivity method from 284 K to 312 K. Thermodynamic parameters (${\Delta}G^o{_m}$, ${\Delta}H^o{_m}$, and ${\Delta}S^o{_m}$), associated with the micelle formation of those surfactant systems, have been estimated from the dependence of CMC and B values on the temperature and carbon length of surfactant molecules. The calculated values of ${\Delta}G^o{_m}$ are all negative within the measured range but the values of ${\Delta}H^o{_m}$ and ${\Delta}S^o{_m}$ are positive or negative, depending on the length of the carbon chain and surfactant.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.36 no.5
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• pp.472-482
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• 2008

A modulation transfer function(MTF) tree is established to estimate the overall MTF of an observation satellite and to analyze the image performance. Basic MTF models relevant to each MTF tree component are represented as mathematical relationship between optics-structural dynamics, thermal deformation, attitude and dynamic characteristics of a satellite and the effects due to the space environment. The Basic MTF models consist of diffraction limited MTF with central obscuration, aberration, defocus, line-of-sight(LOS) jitter, linear motion, detector integration, and so forth. Performance estimation is demonstrated for a virtual earth-observation satellite in order to validate the constructed modeling method. The proposed models enable the system engineers to calculate the overall system MTF and to determine the crucial design parameters that affect the image performance in the conceptual design phase of an observation satellite.

• Membrane Journal
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• v.12 no.2
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• pp.90-96
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• 2002

A novel methodology on the calculations of osmotic pressure and gradient diffusion coefficient has been provided ill the present study, by applying a succinct numerical analysis on the experimental results. Although both the osmotic pressure and the gradient diffusion coefficient represent a fundamental characteristic in related membrane filtrations such as microfiltration and ultrafiltration, neither theoretical analysis nor experiments can readily determine them. The osmotic pressure of colloidal suspension has been successfully determined from a relationship between the data of the time-dependent permeate flux, their numerical accumulations, and their numerical derivatives. It is obvious that the osmotic pressure is gradually increased, as the particle concentration increases. The thermodynamic coefficient was calculated from the numerical differentiation of the correlation equation of osmotic pressure, and the hydrodynamic coefficient was evaluated from the previously developed relation for an ordered system. Finally, the estimated gradient diffusion coefficient, which entirely depends on the particle concentration, was compared to the previous results obtained from the statistical mechanical simulations.