• Bulletin of the Korean Chemical Society
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• v.26 no.9
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• pp.1421-1426
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• 2005

The stationary point structures and relative energies between them as well as binding energies of $(CO)_2$ have been investigated at the CCSD(T) level using the correlation-consistent basis sets aug-cc-pVXZ(X=T,Q,5). It is found that while the equilibrium structure corresponds to the C-bonded T-shaped configuration with intermolecular distance of 4.4 $\AA$, there exists another minimum, slightly higher in energy ($\sim$10 $cm^{-1}$) than the global minimum, corresponding to the O-bonded T-shaped configuration with the intermolecular distance of 3.9 $\AA$. The CCSD(T) basis set limit binding energy of $(CO)_2$ is estimated to be 132 $cm^{-1}$.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2003.10a
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• pp.57-60
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• 2003

An axisymmetric compressible flow solver accounting for chemical equilibrium has been developed as an analysis tool exclusively suitable for performance prediction and optimum contour design of LRE thrust chamber. By virtue of several features focusing on user-friendliness and effectiveness including automatical grid generation and iterative calculations with changes in design parameters prescribed through only one keyword-type input file, a design engineer can evaluate very fast and easily the influences of various design inputs such as geometrical parameters and operating conditions on propulsive performance. Validations have been carried out for various aspects by detailed comparisons with the result of CEA code, experimental data of JPL nozzle, actual data for two historical engines, and ReTF data for KSR-III.

• Carbon letters
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• v.20
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• pp.10-18
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• 2016

Nanoporous carbon structures were synthesized by pyrolysis of grass as carbon precursor. The synthesized carbon has high surface area and pore volume. The carbon products were acid functionalized and characterized by Fourier transform infrared spectroscopy, X-ray diffraction, Brunauer–Emmett–Teller, transmission electron microscopy, and Energy Dispersive X-ray microanalysis. Acid functionalized nanoporous carbon was explored for use in removal of toxic Cr(VI) ions from aqueous media. An adsorption study was done as a function of initial concentration, pH, contact time, temperature, and interfering ions. The experimental equilibrium data fits well to Langmuir isotherm model with maximum monolayer adsorption capacity of 35.335 mg/g. The results indicated that removal obeys a pseudo-second-order kinetic model, and that equilibrium was reached in 10 min. A desorption study was done using NaOH. The results of the present study imply that acid functionalized nanoporous carbon synthesized from grass is an efficient, renewable, cost-effective adsorbent material for removal of hexavalent chromium due to its faster removal rate and reusability.

• Journal of the Korean Ceramic Society
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• v.48 no.2
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• pp.117-120
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• 2011

In this study, the redox state of iron in sodium silicate glasses was varied by changing the melting conditions, such as the melting temperature and particle size of iron oxide. The oxidation states of the iron ion were determined by wet chemical analysis and UV-Vis spectroscopy methods. Iron commonly exists as an equilibrium mixture of ferrous ions, $Fe^{2+}$, and ferric ions $Fe^{3+}$. In this study, sodium silicate glasses containing nanoparticles of iron oxide (0.5% mol) were prepared at various temperatures. Increase of temperature led to the transformation of ferric ions to ferrous ions, and the intensity of the ferrous peak in 1050 nm increased. Nanoparticle iron oxide caused fewer ferrous ions to be formed and the $\frac{Fe^{2+}}{Fe^{3+}}$ equilibrium ratio compared to that with micro-oxide iron powder was lower.

• Biotechnology and Bioprocess Engineering:BBE
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• v.11 no.1
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• pp.67-71
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• 2006

This paper compares regression and neural network modeling approaches to predict competitive biosorption equilibrium data. The regression approach is based on the fitting of modified Langmuir-type isotherm models to experimental data. Neural networks, on the other hand, are non-parametric statistical estimators capable of identifying patterns in data and correlations between input and output. Our results show that the neural network approach outperforms traditional regression-based modeling in correlating and predicting the simultaneous uptake of copper and cadmium by a microbial biosorbent. The neural network is capable of accurately predicting unseen data when provided with limited amounts of data for training. Because neural networks are purely data-driven models, they are more suitable for obtaining accurate predictions than for probing the physical nature of the biosorption process.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3391-3398
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• 2013

The carboxylated multiwall carbon nanotubes (MWCNT-COOH) and functionalized with isatin derivative (MWCNT-isatin) have been used as efficient adsorbents for the removal of lead (Pb) from aqueous solutions. The influence of variables including pH, concentration of the lead, amount of adsorbents and contact time was investigated by the batch method. The adsorption of the lead ions from aqueous solution by modified MWCNTs was studied kinetically using different kinetic models. The kinetic data were fitted with pseudo-first-order, pseudo-second-order, and intra-particle diffusion models. The sorption process with MWCNT-COOH and MWCNT-isatin was well described by pseudo-second-order and pseudo-first-order kinetics, respectively which it was agreed well with the experimental data. Also, it involved the particle-diffusion mechanism. The values of regression coefficient of various adsorption isotherm models like Langmuir, Freundlich and Tempkin to obtain the characteristic parameters of each model have been carried out. The Langmuir isotherm was found to best represent the measured sorption data for both adsorbent.

• Bulletin of the Korean Chemical Society
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• v.23 no.6
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• pp.811-817
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• 2002

Gibbs ensemble Monte Carlo simulations were performed to calculate the vapor-liquid coexistence properties for the binary mixtures $CO_2/CH_3OH$, $CO_2/C_2H_5OH$, and $CO_2/CH_3CH_2CH_2OH.$ The configurational bias Monte Carlo method was used in the simulation of alcohol. Density of the mixture, composition of the mixture, the pressure-composition diagram, and the radial distribution function were calculated at vapor-liquid equilibrium. The composition and the density of both vapor and liquid from simulation agree considerably well with the experimental values over a wide range of pressures. The radial distribution functions in the liquid mixtures show that $CO_2$ molecules interact more stogly with methyl group than methylene group of $C_2H_5OH$ and $CH_3CH_2CH_2OH$ due to the steric effects of the alcohol molecules.

• Bulletin of the Korean Chemical Society
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• v.23 no.6
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• pp.865-872
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• 2002

A systematic way of determining the equilibrium orientation of carbon monoxide (CO) in heme proteins using time-resolved polarized mid-IR spectroscopy is presented. The polarization anisotropy at pump-probe delay time of zero in the limit of zero photolysis and the angular distrbution function of CO are required to obtain the equilibrium orientation of CO. An approach is developed for determining the polarization anisotropy in the zero-photolysis limit from the anisotropy measured under finite photolysis conditions in an optically thick sample where the fraction of molecules photolyzed decreased as the pump pulse passes through and is absorbed by the sample. This approach is verified by measuring the polarization anisotropy of CO of carbonmonoxy myoglobin at various levels of photolysis. This method can be readily applied to other photoselection experiments determining precise angle between transition dipoles.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2931-2936
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• 2013

This paper presents results for the calculation of transport properties of noble gases (He, Ne, Ar, Kr, and Xe) at 273.15 K and 1.00 atm using equilibrium molecular dynamics (EMD) simulations through a Lennard-Jones (LJ) intermolecular potential. We have utilized the revised Green-Kubo formulas for the stress (SAC) and the heat-flux auto-correlation (HFAC) functions to estimate the viscosities (${\eta}$) and thermal conductivities (${\lambda}$) of noble gases. The original Green-Kubo formula was employed for diffusion coefficients (D). The results for transport properties (D, ${\eta}$, and ${\lambda}$) of noble gases at 273.15 and 1.00 atm obtained from our EMD simulations are in a good agreement with the rigorous results of the kinetic theory and the experimental data. The radial distribution functions, mean square displacements, and velocity auto-correlation functions of noble gases are remarkably different from those of liquid argon at 94.4 K and 1.374 $g/cm^3$.

• Journal of the Korean Applied Science and Technology
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• v.18 no.4
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• pp.249-253
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• 2001

A proposed method of determining the composition of mixed micelles in equilibrium with monomer of known composition is described. The systems were sodium ${\alpha}-sulfonated$ dodecanoyl ethyl esther (${\alpha}-SR_{12}Et$) or sodium dodecyl sulfate(SDS)-polyoxyethylene 23 lauryl ether (Brij 35) un water and in 0.1M sodium chloride solution at $25^{\circ}C$. This technique applies the Gibbs-Duhem equation to the mixed micelles, which is treated as a pseudophase. This proposed methodology, which needs only critical micelle concentration data as a function of monomer composition, is applied to an anionic/nonionic surfactant pair. The calculated monomer-micelle equilibrium is found to be very similar to the much-used regular solution for nonideal systems.