• Journal of Electrochemical Science and Technology
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• v.8 no.1
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• pp.43-52
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• 2017

In this paper, for the first time, the electroanalytical study of Triethylenediamine, TEDA was done on a typically graphene modified carbon paste electrode (Gr/CPE) in pH=10.5 of phosphate buffer solutions (PBS). The surface morphology of the bare and modified electrodes was characterized by scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS) and cyclic voltammetry (CV). The electro-oxidation of TEDA was investigated at the surface of modified electrode. The results revealed that the oxidation peak current of TEDA at the surface of Gr/CPE is 2.70 times than that shown at bare-CPE. A linear calibration plot was observed in the range of 1.0 to 202.0 ppm. In this way, the detection limit was found to be 0.18 ppm. The method was then successfully applied to determination of TEDA in aqueous samples obtained from two kinds of activated carbon from the masks of war. On the other hand, density functional theory (DFT) method at B3LYP/6-311++G** level of theory and a conductor-like Polarizable Continuum Model (CPCM) was used to calculate the $pK_a$ values of TEDA. The energies of lowest unoccupied molecular orbital ($E_{LUMO}$) and highest occupied molecular orbital ($E_{HOMO}$), gap energy (${\Delta}E$) and some thermodynamic parameters such as Gibbs free energy of TEDA and its conjugate acid ($HT^+$) were calculated. The results of calculated $pK_a$ were found to be in good agreement with the experimental values.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2010.11a
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• pp.729-732
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• 2010

The present study has been motivated by the development of a reliable numerical methodology for simulation of kerosene/LOx coaxial swirl injectors. To deal with thermodynamic non-ideality and anomalies of transport properties pronounced at supercritical pressures, a set of subroutine libraries has been constructed based on the cubic equations of state, and applied to an existing flamelet analysis code. For computational efficiency, two-dimensional axisymmetric RANS formulation with swirl was adopted and validated successfully against an isothermal coaxial swirling jet. For the actual problem with high pressure combustion, however, numerical results show that the RANS models yield excessive production of turbulence probably due to high density gradient magnitude in the vicinity of mixing layer of swirling film flow, and imply strongly further improvement of the turbulence models.

• Transactions of the Korean hydrogen and new energy society
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• v.26 no.5
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• pp.445-452
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• 2015

A tubular packed bed reactor for the steam-$CO_2$ combined reforming of natural gas to produce the synthesis gas of a target $H_2/CO$ ratio 2.0 was simulated. The effects of the reactor dimension, the feed gas composition, and the gas feeding temperature upon the possibility of coke formation across the catalyst bed were investigated. For this purpose, 2-dimensional heterogeneous reactor model was used to determine the local gas concentrations and temperatures over the catalyst bed. The thermodynamic potential distribution of coke formation was determined by comparing the extent of reaction with the equilibrium constant given by the reaction, $CH_4+2CO{\Leftrightarrow}3C+2H_2O$. The simulation showed that catalysts packed in the central region nearer the entrance of the reactor were more prone to coking because of the regional characteristics of lower temperature, lower concentration of $H_2O$, and higher concentration of CO. With the higher feeding temperature, the feed gas composition of the increased $H_2O$ and correspondingly decreased $CO_2$, or the decrease in the reactor diameter, the volume fraction of the catalyst bed subsequent to coking could be diminished. Throughout the simulation, reactor dimension and reaction condition for coking-free operation were suggested.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.31 no.7
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• pp.85-93
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• 2003

Droplet vaporization at various ambient pressures is studied numerically by formulating one dimensional evaporation model in the mixture of hydrocarbon fuel and air. The ambient pressure ranged from atmospheric conditions to the supercritical conditions. The modified Soave-Redlich-Kwong state equation is used to account for the real gas effects in the high pressure condition. Non-ideal thermodynamic and transport properties at near critical and supercritical conditions are considered. Some computational results are compared with Sato's experimental data for the validation of calculations. The comparison between predictions and experiments showed quite a good agreement. The droplet lifetime increases with increasing pressure at temperature lower than the critical temperature, however, it decreases with increasing pressure at temperature higher than the critical temperature. The solubility of nitrogen can not be neglected in the high pressure and it becomes higher as the temperature and the pressure go up.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.10 no.11
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• pp.2008-2013
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• 2006

In numerical analysis on evaluating the thermal performance of the thermal equipment, numerical values of thermodynamic properties such as temperature, pressure, specific volume, enthalpy and entropy are required. But the steam table itself cannot be used without modelling. In this study applicability of neural networks in modelling the wide temperature range of wet saturated vapor region was examined. the multi-layer neural network consists of a input layer with 1 node, two hidden layers with 10 and 20 nodes respectively and a output layer with 6 nodes. Quadratic and cubic spline interpoations methods were also applied for comparison. Neural network model revealed similar percentage error to spline interpolation. From these results, it is confirmed that the neural networks could be powerful method in modelling the wide range of the steam table.

• Journal of the Korea Institute of Information and Communication Engineering
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• v.12 no.4
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• pp.685-690
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• 2008

In numerically evaluating the thermal performance of the heat exchanger, numerical values of thermodynamic properties such as temperature, pressure, specific volume, enthalpy and entropy are required. But the steam table or diagram itself cannot be directly used without modelling. In this study the applicability of neural networks in modelling superheated water vapor was examined. The multi-layer neural networks consist of an input layer with 2 nodes, two hidden layers with 15 and 25 nodes respectively and an output layer with 3 nodes. Quadratic spline interpolation was also applied for comparison. Neural networks model revealed smaller percentage error compared with spline interpolation. From this result, it is confirmed that the neural networks could be a powerful method in modelling the superheated water vapor.

• Journal of Korean Society on Water Environment
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• v.35 no.2
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• pp.123-130
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• 2019

Ethylenediaminetetraacetic acid-modified bentonite (EMB) was used for adsorption of zinc ion (Zn) from aqueous solution, compared with unmodified bentonite (UB). Parameters such as dose (0.750 ~ 3.125 g/L), mixing intensity (10 ~ 150 rpm), contact time (0.17 ~ 30 min), pH (2 ~ 7), and temperature (298 ~ 338 K), were studied. Zn removal efficiency for EMB was 20 ~ 30 % higher, than that for UB, in all experiments. Thermodynamic studies demonstrated that adsorption process was spontaneous with Gibb's free energy (${\Delta}G$) values, ranging between -5.211 and -7.175 kJ/mol for EMB, and -0.984 and -2.059 kJ/mol for UB, and endothermic with enthalpy (${\Delta}H$) value of 9.418 kJ/mol for EMB and 7.022 kJ/mol for UB. Adsorption kinetics was found to follow the pseudo-second order kinetics model, and its rate constant was 3.41 for EMB and $2.00g/mg{\cdot}min$ for UB. Adsorption equilibrium data for EMB were best represented by the Langmuir adsorption isotherm, and calculated maximum adsorption capacity was 2.768 mg/g. It was found that the best conditions for Zn removal of EMB within the range of operation used, were 3.125 g/L dose, 90 rpm intensity, 10 min contact time, pH 4, and 338 K. Therefore, EMB has good potential for adsorption of Zn.

• Journal of Electrochemical Science and Technology
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• v.13 no.2
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• pp.237-253
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• 2022

The methyl 2-(1,3-dithietan -2- ylidene)-3-oxobutanoate (MDYO) and 2-(1,3-dithietan-2-ylidene) cyclohexane -1,3-dione (DYCD) were synthesized and tested at various concentrations as corrosion inhibitors for 316L stainless steel in 1 M HCl using weight loss, electrochemical impedance spectroscopy (EIS), potentiodynamic polarization (PDP), surface analysis techniques (SEM / EDX and Raman spectroscopy) and Functional Density Theory (DFT) was also used to calculate quantum parameters. The obtained results indicated that the inhibition efficiency of MDYO and DYCD increases with their concentration, and the highest value of corrosion inhibition efficiency was determined in the range of concentrations investigated (0.01 × 10^-3 - 10^-3 M). Polarization curves (Tafel extrapolation) showed that both compounds act as mixed-type inhibitors in 1M HCl solutions. Electrochemical impedance spectra (Nyquist plots) are characterized by a capacitive loop observed at high frequencies, and another small inductive loop near low frequencies. The thermodynamic data of adsorption of the two compounds on the stainless steel surface and the activation energies were determined and then discussed. Analysis of experimental results shows that MDYO and DYCD inhibitors adsorb to the metal surface according to the Langmuir model and the mechanism of adsorption of both inhibitors involves physisorption. SEM-EDX results confirm the existence of an inhibitor protective film on the stainless steel surface. The results derived from theoretical calculations supported the experimental observation.

• Applied Chemistry for Engineering
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• v.24 no.2
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• pp.184-189
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• 2013

In the present study, batch experiments were carried out for the utilizatioin of activated carbon as a potential adsorbent to remove a hazardous malachite green from an aqueous solution. The effects of various parameters such as temperature, contact time, initial concentration on the adsorption system were investigated. On the basis of adsorption data Langmuir and Freundlich adsorption isotherm model were also confirmed. The equilibrium process was described well by Langmuir isotherm model. From determined separation factor, the activated carbon could be employed as an effective treatment for removal of malachite green. From kinetic experiments, the adsorption process followed the pseudo second order model, and the adsorption rate constant ($k_2$) decreased with increasing both the initial concentration of malachite green and the adsoprtion temperature. Thermodynamic parameters like that activation energy, change of free energy, enthalpy, and entropy were also calculated to predict the adsorption nature. The activation energy calculated from Arrhenius equation indicated that the adsortpion of malachite green on the zeolite was physical process. The negative Gibbs free energy change ($\Delta$G = -3.68~-7.76 kJ/mol) and the positive enthalpy change ($\Delta$H = +26.34 kJ/mol) indicated the spontaneous and endothermic nature of the adsorption in the temperature range of 298~318 K.

• Korean Chemical Engineering Research
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• v.48 no.4
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• pp.519-533
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• 2010

Activity oefficients and solubilities of L-Alanine in aqueous solutions containing each of four electrolytes(NaCl, KCl, $NaNO_3$ and $KNO_3$) were measured at 298.15 K. The measurements of activity coefficients were carried out in the electrochemical cell coupled with two ion-selective electrodes(cation and anion), and the solubilities were measured by the gravimetric analysis of saturated solutions in equilibrium with the solid phase of L-alanine. To model the activity coefficients and solubilities of amino acid in the amino acid/electrolyte aqueous solutions, thermodynamic relations of the residual Helmholtz free energy in the amino acid/electrolyte aqueous solutions were developed based on the perturbed-chain statistical associating fluid theory(PC-SAFT) combined with the primitive mean spherical approximation(primitive-MSA). In the present model, it is assumed that the zwitterions of L-alanine are associated with each other and cross-associated with water molecules, and also cross-associated with the cation and anion dissociated from an electrolyte(inorganic salt). The activity coefficients and solubilities of L-Alanine calculated from the theoretical model proposed in this work are found to be well agreeable with experimental data.