• Journal of the Korean Chemical Society
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• v.57 no.3
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• pp.370-376
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• 2013

A back propagation artificial neural network model with one hidden layer is established to correlate the liquid-liquid equilibrium data of hydrocarbon-water systems. The model has four inputs and two outputs. The network is systematically trained with 48 data points in the range of 283.15 to 405.37K. Statistical analyses show that the optimised neural network model can yield excellent agreement with experimental data(the average absolute deviations equal to 0.037% and 0.0012% for the correlated mole fractions of hydrocarbon in two coexisting liquid phases respectively). The comparison in terms of average absolute deviation between the correlated mole fractions for each binary system and literature results indicates that the artificial neural network model gives far better results. This study also shows that artificial neural network model could be developed for the phase equilibria for a family of hydrocarbon-water binaries.

• Bulletin of the Korean Chemical Society
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• v.26 no.11
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• pp.1783-1789
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• 2005

Modeling of a steam generator crevice in a nuclear power system needs to take into account both thermalhydraulic and chemical phenomena. As a first step towards developing a reliable model, a chemical equilibrium model was developed to predict chemical speciation in a magnetite-packed crevice by adopting the “tableau” method. The model was benchmarked with the available experimental data and the maximum deviation did not exceed two orders of magnitude. The developed model was applied to predict the chemical speciation in a magnetite-packed crevice. It was predicted that caustic environment was developed by the concentration of NaOH and the dissolution of magnetite. The model indicated that the dominant aqueous species of iron in the caustic crevice was $FeO_2\;^-$. The increase of electrochemical corrosion potential observed in the experiment was rationalized by the decrease of dissolved hydrogen concentration due to a boiling process. It was predicted that under the deaerated condition magnetite was oxidized to hematite.

• International Journal of Aeronautical and Space Sciences
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• v.17 no.4
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• pp.455-466
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• 2016

Chemical-kinetic parameters of the equilibrium constants to evaluate the reverse rate coefficients in the shock layer of a blunt body and the expanding flows are derived for the temperature range from 300 K to 20,000 K. The expanded equilibrium constants for the chemical reactions of the dissociation, ionization, associative ionization, and neutral and charge exchange reactions of the atmospheric species and carbon materials are proposed in the present work. In evaluating the equilibrium constants, the inter-nuclear potential energies of the molecular species are calculated by the analytical potential function of the Hulburt-Hirschfelder model, and the parameters of the analytical model are determined from the semi-classically calculated RKR potentials. The electronic states and energies of the atoms are calculated by the electronic energy grouping model, and the rovibrational states and energies of each electronic states of the molecules are evaluated by the WKB method. The expanded equilibrium constants for 31 types of the reactions are provided for the best curve-fit functions, and the recombination reaction rate coefficients evaluated from the present equilibrium constants are compared with existing measured values.

• Nuclear Engineering and Technology
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• v.43 no.6
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• pp.547-556
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• 2011

Two computational methods for determining equilibrium states for the Mark-IV electrorefiner (ER) have been assessed to improve the current computational electrorefiner model developed at University of Idaho. Both methods were validated against measured data to better understand their effects on the calculation of the equilibrium compositions in the ER. In addition, a sensitivity study was performed on the effect of specific unknown activity coefficients-including sodium in molten cadmium, zirconium in molten cadmium, and sodium chloride in molten LiCl-KCl. Both computational methods produced identical results, which stayed within the 95% confidence interval of the experimental data. Furthermore, sensitivity to unavailable activity coefficients was found to be low (a change in concentration of less than 3 ppm).

• Korean Chemical Engineering Research
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• v.57 no.1
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• pp.73-77
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• 2019

Isothermal (vapor + liquid) equilibrium data measurements were undertaken for the binary mixtures of (propylene oxide + 1-pentanol) system at three different temperatures (303.15, 318.15, and 333.15) K. The Peng-Robinson-Stryjek-Vera equation of state (PRSV EOS) was used to correlate the experimental data. The van der Waals one-fluid mixing rule was used for the vapor phase and the Wong-Sandler mixing rule, which incorporates the non-random two liquid (NRTL) model, the universal quasi-chemical (UNIQUAC) model and the Wilson model, was used for the liquid phase. The experimental data were in good agreement with the correlation results.

• Bulletin of the Korean Chemical Society
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• v.31 no.7
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• pp.1920-1926
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• 2010

Yoon et $al.^1$ presented an approximate mathmatical model to describe ammonia removal from an experimental batch reactor system with gaseous headspace. The development of the model was initially based on assuming instantaneous equilibrium between ammonia in the aqueous and gas phases. In the model, a "saturation factor, $\beta$" was defined as a constant and used to check whether the equilibrium assumption was appropriate. The authors used the trends established by the estimated $\beta$ values to conclude that the equilibrium assumption was not valid. The authors presented valuable experimental results obtained using a carefully designed system and the model used to analyze the results accounted for the following effects: speciation of ammonia between $NH_3$ and $NH^+_4$ as a function of pH; temperature dependence of the reactions constants; and air flow rate. In this article, an alternative model based on the exact solution of the governing mass-balance differential equations was developed and used to describe ammonia removal without relying on the use of the saturation factor. The modified model was also extended to mathematically describe the pH dependence of the ammonia removal rate, in addition to accounting for the speciation of ammonia, temperature dependence of reactions constants, and air flow rate. The modified model was used to extend the analysis of the original experimental data presented by Yoon et $al.^1$ and the results matched the theory in an excellent manner.

• 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 the Korean Institute of Gas
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• v.3 no.3 s.8
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• pp.34-38
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• 1999

To propose a model equation, an acetic acid and n-heptane binary vapor liquid equilibrium system were investigated at 298.15K and 318.15K. Pressure was theoretically estimated using an association model based on the chemical theory, in conjunction with Margules, Wilson, NRTL models. Results were compared with those of calculated values without considering association. The theoretically calculated results of association model equations show a good agreement with the experimentally observed values.

• Biotechnology and Bioprocess Engineering:BBE
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• v.11 no.1
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• pp.61-66
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• 2006

The simple Langmuir isotherm is frequently employed to describe the equilibrium behavior of protein adsorption on a wide variety of adsorbents. The two adjustable parameters of the Langmuir isotherm - the saturation capacity, or $q_m$, and the dissociation constant, $K_d$ - are usually estimated by fitting the isotherm equation to the equilibrium data acquired from batch equilibration experiments. In this study, we have evaluated the possibility of estimating $q_m$ and $K_d$ for the adsorption of bovine serum albumin to a cation exchanger using batch kinetic data. A rate model predicated on the kinetic form of the Langmuir isotherm, with three adjustable parameters ($q_m,\;K_d$, and a rate constant), was fitted to a single kinetic profile. The value of $q_m$ determined as the result of this approach was quantitatively consistent with the $q_m$ value derived from the traditional batch equilibrium data. However, the $K_d$ value could not be retrieved from the kinetic profile, as the model fit proved insensitive to this parameter. Sensitivity analysis provided significant insight into the identifiability of the three model parameters.

• Environmental Analysis Health and Toxicology
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• v.18 no.1
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• pp.63-67
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• 2003

Benzoic acid is produced about 700 tons/year in Korea as of 1998 survey. Most is used as a stabilizer in the processes of synthesis of pharmaceuticals and dyes. It is also used for ingradient of paint, disinfections, and antifungals. Due to the antioxidant activity of benzoic acid, the chemical is also used as food preservatives. Although the chemical is widely used in Korea, exposure levels in air, water, soil or sediment have not been monitored or estimated so that risk evaluation of benzoic acid was not possible. In this study, distribution of the chemical among environmental media was estimated using EQC model based on the chemical-physical properties. In Level I and II of which the chemical are hypothesized in equilibrium and no transfer through the media, more than 93％ of benzoic acid are estimated to be distributed in water. However, in Level III of which non-equilibrium and intermedia transfer could be occurred, the chemical is estimated to distributed to soil, 64％ and water,35% as of total amount.