• Journal of Korean Society of Environmental Engineers
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• v.27 no.10
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• pp.1090-1098
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• 2005

Benzoyl peroxide is very toxic to aquatic organisms but environmental concentration or exposure effects were not studied. Distribution of the chemical among multimedia environment was estimated using EQC(Equilibrium Criterion) model based on the physical-chemical properties to evaluate the risk of benzoyl peroxide in environment. Level I describes a situation that 100,000 kg of benzoyl peroxide is emitted into the environment which is equilibrium and steady-state without degradation and advection condition. Level II describes a situation that a constant rate of 1,000kg/h of benzoyl peroxide is continuously discharged into the environment which is equilibrium and steady-state with degradation and advection condition. Level III describes a situation that 1,000 kg/h of benzoyl peroxide is continuously introduced in each air, water, soil, and sediment compartment which are non-equilibrium and steady-state with degradation, advection, and inter-media transfer condition. In Level I and II calculations the chemical was distributed to soil(68.3%) and water(28.7%). In Level III calculation it was primarily distributed to soil(99.9%) and overall residence time was estimated to be 3.4 years. Benzoyl peroxide can be persistent in environment.

• Applied Chemistry for Engineering
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• v.18 no.5
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• pp.495-500
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• 2007

The inside wall of a coal gasifier is lined with refractory, and the corrosion of the refractory is an important factor affecting the refractory lifetime and the replacement period. This paper examines the changes in microstructure of a chromia refractory due to chemical reactions with slag having varying amounts of $Fe_2O_3$. Slag samples were prepared by adding $Fe_2O_3$ to KIDECO slag, and static corrosion experiments were carried out at $1550^{\circ}C$. The layer of $(Fe,Cr)_3O_4$ formation and the depth of Fe depletion in the infiltrating slag were determined. In addition, FactSage equilibrium calculations were carried out in order to determine the conditions of formation, and to compare with the experimental observations. In the sample exposed to KIDECO slag, which has about 10 wt% $Fe_2O_3$, the formation of $(Fe,Cr)_3O_4$ was not observed. As the $Fe_2O_3$ concentration in slag increased, $(Fe,Cr)_3O_4$ formation and Fe depletion depth increased. Increasing $Fe_2O_3$ concentration also made the slag/refractory interface indistinguishable. Equilibrium calculations predicted that higher $Fe_2O_3$ concentrations favor chromite formation at gasification temperatures. The chromite formation was most favorable when the amount of $Cr_2O_3$ was limited, as in the case of dissolved $Cr_2O_3$ in slag. When the concentration of $Fe_2O_3$ in slag was less than 20%, the formation of chromite was least favorable in the system with equal amounts of slag and refractory.

• Journal of the Korean Chemical Society
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• v.40 no.4
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• pp.219-228
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• 1996

An ab initio molecular orbital method has been applied to investigation of molecular properties and equilibrium geometries for hexahydroxybenzene triscarbonate (C9O9) and its analogous cyclic compounds (C9S9, C9O6S3, C9O3S6). In these works, the optimized geometry of each compound has been obtained at HF and MP2 levels. These results have shown that the optimized geometries of these compounds prefer D3h planar structure to C3v bowl structure. Calculations of harmonic vibrational frequencies have been also carried out at HF/3-21G* level to analyze normal modes of these compounds. Bonding characters of these compounds are studied by Mulliken and natural populations obtained at HF/6-31G* level. We have also studied the structures and the populations of C6O6 and C6S6 at HF and MP2 levels which are obtained by pyrolyses of C9O9 and analogous compounds. In addition, the single point calculations have been performed to predict the approximate energy barrier for pyrolysis of each compound.

• Nuclear Engineering and Technology
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• v.28 no.2
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• pp.103-117
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• 1996

A mathematical model of vapor explosion propagation is presented. The model predict two-dimensional, transient flow fields and energies of the four fluid phases of melt drop, fragmented debris, liquid coolant and vapor coolant by solving a set of governing equations with the relevant constitutive relations. These relations include melt fragmentation, coolant-phase-change, and heat and momentum exchange models. To allow thermodynamic non-equilibrium between the coolant liquid and vapor, an equation of state for oater is uniquely formulated. A multiphase code, TRACER, has been developed based on this mathematical formulation. A set of base calculations for tin/water explosions show that the model predicts the explosion propagation speed and peak pressure in a reasonable degree although the quantitative agreement relies strongly on the parameters in the constitutive relations. A set of calculations for sensitivity studies on these parameters have identified the important initial conditions and relations. These are melt fragmentation rate, momentum exchange function, heat transfer function and coolant phase change model as well as local vapor fractions and fuel fractions.

• Journal of the Korean Chemical Society
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• v.63 no.2
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• pp.73-77
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• 2019

We compared methodologies based on the density functional theory (DFT), e.g., time-dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff approximation (TDA-DFT), and spin-unrestricted DFT (UDFT), that are usually employed to optimize the geometries of ${\pi}$-conjugated molecules in their lowest lying triplet excited ($T_1$) state. As a model system for ${\pi}$-conjugated molecules, we employed 1,2,3,4,5-pentacyano-6-phenyl-benzene. In conjunction with 6-31G(d) basis sets, we made use of gap-tuned range-separated ${\omega}B97X$ functional which is often employed recently in the calculations of molecular excited states. Near the equilibrium geometries, we found that the important difference between the geometries derived at UDFT level and those at TD-DFT or TDA-DFT methods: more stable ground-state energies but higher triplet excitation energies for UDFT derived geometries. In the studies, we discuss such differences in more detail.

• Current Applied Physics
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• v.18 no.11
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• pp.1338-1344
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• 2018

Band parameters and superconductivity of yttrium hypocarbide ($Y_2C$) have been investigated. The computations are performed using first-principles pseudopotential method within a generalized gradient approximation. The equilibrium lattice parameters have been determined and compared with experiment. Moreover, the material of interest is found to be stiffer for strains along the a-axis than those along the c-axis. A band-structure analysis of $Y_2C$ implied that the latter has a metallic character. The examination of Eliashberg Spectral Function indicates that Y-related phonon modes as well as C-related phonon modes are considerably involved in the progress of scattering of electrons. By integrating this function, the value of the average electron-phonon coupling parameter (${\lambda}$) is found to be 0.362 suggesting thus that $Y_2C$ is a weak coupling Bardeen-Copper-Schrieffer superconductor. The use of a reasonable value for the effective Coulomb repulsion parameter (${\mu}^*=0.10$) yielded a superconducting critical temperature $T_c$ of 0.59 K which is comparable with a previous theoretical value of 0.33 K. Upon compression (at pressure of 10 GPa) ${\lambda}$ and $T_c$ are increased to be 0.366 and 0.89 K, respectively, showing thus the pressure effect on the superconductivity in $Y_2C$. The spin-polarization calculations showed that the difference in the total energy between the magnetic and non-magnetic $Y_2C$ is weak.

• Advances in aircraft and spacecraft science
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• v.1 no.3
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• pp.273-289
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• 2014

Accuracy of a reconstruction technique assuming a constant characteristic exhaust velocity ($c^*$) efficiency for reducing hybrid rocket firing test data was examined experimentally. To avoid the difficulty arising from a number of complex chemical equilibrium calculations, a simple approximate expression of theoretical $c^*$ as a function of the oxidizer to fuel ratio (${\xi}$) and the chamber pressure was developed. A series of static firing tests with the same test conditions except burning duration revealed that the error in the calculated fuel consumption decreases with increasing firing duration, showing that the error mainly comes from the ignition and shutdown transients. The present reconstruction technique obtains ${\xi}$ by solving an equation between theoretical and experimental $c^*$ values. A difficulty arises when multiple solutions of ${\xi}$ exists. In the PMMA-LOX combination, a ${\xi}$ range of 0.6 to 1.0 corresponds to this case. The definition of $c^*$ efficiency necessary to be used in this reconstruction technique is different from a $c^*$ efficiency obtained by a general method. Because the $c^*$ efficiency obtained by average chamber pressure and ${\xi}$ includes the $c^*$ loss due to the ${\xi}$ shift, it can be below unity even when the combustion gas keeps complete mixing and chemical equilibrium during the entire period of a firing. Therefore, the $c^*$ efficiency obtained in the present reconstruction technique is superior to the $c^*$ efficiency obtained by the general method to evaluate the degree of completion of the mixing and chemical reaction in the combustion chamber.

• Journal of Soil and Groundwater Environment
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• v.24 no.3
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• pp.24-35
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• 2019

It is known that ${\delta}^{13}C_{DIC}$ (carbon-13 isotope of dissolved inorganic carbonate (DIC) ions) of water increases when dissolved $CO_2$ degases. However, ${\delta}^{13}C_{DIC}$ could decrease when the pH of water is lower than 5.5 at the early stage of degassing. Laboratory experiments were performed to observe the changes of ${\delta}^{13}C_{DIC}$ as $CO_2$ degassed from three different artificial $CO_2$-rich waters (ACWs) in which the initial pH was 4.9, 5.4, and 6.4, respectively. The pH, alkalinity and ${\delta}^{13}C_{DIC}$ were measured until 240 hours after degassing began and those data were compared with kinetic isotope fractionation calculations. Furthermore, same experiment was conducted with the natural $CO_2$-rich water (pH 4.9) from Daepyeong, Sejong City. As a result of experiments, we could observe the decrease of DIC and increase of pH as the degassing progressed. ACW with an initial pH of 6.4, ${\delta}^{13}C_{DIC}$ kept increasing but, in cases where the initial pH was lower than 5.5, ${\delta}^{13}C_{DIC}$ decreased until 6 hours. After 6 hours ${\delta}^{13}C_{DIC}$ increased within all cases because the $CO_2$ degassing caused pH increase and subsequently the ratio of $HCO_3{^-}$ in solution. In the early stage of $CO_2$ degassing, the laboratory measurements were well matched with the calculations, but after about 48 hours, the experiment results were deviated from the calculations, probably due to the equilibrium interaction with the atmosphere and precipitation of carbonates. The result of this study may be not applicable to all natural environments because the pressure and $CO_2$ concentration in headspace of reaction vessels was not maintained constant as well as the temperature. Nevertheless, this study provides fundamental knowledge on the ${\delta}^{13}C_{DIC}$ evolution during $CO_2$ degassing, and therefore it can be utilized in the studies about carbonated water with low pH and the monitoring of geologic carbon sequestration.

• Korean Chemical Engineering Research
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• v.55 no.5
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• pp.660-667
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• 2017

Equilibrium data of the mixture is essential in the design and operation of separation equipment such as distillation or extraction in chemical processes. These equilibrium data can be obtained through experiments or by calculations using the known binary parameters and the thermodynamic models. Generally, to obtain these parameters, phase equilibrium experimental data such as gas-liquid and liquid-liquid are used. In this study, the excess enthalpy of the mixture was measured using the flow type microcalorimeter which is a simpler method than phase equilibria experiments, and the parameters of various theories were obtained by using this data. In order to investigate the relationship between carbon chain length, enthalpy and binary parameters in the alkane system, excess enthalpies for the n-hexane + alkane (n-pentane, n-heptane, n-octane and n-dodecane) were measured at 298.15 K and the banary interaction parameters of Wilson, NRTL, and UNIQUAC were obtained from the experimental data. In addition, we wanted to obtain basic information on the interaction and association phenomena of the system including electrolyte applicable to various fields by using the excess enthalpy experimental data and the existing theory. First, we investigated the excess enthalpy for the NaOH / Water / Ethanol system as a basic experiment and examined the applicability using the electrolyte-NRTL (eNRTL) theory.

• Resources Recycling
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• v.11 no.6
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• pp.38-46
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• 2002

Fundamental investigations were conducted far the recovery process of waste organic solvent by fractional distillation in the aspects of equilibrium and kinetics. Mixture of toluene and xylene, which were both being used in the largest amount as industrial organic solvent, was taken as the artificial waste organic solvent and their distillation behaviors were studied. The purity of recovered solvent was investigated by Cir Chromatography and shown to be in the range of 94～98%. Based upon equilibrium calculations, the changes in the Gibbs free energy, standard enthalpy, and standard entropy for distillation reaction have been estimated. The standard enthalpy changes for toluene and xylene were shown to be 44.833 and 47.044 kJ $mol^{-1}$ respectively, which were similar to their molar heats of evaporation. The activation energies of distillation fur toluene and xylene obtained from kinetic studies were 3.281 and 2.699 kJ $mol^{-1}$ and they were about one tenths of the standard enthalpy changes of distillation reaction. The highness of the purity of recovered organic solvents suggested the possibility that the recovered waste organic sol-vent could partly replace the original solvent.