• Journal of Korean Society for Atmospheric Environment
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• v.16 no.6
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• pp.665-674
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• 2000

A major source of the hazardous waste generated is from chemical industries producing plastics, herbicides, pesticides and chlorinated solvents. All of these processes produce a class if hazardous waste termed the chlorinated hydrocarbons(CHCs), either directly or from undesirable side reactions. In this study, we investigated the destruction characteristics of hazardous waste through incineration. A nonequilibrium combustion model was used to describe the effect of the chemical kinetics due to the flame inhibition characteristics of $CCl_4$ which was used as the surrogate of hazardous waste. A parametric screening studies was made in a dump incinerator proposed in this study. The dump incinerator showed high $CCl_4$ DRE(Destruction and Removal Efficiency) as 5 nines. $CCl_4$/CH$_4$ ratio appeared to be most important in the destruction of $CCl_4$ through incineration.

• 연구논문집
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• s.33
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• pp.123-135
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• 2003

Using the residence time calculated by computer simulation for temperature and gas velocity distribution in CVC reactor, the kinetics on the formation of $TiO_2$ nano powder was analyzed for coagulation process, After abrupt increase of particle size at initial growth stage (< 0.2 $\mus$ ), the particle grew in proportion of cubic root to time. The numerically calculated particle sizes well agreed with the experimental results. However, the coarse rutile $TiO_2$ powders having the particle size of over 40 nm were formed on the surface of quratz rod in the reactor. it is thought that the fine anatase particles condensed on quratz rod were sintered in a heated CVC reactor to grow and transform to coarse rutile phase, and the critical size for phase transformation anstase-to-rutile was around 25 nm tn this study.

• Nuclear Engineering and Technology
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• v.41 no.1
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• pp.21-38
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• 2009

The use of multi scale modeling concepts and simulation techniques to study the destabilization of an ultrathin layer of oxide interface between a metal substrate and the surrounding environment is considered. Of particular interest are chemo-mechanical behavior of this interface in the context of a molecular-level description of stress corrosion cracking. Motivated by our previous molecular dynamics simulations of unit processes in materials strength and toughness, we examine the challenges of dealing with chemical reactivity on an equal footing with mechanical deformation, (a) understanding electron transfer processes using first-principles methods, (b) modeling cation transport and associated charged defect migration kinetics, and (c) simulation of pit nucleation and intergranular deformation to initiate the breakdown of the oxide interlayer. These problems illustrate a level of multi-scale complexity that would be practically impossible to attack by other means; they also point to a perspective framework that could guide future research in the broad computational science community.

• Journal of Soil and Groundwater Environment
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• v.27 no.1
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• pp.60-70
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• 2022

We evaluated the performance of in-situ capping to prevent the release of phenol, one of hazardous chemicals of concern for their impact on sediment. Sediment near the estuary of Hyeongsan River, Korea, and commercially-available sand were collected to evaluate their physical properties and phenol sorption characteristics. Biodegradation kinetics of phenol spiked into the sediment was evaluated under freshwater and estuarine salinity conditions. These experimental measurements were parameterized and used as input parameters for executing CapSim, a software predicting the performance of in-situ capping. The CapSim simulation demonstrated that capping with 50-cm sand reduced the phenol release by several orders of magnitude over 0.25- and 1-year duration for almost all simulation scenarios. The variables tested, i.e., cap thickness, pore-water movement, and biodegradation rate, showed high correlation to each other to influence the extent of phenol release from sediment to the water column. The findings and the framework employed to evaluate the performance of in-situ capping in this study can be adopted to determine whether in-situ capping is appropriate remedial approach at sediment sites impacted by hazardous chemicals due to accidental spills.

• Membrane Journal
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• v.20 no.1
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• pp.29-39
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• 2010

This study focuses on the modeling of DMFC to predict the characteristics and to improve its performance. This modeling requires deep understanding of the design and operating parameters that influence on the cell potential. Furthermore, the knowledge with reference to electrochemistry, transport phenomena and fluid dynamics should be employed for the duration of mathematical description of the given process. Considering the fact that MEA is the nucleus of DMFC, special attention was made to the development of mathematical model of MEA. Multiscale modeling is comprised of process modeling as well as a computational fluid dynamics (CFD) modeling. The CFD packages and process simulation tools are used in simulating the steady-state process. The process simulation tool calculates theelectrochemical kinetics as well as the change of fractions, and at the same time, CFD calculates various balance equations. The integrated simulation with multiscal modeling explains experimental observations of transparent DMFC.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.27 no.6
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• pp.685-692
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• 2003

A numerical simulation of flame propagation in a micro combustor was carried out. Combustor has a sub -millimeter depth cylindrical internal volume and axisymmetric one-dimensional was used to simplify the geometry. Semi-empirical heat transfer model was used to account for the heat loss to the walls during the flame propagation. A detailed chemical kinetics model of $H_2/Air$ with 10 species and 16 reaction steps was used to calculate the combustion. An operator-splitting PISO scheme that is non-iterative, time-dependent, and implicit was used to solve the system of transport equations. The computation was validated for adiabatic flame propagation and showed good agreement with existing results of adiabatic flame propagation. A full simulation including the heat loss model was carried out and results were compared with measurements made at corresponding test conditions. The heat loss that adds its significance at smaller value of combust or height obviously affected the flame propagation speed as final temperature of the burnt gas inside the combustor. Also, the distribution of gas properties such as temperature and species concentration showed wide variation inside the combustor, which affected the evaluation of total work available of the gases.

• Investigative Magnetic Resonance Imaging
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• v.20 no.1
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• pp.53-60
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• 2016

Purpose: To develop a technique for quantifying the $^{13}C$-metabolites by performing frequency-selective hyperpolarized $^{13}C$ magnetic resonance spectroscopy (MRS) in vitro which combines simple spectrally-selective excitation with spectrally interleaved acquisition. Methods: Numerical simulations were performed with varying noise level and $K_p$ values to compare the quantification accuracies of the proposed and the conventional methods. For in vitro experiments, a spectrally-selective excitation scheme was enabled by narrow-band radiofrequency (RF) excitation pulse implemented into a free-induction decay chemical shift imaging (FIDCSI) sequence. Experiments with LDH / NADH enzyme mixture were performed to validate the effectiveness of the proposed acquisition method. Also, a modified two-site exchange model was formulated for metabolism kinetics quantification with the proposed method. Results: From the simulation results, significant increase of the lactate peak signal to noise ratio (PSNR) was observed. Also, the quantified $K_p$ value from the dynamic curves were more accurate in the case of the proposed acquisition method compared to the conventional non-selective excitation scheme. In vitro experiment results were in good agreement with the simulation results, also displaying increased PSNR for lactate. Fitting results using the modified two-site exchange model also showed expected results in agreement with the simulations. Conclusion: A method for accurate quantification of hyperpolarized pyruvate and the downstream product focused on in vitro experiment was described. By using a narrow-band RF excitation pulse with alternating acquisition, different resonances were selectively excited with a different flip angle for increased PSNR while the hyperpolarized magnetization of the substrate can be minimally perturbed with a low flip angle. Baseline signals from neighboring resonances can be effectively suppressed to accurately quantify the metabolism kinetics.

• Transactions of the Korean Society of Automotive Engineers
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• v.16 no.6
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• pp.74-80
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• 2008

A combustion of CAI engine is purely dominated by fuel chemical reactions. In order to simulate the combustion of CAI engine, it should be considered the effect of fuel components and chemical kinetics. So it needs enormous computational power. To overcome this problem reduced problem of needing massive computational power, chemical kinetic mechanism and multi-zone method is proposed here in this paper. A reduced chemical kinetic mechanism for a gasoline surrogate was used in this study for a CAI combustion. This gasoline surrogate was modeled as a blend of iso-octane, n-heptane, and toluene. For the analysis of CAI combustion, a multi-zone method as combustion model for a CAI engine was developed and incorporated into the computational fluid dynamics code, STAR-CD, for computing efficiency. This coupled multi-zone model can calculate 3 dimensional computational fluid dynamics and multi-zoned chemical reaction simultaneously in one time step. In other words, every computational cell interacts with the adjacent cells during the chemical reaction process. It can enhance the reality of multi-zone model. A greatly time-saving and yet still relatively accurate CAI combustion simulation model based on the above mentioned two efficient methodologies, is thus proposed.

• Journal of the Korean Society of Combustion
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• v.6 no.2
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• pp.15-22
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• 2001

A pressure-based, unstructured finite volume method has been applied to couple the chemical kinetics and fluid dynamics and to capture effectively and accurately the steep gradient flame field. The pressure-velocity coupling is handled by two methodologies including the pressure-correction algorithm and the projection scheme. A stiff, operator-split projection scheme for the detailed nonequilibrium chemistry has been employed to treat the stiff reaction source terms. The conservative form of the governing equations are integrated over a cell-centered control volume with collocated storage for all transport variables. Computations using detailed chemistry and variable transport properties were performed for two laminar reacting flows: a counterflow hydrogen-air diffusion flame and a lifted methane-air triple flame. Numerical results favorably agree with measurements in terms of the detailed flame structure.

• 한국연소학회:학술대회논문집
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• 2004.06a
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• pp.89-92
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• 2004

This work describes a model development and numerical simulation of detailed combustion mechanisms of RDX/GAP/BTIN propellants. The analysis is based on the conservation equations of mass, energy, and species concentrations for both the condensed and gas phases, and takes into account finite-rate chemical kinetics and variable thermophysical properties. The model has been applied to study the combustion wave structures and burning characteristics of RDX/GAP/BTIN propellants over a broad range of pressures. Reasonably good agreement is achieved between the calculated and measured burning rate at atmospheric pressure. But the model calculation does not result in dark zone experimentally observed.