• Korean Journal of Materials Research
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• 제9권4호
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• pp.341-344
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• 1999

We reported compositional separation(CS) into Co-enriched and Cri-enriched components inside the grains of Co-Cr based thin films prepared by rf sputtering. CS strongly depends on the sputtering conditions of substrate temperature and target composition. Tuning the microstructure of the Co-Cr films is important in order to employ the CS for high-density magnetic recording. We investigated the origin of CS from thermodynamic viewpoint. We employ a spinodal decomposition-like model to describe the origin of the CS in Co-Cr films. We consider the total free energy of the Co-Cr films as the sum of several free energies of; 1) thermodynamic mixing entropy of a binary solid solution, 2) magnetic ordering interaction(MOI) energy below the Curie temperature, and 3) excess interaction energy(XS) caused by the sputtering process as a function of temperature and composition. Those energies distorted the total free energy like the spinodal decomposition and caused the compositionally separated fine microstructure inside the grains. If the second derivative of the total free energy with respect to Cr composition becomes negative at a given substrate temperature, we may observe a metastable compositional separation inside the Co-Cr alloy films. We expect to exploit the microstructure of CS for ultra-high density magnetic recording.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2005년도 춘계학술대회
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• pp.223-226
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• 2005

For $CO_2-free$ hydrogen production and better utilization of the produced carbon, catalytic decomposition of methane over rubber-grade carbon blacks manufactured from coal tar was carried out. The catalytic activities of several domestic carbon blacks were compared. A pelletized carbon black exhibited considerably lower activity and activation energy than the fluffy( loose) carbon black of the same grade. This difference is considered due to the binder that was added during pelletization. For pelletized carbon blacks, a tendency was observed that the activity per unit mass of catalyst increased with the specific surface area of the carbon black. Another tendency was also observed that the activation energy increased with the primary particle size or decrease of the specific surface area.

• Bulletin of the Korean Mathematical Society
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• 제56권1호
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• pp.265-276
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• 2019

For a simple implementation, a linear convex splitting scheme was coupled with the Fourier spectral method for the Cahn-Hilliard equation with a logarithmic free energy. However, an inappropriate value of the splitting parameter of the linear scheme may lead to incorrect morphologies in the phase separation process. In order to overcome this problem, we present a nonlinear convex splitting Fourier spectral scheme for the Cahn-Hilliard equation with a logarithmic free energy, which is an appropriate extension of Eyre's idea of convex-concave decomposition of the energy functional. Using the nonlinear scheme, we derive a useful formula for the relation between the gradient energy coefficient and the thickness of the interfacial layer. And we present numerical simulations showing the different evolution of the solution using the linear and nonlinear schemes. The numerical results demonstrate that the nonlinear scheme is more accurate than the linear one.

• Smart Structures and Systems
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• 제30권3호
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• pp.221-237
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• 2022

This paper is concerned with nonlinear modeling and efficient numerical simulation of electrostrictive materials and structures. Two types of such materials are considered: relaxor ferroelectric ceramics and electrostrictive polymers. For ceramics, a geometrically linear formulation is developed, whereas polymers are studied in a geometrically nonlinear regime. In the paper, we focus on constitutive modeling first. For the reversible constitutive response under consideration, we introduce the augmented Helmholtz free energy, which is composed of a purely elastic part, a dielectric part and an augmentation term. For the elastic part, we involve an additive decomposition of the strain tensor into an elastic strain and an electrostrictive eigenstrain, which depends on the polarization of the material. In the geometrically nonlinear case, a corresponding multiplicative decomposition of the deformation gradient tensor replaces the additive strain decomposition used in the geometrically linear formulation. For the dielectric part, we first introduce the internal energy, to which a Legendre transformation is applied to compute the free energy. The augmentation term accounts for the contribution from vacuum to the energy. In our formulation, the augmented free energy depends not only on the strain and the electric field, but also on the polarization and an internal polarization; the latter two are internal variables. With the constitutive framework established, a Finite Element implementation is briefly discussed. We use high-order elements for the discretization of the independent variables, which include also the internal variables and, in case the material is assumed incompressible, the hydrostatic pressure, which is introduced as a Lagrange multiplier. The elements are implemented in the open source code Netgen/NGSolve. Finally, example problems are solved for both, relaxor ferroelectric ceramics and electrostrictive polymers. We focus on thin plate-type structures to show the efficiency of the numerical scheme and its applicability to thin electrostrictive structures.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.911-916
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• 2012

Ion selectivity in a simple cyclic peptide nanotube, composed of four cyclo[-(D-Ala-Glu-D-Ala-Gln)$_2-$] units, is investigated by calculating the PMF profiles of $Na^+$, $K^+$, and $Cl^-$ ions permeating through the peptide nanotube in water. The final PMF profiles of the ions obtained from the umbrella sampling (US) method show an excellent agreement with those from the thermodynamic integration (TI) method. The PMF profiles of $Na^+$ and $K^+$ display free energy wells while the PMF curve of $Cl^-$ features free energy barriers, indicating the selectivity of the cyclic peptide nanotube to cations. Decomposition of the total mean force into the contribution from each component in the system is also accomplished by using the TI method. The mean force decomposition profiles of $Na^+$ and $K^+$ demonstrate that the dehydration free energy barriers by water molecules near the channel entrance and inside the channel are completely compensated for by attractive electrostatic interactions between the cations and carbonyl oxygens in the nanotube. In the case of $Cl^-$, the dehydration free energy barriers are not eliminated by an interaction between the anion and the peptide nanotube, leading to the high free energy barriers in the PMF profile. Calculations of the coordination numbers of the ions with oxygen atoms pertaining to either water molecules or carbonyl groups in the peptide nanotube reveal that the stabilization of the cations in the midplane regions of the nanotube arises from the favorable interaction of the cations with the negatively charged carbonyl oxygens.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2009년도 춘계학술대회 논문집
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• pp.791-793
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• 2009

Hydrogen has been recognized of the energy source for the future, in terms of the most environmentally acceptable energy source. A pressurized fluidized bed reactor made of carbon steel with 0.076 m I.D. and 1.0 m in height was employed for the thermocatalytic decomposition of methane to produce amount of $CO_2$ - free hydrogen with validity from a commercial point of view. The fluidized bed was proposed for withdrawing of product carbons from the reactor continuously. The methane decomposition rate with the carbon black N330 catalyst was rapidly reached a quasi-steady state and remained for several hour. The methane thermocatalytic decomposition reaction was carried out at the temperature range of 850 - 950 $^{\circ}C$, methane gas velocity of 2.0 $U_{mf}$ and the operating pressure of 1.0 -3.0 bar. Effect of operating parameters such as reaction temperature, pressure on the reaction rates was investigated and predicted the effect of a change in conditions on a chemical equilibrium thermodynamically, according to Le Chatelier's principle.

• 한국신재생에너지학회:학술대회논문집
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• 한국신재생에너지학회 2007년도 추계학술대회 논문집
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• pp.93-96
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• 2007

Catalytic activities of color and conductive carbon blacks in ethane decomposition for $CO_2-free$ hydrogen production were investigated. The ethane decomposition was carried out in a conventional fixed bed reactor under atmospheric pressure at 973-1173 K for 2 hours. When the decomposition in the presence of carbon black was compared with the non-catalytic thermal decomposition, the former exhibited significantly higher ethane conversion, higher C(s) selectivity and lower ethylene selectivity with small increase of the methane selectivity, which resulted in higher hydrogen yield. This indicates that carbon black is catalytically effective for dehydrogenation of ethane as well as subsequent decomposition of ethylene. All the carbon blacks exhibited stable catalytic activity with time. In durability tests, fluffy N-330 and BP2000 maintained their activities for 36 hours.

• Korean Chemical Engineering Research
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• 제43권3호
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• pp.352-359
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• 2005

This work has studied the changes of pH in both of anodic and cathodic chambers of a divided cell due to the electrolytic split of water during the ammonia decomposition to nitrogen, and has studied the continuous decomposition characteristics of ammonia in a multi-cell stacked electrolyzer. The electrolytic decomposition of ammonia was much affected by the change of pH of ammonia solution which was caused by the water split reactions. The water split reaction occurred at pH of less than 8 in the anodic chamber with producing proton ions, and occurred at pH of more than 11 in the cathodic chamber with producing hydroxyl ions. The pH of the anodic chamber using an anion exchange membrane was sustained to be higher than that using a cation exchange membrane, which resulted in the higher decomposition of ammonia in the anodic chamber. By using the electrolytic characteristics of the divided cell, a continuous electrolyzer with a self-pH adjustment function was newly devised, where a portion of the ammonia solution from a pHadjustment tank was circulated through the cathodic chambers of the electrolyzer. It enhanced the pH of the ammonia solution fed from the pH-adjustment tank into the anodic chambers of the electrolyzer, which caused a higher decomposition yield of ammonia. And then, based on the electrolyzer, a salt-free ammonia decomposition process was suggested. In that process, ammonia solution could be continuously decomposed into the environmentally-harmless nitrogen gas up to 83％, when chloride ion was added into the ammonia solution.

• Journal of Electrical Engineering and Technology
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• 제13권6호
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• pp.2385-2391
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• 2018

This paper is devoted to detecting decomposition characteristics of Iodotrifluoromethane ($CF_3I$) under alternating current (AC) discharges or load current interruptions. The decomposition products are measured utilizing chromatography-mass spectroscopy. It is found that less than 1% $CF_3I$ gas decomposed after several interruptions at load current of 200 A or hundred times of AC discharges. However, under interruptions at a current of 400 A, more than 95% $CF_3I$ gas decomposed into carbon tetrafluoride ($CF_4$) and hexafluoroethane ($C_2F_6$). The equilibrium compositions based on Gibbs free energy minimization of $CF_3I$ was calculated to explain the decomposition mechanism.

• Korean Chemical Engineering Research
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• 제61권4호
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• pp.487-495
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• 2023

Ammonia is either a crucial resource of fertilizer production for solving the food problem of mankind or an important energy source as both an eco-friendly hydrogen carrier and a carbon-free fuel. Therefore, nowadays ammonia synthesis and decomposition become promising. Then, a catalyst is required to effectively perform the ammonia synthesis and decomposition. In order to design high-performing as well as cheap novel catalysts for ammonia synthesis and decomposition, it is necessary to test huge amount of catalyst candidates, but it is inevitably time-consuming and expensive to search and analyze using only traditional approaches. Recently, new methods using machine learning which is one of the core technologies of the 4th industrial revolution that can quickly and accurately search high-performance catalysts has been emerging. In this paper, we investigate reaction mechanisms of ammonia synthesis and decomposition, and we described recent research and prospects of machine learning-driven methods that can efficiently find high-performing and economical catalysts for ammonia synthesis and decomposition.