• Journal of the Korean institute of surface engineering
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• v.56 no.6
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• pp.427-436
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• 2023

In the industry, it is recognized that human activities significantly lead to a large amount of wastewater, mainly due to the increased use of water and energy. As a result, the growing field of wastewater resource technology is getting more attention. The common technology for hydrogen production, water electrolysis, requires purified water, leading to the need for desalination and reprocessing. However, producing hydrogen directly from wastewater could be a more cost-effective option compared to traditional methods. To achieve this, a series of first-principle computational simulations were conducted to assess how waste nutrient ions affect standard electrolysis catalysts. This study focused on understanding the adsorption mechanisms of byproducts related to the oxygen evolution reaction (OER) in anion exchange membrane (AEM) electrolysis, using Co₃O₄ as a typical non-precious metal catalyst. At the same time, efforts were made to develop a comprehensive free energy prediction model for more accurate predictions of OER results.

• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3338-3342
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• 2012

Covalent functionalization of a $B_{12}N_{12}$ nano-cage with $CO_2$ molecule has been investigated using density functional theory in terms of energetic, geometric, and electronic property analyses. Results show that besides two physisorption configurations, $CO_2$ preferably tends to perform [2+2] addition on B-N bonds of the cluster which are shared between six-membered and four-membered rings, releasing energy of 14.99 kcal/mol for adsorption of the first $CO_2$ and of 15.45 kcal/mol for the second one (per each molecule). On the basis of calculated density of states, we have found that the electronic properties of the physisorbed $B_{12}N_{12}$ by $CO_2$ have not changed, while slight changes have been predicted in the functionalized cases. Present results might be helpful to provide an effective way to modify the $B_{12}N_{12}$ properties for further purifications and applications.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.30 no.7 s.250
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• pp.841-848
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• 2006

Many researchers are developing computational prediction methods for protein tertiary structures to get much more information of protein. These methods are very attractive on the aspects of breaking technologies of computer hardware and simulation software. One of the computational methods for the prediction is a fragment assembly method which shows good ab initio predictions at several cases. There are many barriers, however, in conventional fragment assembly methods. Argues on protein energy functions and global optimization to predict the structures are in progress fer example. In this study, a new prediction method for protein structures is proposed. The proposed method mainly consists of two parts. The first one is a fragment assembly which uses very shot fragments of representative proteins and produces a prototype of a given sequence query of amino acids. The second one is a global optimization which folds the prototype and makes the only protein structure. The goodness of the proposed method is shown through numerical experiments.

• Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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• 2006.11a
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• pp.201-201
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• 2006

영구자석은 크게 Hard ferrite와 희토류계 자석, 그리고 Alnico 주조자석으로 구별되어진다. 그동안 Hard ferrite는 산업적으로 전자기 응용제품 또는 각종 구동 모터에 응용되어 왔지만, 최근 Nd계 희토류 자것이 고성능 모터의 소재로 급격히 대체되고 있다. 하지만, 희토류계 원료에 비해 동일 중량 대비 40~60배 가량 저렴한 Hard ferrite의 사용은 현재까지도 꾸준히 유지되고 있으며, 최근 자동차 고성능 모터용 Sr ferrite의 개발이 연구 중이다.[2] 본 연구에서는 제일원리 전산모사를 통하여 HCP 구조의 기본 Unit Cell 64개 원자를 가진 Sr-ferrite의 격자상수를 계산하여 기존 연구결과와 비교하였으며, 자화에너지와 자기모멘트를 계산하였다. 또한 향후 각종 첨가물의 영향에 대한 연구를 위해 기본 구조 및 치환 구조에 대해 고찰하였다. 그 결과 가장 안정한 에너지를 갖는 격자상수는 a=5.88, b=23.03으로 계산되어 Kimura et al의 측정 결과와 유사한 결과를 얻을 수 있었으며, $E_F$가 3.9171, $M_B$는 46.6481로 계산되었다. 항후 Sr-ferrite의 구조에서 Fe atom의 일부를 동일주기 원소인 Cr, Mn, Co, Ni, Cu로 치환하여 자기적 특성을 계산하여 본 연구결과와 비교하고자 한다.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.18 no.7
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• pp.589-593
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• 2005

The electronic states of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, were calculated using the density functional theory. In this study, the calculation was performed by two Programs; the discrete variational Xa (DV-Xa) method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using DV-Xa. The optimized crystal structures calculated by VASP were compared to the measured structures. The density of state and the energy levels of dopant elements were shown and discussed in association with properties.

• Proceedings of the Korean Magnestics Society Conference
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• 2013.05a
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• pp.18-18
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• 2013

A FeRh alloy is a well-known efficient magnetocaloric material and some experimental and theoretical studies of bulk FeRh have been reported already by several groups. In this study we report first-principles calculations on magnetic properties of different thickness FeRh thin films in order to investigate the possibility to enhance further the magnetocaloric efficiency. We used Vienna Ab-initio Simulation Package (VASP) code. We found that the FeRh thin films have quite different magnetic properties from the bulk when the thickness is thinner than 6-atomic-layers. While bulk FeRh has a G-type antiferromagnetic (AFM) state, thin films which are thinner than 6-atomic-layers have an A-type AFM state or a ferromagnetic(FM) state. We will discuss possibility of magnetic phase transitions of the FeRh thin films in the view point of a magnetocaloric effect. And we found 4-, 5-, 6-layers films with Fe surface and 7-layers film with Rh surface are FM and they have dozens eV magnetocrystalline anisotropy (MCA) energy. MCA energy leads to determine energy barrier when magnetic states are changed by external magnetic field.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2016.11a
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• pp.97-97
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• 2016

Development of advanced Li-ion battery cells with high durability is critical for safe operation, especially in applications to electric vehicles and portable electronic devices. Understanding fundamental mechanism on the formation of a solid-electrolyte interphase (SEI) layer, which plays a substantial role in the electrochemical stability of the Li-ion battery, in a cathode was rarely reported unlike in an anode. Using first-principles density functional theory (DFT) calculations and ab-initio molecular dynamic (AIMD) simulations we demonstrate atomic-level process on the generation of the SEI layer at the interface of a carbonate-based electrolyte and a spinel $LiMn_2O_4$ cathode. To accomplish the object we calculate the energy band alignment between the work function of the cathode and frontier orbitals of the electrolyte. We figure out that a proton abstraction from the carbonate-based electrolyte is a critical step for the initiation of an SEI layer formation. Our results can provide a design concept for stable Li-ion batteries by optimizing electrolytes to form proper SEI layers.

• Bulletin of the Korean Chemical Society
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• v.33 no.12
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• pp.4079-4083
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• 2012

The mechanism of the cycloaddition reaction between singlet state dichlorosilylene germylidene ($Cl_2Si=Ge:$) and acetone has been investigated with B3LYP/6-$31G^*$ and B3LYP/6-$31G^{**}$ method, from the potential energy profile, we predict that the reaction has one dominant reaction pathway. The presented rule of the reaction is that the two reactants firstly form a Si-heterocyclic four-membered ring germylene through the [2+2] cycloaddition reaction. Because of the 4p unoccupied orbital of Ge atom in the Si-heterocyclic four-membered ring germylene and the ${\pi}$ orbital of acetone forming a ${\pi}{\rightarrow}p$ donor-acceptor bond, the Si-heterocyclic four-membered ring germylene further combines with acetone to form an intermediate. Because the Ge atom in the intermediate hybridizes to an $sp^3$ hybrid orbital after the transition state, then, the intermediate isomerizes to spiro-heterocyclic ring compound involving Si and Ge (P4) via a transition state.

• Journal of the Korean Chemical Society
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• v.57 no.3
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• pp.311-315
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• 2013

The geometry structures of hexa-coordinated [NiLX]X complexes ($X=Cl^-,\;Br^-,\;I^-$) {L = 8,9,18,19-tetrahydro-7H,17H-dibenzo[f,o] [1,5,9,13]dioxadiaza cyclohexadecine-8,18-diol} are optimized by density functional theory (DFT) using B3LYP/LANL2DZ. The calculated geometric parameters are in good agreement with the corresponding experimental values. Calculation results about these complexes show that dipole moment decreases, and the energy levels of HOMOs descend from iodo-complex to chloro-complex. The energy levels of HOMOs descend gently from iodo-complex to chloro-complex, while the energy levels of LUMOs in the present complexes are almost similar; therefore the energy gapes between HOMOs and LUMOs increased from iodo-complex to chloro-complex.

• Bulletin of the Korean Chemical Society
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• v.27 no.1
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• pp.39-43
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• 2006

The relaxed torsional potential of a liquid crystalline polymer containing an ester functional group in a mesogenic unit (hereafter 12-4 oligomer) has been calculated with the ab initio self-consistent-field using 6-31G$^*$ basis set. GIAO^{13}C NMR chemical shifts also have been calculated at the B3LYP/6-31G$^*$ level of theory for each conformational structure obtained from torsional potential calculation. The results show that the phenyl ring-ester linkages are coplanar with the dihedral angle of about 0$^{\circ}$ and the ring-ring linkages in the biphenyl groups are tilted with the dihedral angle of around 43-44$^{\circ}$ in the lowest energy conformer. The biphenyl ring has a comparatively lower energy barrier of internal rotation potential in the ring-ring than that of phenyl ring-ester. The ^{13}C chemical shifts of carbonyl carbons were found to move to upfield due to $\pi$ -conjugation with phenyl ring and slightly affected about 0.5 ppm by dihedral angle of the ring-ring linkage.