• Bulletin of the Korean Chemical Society
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• v.24 no.6
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• pp.837-842
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• 2003

In ab initio molecular dynamics, whenever information about the potential energy surface is needed for integrating the equations of motion, it is computed “on the fly” using electronic structure calculations. For Born-Oppenheimer methods, the electronic structure calculations are converged, whereas in the extended Lagrangian approach the electronic structure is propagated along with the nuclei. Some recent advances for both approaches are discussed.

• Journal of Surface Science and Engineering
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• v.39 no.2
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• pp.76-81
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• 2006

Molecular dynamics simulations were carried out to investigate physical sputtering of Fe(100) substrate due to energetic ion bombardments. Repulsive interatomic potentials at short internuclear distances were determined with ab initio calculations using the density functional theory. Bohr potentials were fitted to the ab initio results on diatomic pairs (Ar-Fe, Fe-Fe) and used as repulsive screened Coulombic potentials in sputtering simulations. The fitted-Bohr potentials improve the accuracy of the sputtering yields predicted by molecular dynamics for sputtering of Fe(100), whereas Moliere and ZBL potentials were found to be too repulsive and gave relatively high sputtering yields. In spite of assumptions and limitations in this simulation work, the sputtering yields predicted by the molecular dynamics method were in fairly good accordance with the obtainable experimental data in absolute values as well as in manner of the variation according to the Incident energy. Threshold energy for sputtering of Fe(100) substrate was found to be about 40 eV. Additionally, distributions of kinetic energies of sputtered atoms and their original depths could be obtained.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.91-98
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• 2015

Formamide의 중성가수분해 mechanism은 QM/MM (quantum mecahnics/molecular mechanics) molecular dynamics simulations 및 CPMD과 같은 방법으로 연구되어왔다. 본 연구에서는. Umbrella sampling을 이용한 QM/MM-MD simulation을 사용하여 4가지 반응의 free energy surface를 도출해냈다. 전체적으로, 가장 선호되는 메커니즘은 two step으로 구성된 water assisted stepwise mechanism이었으며 모든 mechanism은 ab-initio calculation과 QM/MM-MD simulation이 수행되었다. water assisted stepwise mechanism을 살펴보면, 첫 번째 step에서 formamide의 carbonyl group이 hydrate되면서 gem-diol intermediate를 형성한다. 다음 step에서, intermediate의 hydroxyl group으로부터 amino group으로 water-assisted proton transfer이 일어난다. 두 반응 모두에서 물이 proton transfer를 직접적으로 도와주는 것을 관찰할 수 있었다. 특히, ab-initio calculation과는 다르게 QM/MM-MD에서는 gem-diol intermediate가 안정화되는 것으로 solvent effect를 잘 보여준다.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.428-429
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• 2011

Recently, we performed ab initio total energy calculation and tight-binding molecular dynamics (TBMD) simulation to study structures and the reconstruction of native defects in graphene. In the previous study, we predicted by TBMD simulation that a double vacancy in graphene is reconstructed into a 555-777 composed of triple pentagons and triple heptagons [1]. The structural change from pentagon-octagon-pentagon (5-8-5) to 555-777 has been confirmed by recent experiments [2,3] and the detail of the reconstruction process is carefully studied by ab initio calculation. Pentagon-heptagon (5-7) pairs are also found to play an important role in the reconstruction of vacancy in graphene and single wall carbon nanotube [4]. In the TBMD simulation of graphene nanoribbon (GNR), we found the evaporation of carbon atoms from both the zigzag and armchair edges is preceded by the formation of heptagon rings, which serve as a gateway for carbon atoms to escape. In the simulation for a GNR armchair-zigzag-armchair junction, carbon atoms are evaporated row-by-row from the outermost row of the zigzag edge [5], which is in excellent agreement with recent experiments [2, 6]. We also present the recent results on the formation and development of dislocation in graphene. It is found that the coalescence of 5-7 pairs with vacancy defects develops dislocation in graphene and induces the separation of two 5-7 pairs. Our TBMD simulations also show that adatoms are ejected and evaporated from graphene surface due to large strain around 5-7 pairs. It is observed that an adatom wanders on the graphene surface and helps non-hexagonal rings change into stable hexagonal rings before its evaporation.

• Proceedings of the KSME Conference
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• 2003.04a
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• pp.1083-1088
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• 2003

Molecular dynamics simulations on the deformation behavior of single-walled carbon nanotube are performed. Formation energies of CNT's by interatomic potentials are computed and compared with ab initio results. Bending and axial compression are applied under lattice statics and NVT ensemble conditions. Specifically, we focus on the mechanism of kink formation in bending. The simulation results are comprehensively explained in the framework of atomistic energetics. The effects of temperature and chirality on the deformation of carbon nanotube are also studied.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.321-325
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• 2016

본 연구에서는 제일 원리 분자 동역학(AIMD, ab-initio Molecular Dynamics) 방법을 이용하여 다양한 크기의 황화 이온 격자 구조에서 리튬 이온의 이온 전도도에 대하여 연구했다. 주어진 격자 구조내에 리튬 이온의 량이 증가할수록 확산도(D, diffusivity)는 감소하는 경향을 보였이지만, 리튬 이온의 농도는 증가 하기 때문에 특정한 농도에서 이온 전도도는 최댓값을 나타냈다. 또한 격자 구조의 부피를 증가 시킬 경우에 리튬 이온의 농도는 감소하지만, 확산도가 증가하여 전체적인 이온 전도도는 증가하는 것을 확인하였다. 본 연구 결과는 격자 구조내 이온의 이동에 대한 이해를 높이고 보다 효과적인 새로운 이온 전도체 개발에 도움이 될것이다.

• Journal of the Korean Chemical Society
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• v.56 no.6
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• pp.669-672
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• 2012

Classical molecular dynamics (MD) simulations using a scaled OSS2 potential originally derived from ab initio calculations are used to study the radial distribution functions of water. The original OSS2 water potential is shown to represent a glassy or an ice at ambient temperature, but the diffusion coefficient increases on increasing the temperature of the system or decreasing the density. This suggests scaling the OSS2 potential. The O-O, O-H, and H-H radial distribution functions and the corresponding coordination numbers for the scaled OSS2 potential, obtained by MD simulation, are in good agreement with the experiment results and calculations for the SPC/E water potential over a range of temperatures.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.02a
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• pp.300-300
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• 2011

Si oxidation is a key process in developing silicon devices, such as highly integrated metal-oxide-semiconductor (MOS) transistors and antireflection-coating (ARC) on solar cell substrate. Many experimental and theoritical studies have been carried out for elucidating oxidation processes and adsorption structure using ab initio total energy and electronic structure calcultaions. However, the initial oxidation processes at step edge on vicinal Si surface have not been studied using the ReaxFF reactive force field. In this work, strucutural change, charge distribution of oxidized Si throughout the depth from Si surface were observed during oxidation processes on vicinal Si(001) surface inclined by $10.5^{\circ}$ of miscut angle toward [100]. Adsorption energys of step edge and flat terrace were calculated to compare the oxidation reaction at step edge and flat terrace on Si surface.

• Nuclear Engineering and Technology
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• v.47 no.6
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• pp.662-668
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• 2015

A suspension of titanium nanoparticles (Ti NPs) in liquid sodium (Na) has been proposed as a method to mitigate the violent sodium-water reaction (SWR). The interparticle potential between Ti NPs in liquid Na may play a significant role in the agglomeration of NPs on the reaction surface and in the bulk liquid Na, since the potential contributes to a reduction in the long-term dispersion stability. For the effective control of the SWR with NPs, a physical understanding of the molecular dynamics of NPs in liquid Na is key. Therefore in this study, the nonretarded Van der Waals model and the solvation potential model are employed to analyze the interparticle potential. The ab initio calculation reveals that a strong repulsive force driven by the solvation potential exceeds the interparticle attraction and predicts the agglomeration energy required for two 10-nm Ti NPs to be $4{\times}10^{-17}J$. The collision theory suggests that Ti NPs can be effective suppressors of the SWR due to the high energy barrier that prevents significant agglomeration of Ti NPs in quiescent liquid Na.

• Current Applied Physics
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• v.18 no.12
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• pp.1528-1533
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• 2018

The trajectories of adsorption and dissociation process of $O_2$ on the Al (111) surface were studied by the spinpolarized ab initio molecular dynamics method, and the adsorption activation energy was clarified by the NEB method with hybrid functionals. Three typical dissociation trajectories were found through simulation of $O_2$ molecule at different initial positions. When vertically approaches to the Al surface, the $O_2$ molecule tends to rotate, and the activation energy is 0.66eV. If $O_2$ molecule does not rotate, the activation energy will increase to 1.43 eV, and it makes the O atom enter the Al sublayer eventually. When the $O_2$ molecules parallel approach to the Al surface, there is no activation energy, due to the huge energy released during the adsorption process.