• Bulletin of the Korean Chemical Society
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• 제12권4호
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• pp.397-403
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• 1991

Dissociation of a highly excited diatomic molecule in the Ar + Ar…$O_2$ and Ar + $O_2$ collisions is studied using trajectory dynamics procedures in the collision energy range of 0.050 to 1.0 eV. Between 0.050 and 0.2 eV, dissociation probabilities are very large for the complexed system compared to the uncomplexed system. This efficient dissociation of $O_2$ in Ar…$O_2$ is attributed to the ready flow of energy from the incident atom to the large-amplitude vibrational motion of the excited O2 via the van der Waals bond. Thermal-averaged dissociation probabilites of $O_2$ in Ar + Ar…$O_2$ near room temperature are nearly two orders of magnitude larger than those of $O_2$ in Ar + $O_2$.

• Current Applied Physics
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• 제18권12호
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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.

• Bulletin of the Korean Chemical Society
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• 제35권3호
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• pp.770-774
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• 2014

The bond dissociation energy (BDE) of the chemical bond between the carbon and oxygen atoms of a simple TEMPO-derivative is calculated by employing the density functional theory, the $2^{nd}$ order M${\phi}$ller-Plesset (MP2) perturbation theory, and complete basis set (CBS) methods. We find that BDE of the positive ion of the TEMPO-derivative is larger at least by 7 kcal/mol than that of the negative ion, which implies that the dissociation reaction rate of the positive ion should be slower than that of the negative ion. Such theoretical predictions are contrary to the results of our previous experiments (Anal. Chem. 2013, 85, 7044), in which the larger energy was required for negative o-TEMPO-Bz-C(O)-peptides to undergo the dissociation reactions than for the positive ones. By comparing our theoretical results to those of the experiments, we conclude that the dissociation reaction of o-TEMPO-Bz-C(O)-peptide should occur in a complicated fashion with a charge, either positive or negative, probably being located on the amino acid residues of the peptide.

• Mass Spectrometry Letters
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• 제12권4호
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• pp.131-136
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• 2021

Collision-induced dissociation of peptides involves a series of proton-transfer reactions in the activated peptide. To describe the kinetics of energy-variable dissociation, we considered the heat capacity of the peptide and the Marcus-theory-type proton-transfer rate. The peptide ion was activated to the high internal energy states by collision with a target gas in the collision cell. The mobile proton in the activated peptide then migrated from the most stable site to the amide oxygen and subsequently to the amide nitrogen (N-protonated) of the peptide bond to be broken. The N-protonated intermediate proceeded to the product-like complex that dissociated to products. Previous studies have suggested that the proton-transfer equilibria in the activated peptide affect the dissociation kinetics. To take the extent of collisional activation into account, we assumed a soft-sphere collision model, where the relative collision energy was fully available to the internal excitation of a collision complex. In addition, we employed a Marcus-theory-type rate equation to account for the proton-transfer equilibria. Herein, we present results from the integrated thermochemical approach using a tryptic peptide of ubiquitin.

• 한국결정성장학회지
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• 제10권3호
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• pp.185-188
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• 2000

CdTe 단결정에서 중성 받게에 구속된 엑시톤 해리를 PL 스펙트럼의 온도의존성을 측정하여 조사하였다. 12 K에서 CdTe 단결정의 자유 엑시톤의 결합 에너지는 10 meV이고,중성받게에 구속된 결합 에너지는 7.17 meV 이며, 또 중성주게에 구속된 결합 에너지는 14 meV이였다. 또한 ($A^{\circ}$, X)의 활성화 에너지의 값으로부터($A^{\circ}$, X)의 해리는 자유 엑시톤에서 해리됨을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제33권3호
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• pp.1063-1066
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• 2012

• 대한기계학회논문집B
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• 제35권11호
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• pp.1177-1184
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• 2011

GTS 기술은 천연가스 하이드레이트 생산, 해양수송 및 재기화의 3 단계로 구성되며, 대규모 재기화 플랜트의 효율적 운용을 위해서는 하이드레이트 펠릿의 재기화에 필요한 열수 온도와 유량의 정확한 예측이 필수적이다. 하이드레이트 펠릿이 열수에서 해리할 때 펠릿 표면에서 분출되는 가스는 주변 유동장과 열전달 특성에 영향을 미칠 것이며 본 실험에서는 가압된 용기내의 중저온 열수에서 해리하는 메탄가스 하이드레이트 펠릿의 용해특성을 연구하였다. 해리과정 중 변화하는 펠릿 형상을 관찰하고 해리 완료시간을 측정함으로써 하이드레이트 전환율, 열수 온도 및 유동속도가 해리에 미치는 영향을 파악하였으며, 펠릿 표면에서 분출되어 상승하는 메탄가스 기포류가 유발한 2 차유동이 열전달률을 증가시켜 해리 완료시간이 단축됨을 확인하였다.

• Bulletin of the Korean Chemical Society
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• 제21권8호
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• pp.779-784
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• 2000

Comparing the adsorption properties and dissociation on a Pt(111) iththat ona Fe(111) surface, we have con-sidered seven coordination modes of the adsorbed binding site: $di-${\sigma}$${\Delta}$\mu\pi/\mu$, 1-fbld,2-fold, and 3-fbld sites. On the Pt(111) surface, t he adsorbed binding site of carbon dioxide was strongestat the1-fold site and weakest at the $\pi/\mu-site.$ The adsorbed binding site on the Fe(111) surface was strongest at the di-бsite and weakest at the 3-fold site. We have found that the binding energy at each site that excepted 3-fold on the Fe(111) surface was stronger than the binding energy on the Pt(111) surface and that chemisorbed $CO_2bends$ because of metal mixing with $2\piu${\rightarrow}$6a_1CO_2orbital.$, The dissociation reaction occured in two steps, with an intermediate com-plex composed of atomic oxygen and ${\pi}bonding$ CO forming. The OCO angles of reaction intermediate com-plex structure for the dissociation reaction $were115^{\circ}Con$ the Pt(111), and $117^{\circ}C$ on the Fe(111) surface. We have found that the $CO_2dissociation$ rea11) surface proceeds easily,with an activationenergy about 0.2 eV lower than that on the Pt(111) surface.

• EDISON SW 활용 경진대회 논문집
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• 제3회(2014년)
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• pp.347-358
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• 2014

본 논문에서는 양자 역학적 분자 동역학(Quantum Mechanical/Molecular Mechanical-Molecular Dynamics, QM/MM-MD)을 통해 수용액에 녹아 있는 Potassium Thiocyanate의 dynamics를 연구했다. Umbrella sampling technique을 활용하여 association/dissociation에 해당하는 Free energy surface를 구했다. 두 개의 Free energy minimum이 녹아 있는 두 이온의 center of mass 사이의 거리가 $4{\AA}$일 때와 $5{\sim}6{\AA}$ 부근일 때 나타났으며 $4{\AA}$일 때 더 안정 했다. 본 논문에서는 $4{\AA}$일 때를 Contact Ion Pair(CIP) $6{\AA}$일 때를 Dissociation Ion Pair(DlP)라고 칭했다. 이 minimum들이 무엇인 지를 밝혀 내기 위해 추가 연구를 수행하였다. Free energy 상에서 가장 안정 할 때(CIP) solute인 Potassium thiocyanate의 구조를 살펴 봤더니 Potassium ion은 Thiocyanate ion의 Sulfur보다 Nitrogen side를 선호하였다. 그 원인을 알아보기 위해 salvation shell의 구조를 Radial distribution function을 통해 살펴 봤더니 물 분자가 Nitrogen보다 Sulfur와 더 강한 상호작용을 하고 있었다. 그로 인해 Potassium ion이 Nitrogen을 선호한단 결과가 나온 것이다. 한편, 두 번째 minimum은 물 분자가 Potassium 이온과 Thiocyanate 이온 사이에 flexible하게 bridging을 하는 구조였다. 또한 단순 양자 계산을 통해서도 비슷한 구조를 얻을 수 있었다. 그러나 QM 계산은 0K에서 수행하는 것이기 때문에 엔트로피 효과가 없는 계산이지만 본 연구는 온도 300K로 실제 용매와 가깝게 수행함으로써 고정되어 있는 구조가 아니라 엔트로피와 엔탈피가 균형적으로 존재하는 실제 용액 속에서의 구조를 처음으로 보여주는 것이다.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.286-290
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• 2002

Hydrogen atom production channels from photodissociation of benzene, phenylacetylene, and benzaldehyde at 243 nm have been investigated by detecting H atoms using two photon absorption at 243.2 nm and induced fluorescence at 121.6 nm. Translational energies of the H atoms were measured by Doppler broadened H atom spectra. By absorption of two photons at 243 nm, the H atoms are statistically produced from benzene and phenylacetylene whereas the H atoms from the aldehyde group in benzaldehyde are produced from different pathways. The possible dissociation mechanisms are discussed from the measured translational energy releases.