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o-클로로톨루엔과 질소 분자의 충돌 시 에너지 전달과 결합 해리에 대한 연구
이종백,강지현,김성돈,윤도협,조가영,이상권 한국과학영재교육학회 2017 과학영재교육 Vol.9 No.3
This study is based on Research and Education (R&E) project in Goksung high school. Energy flow and C–H and C–Cl bond dissociations in o-chlorotoluene(OCT) in collision with N2 is studied using classical trajectory procedures. The energy loss by the vibrationally excited OCT is small, but it increases with increasing total vibrational energy content ET of OCT between 5,000cm-1 and 30,000cm-1. Intermolecular energy transfer occurs mainly through vibration-translation(V–T) and vibration-vibration(V–V) pathways. The intramolecular energy flow between C–H and C–Cl stretching vibration in highly excited OCT (60000 – 60300 cm-1 ) leads to bond dissociation. The probabilities of C–H and C–Cl bond dissociation are 10-5~10-1 and increase exponentially with increasing vibrational excitation of OCT. On the other hand, the dissociation time of C-Cl bond is longer than that of C-Hmethylbond. 이 연구는 곡성고에서 진행하는 Research & Education (R&E) 과제로 수행되었다. o-클로로톨루엔(OCT) 과 질소 분자가 충돌 시 에너지 전달과 C-H 및 C-Cl 결합해리를 고전 궤적 과정을 통해 연구하였다. 진동적으로 들뜬 OCT 분자의 에너지 감소는 적었지만, OCT 의 총에너지량(ET) 5,000cm-1 ~ 30,000cm-1 사이에서 ET가 증가함에 따라 점차로 증가하였다. 분자 간 에너지 전달은 주로 진동-병진(V–T) 과 진동-진동(V–V) 전달 경로를 통해 일어났다. OCT의 에너지가 높게 들뜬 영역 (60,000 – 60,300 cm-1)에서는 C-H 와 C-Cl 신축 진동 사이의 분자내 에너지 전달을 통해 각 결합의 해리가 일어나게 된다. C-H 와 C-Cl 결합의 해리 확률은 10-5~10-1 정도이며, OCT의 진동 에너지가 증가함에 따라 확률도 지수적으로 증가하였다. 또한 C-Cl결합의 해리 반응 시간이 C-Hmethyl 결합의 해리 반응 시간보다 더 길게 나타났다.
Vibrational Energy Transfer in a Water Chain
이종백,김유항,Hyung Kyu Shin 대한화학회 2020 Bulletin of the Korean Chemical Society Vol.41 No.1
Vibrational energy transfer through hydrogen bonding in water chains is a fast and efficient process. The chain consisting of 10 water molecules and a ground-state nitric oxide at the end is collisionally excited by another nitric oxide molecule with an excess vibrational energy corresponding to in the v = 1 state from the other end, where the energy transfer proceeds through the hydrogen bonds. Energy transfer from the impact site to the end of chain occurs in a picosecond time scale, taking a subpicosecond over single hydrogen bond. The energy transfer pathway is a sequence of the initial OH-stretching excitation on the impact to the OH bending overtone mode and then to the bound nitric oxide through a series of low-frequency intermolecular vibrational states. More than 80% of the initial OH-stretching excitation passes through the hydrogen bonds and deposits in the bound nitric oxide at the end of the chain. In the majority of trajectories, energy passing through the N?H bond at the terminal site leads to its subsequent bond rupture, thus producing a vibrationally excited nitric oxide in the region remote from the initial impact site.
Temperature Dependence of the Reaction HCl?+?OH?→?Cl?+?H2O between 140 and 1100?K
이종백,김도환 대한화학회 2019 Bulletin of the Korean Chemical Society Vol.40 No.2
Temperature dependence of the molecule-radical reaction HCl?+?OH ? Cl?+?H2O at temperatures between 140 and 1100?K is studied using a quasiclassical trajectory method. Potential energy surfaces are formulated using pair-wise additive two-body, nonadditive three-body, and four-body analytic forms and long-range interactions. At temperatures above 300?K, the reaction occurs by direct collisions and the calculated rate constant fits the Arrhenius equation kdir = 4.85?? 10?12 exp.(?631?± 10/T) cm3/molecule/s. At temperatures below 300?K, the reaction is driven by an attractive potential and occurs through the formation of a ClH?OH collision complex, which is sufficiently long-lived to enhance quantum mechanical tunneling of the H atoms. The sum of the direct and complex-mode reaction rates effectively describes the reaction occurring at temperatures in the 140?1100?K temperature range.
Dynamics of the Water Dimer + Nitric Oxide Collision
이종백,김유항,신형규 대한화학회 2017 Bulletin of the Korean Chemical Society Vol.38 No.2
Collision-induced intermolecular energy transfer and intramolecular vibrational redistribution in the collision of a water dimer and nitric oxide are studied by use of quasiclassical procedures. Intermolecular energy flow is shown to occur mainly through a direct-mode mechanism transferring relatively large amounts in strong collisions. About a quarter of the energy initially deposited in the dimer transfers to the ground state NO, while the rest redistributes among internal motions of the collision system. The main portion of initial energy deposited in the dimer redistributes in the stretches of the donor monomer through the 1:1 resonance followed by in the bend through the 1:2 resonance. Energy transfer from the excited NO to the ground-state dimer is equally efficient, transferring more than half the initial excitation to the donor monomer, the efficiency that is attributed to the internal modes operating as energy reservoirs. The hydrogen bond shares about 15% of the initial excitation stored in both dimer-to-NO and NO-to-dimer processes as a result of strong coupling of the hydrogen bond with the proton-donor OH bond of the monomer. A small fraction of collisions proceeds through a complex-mode mechanism and lead to NO dissociation, the dissociated O atom showing a propensity to form a new hydrogen bond.
Kinetics of BrO + NO → Br + NO2 Reaction
이종백,김유항,Hyung Kyu Shin 대한화학회 2016 Bulletin of the Korean Chemical Society Vol.37 No.3
Quasiclassical trajectory procedures are used to study the kinetics of BrO + NO → Br + NO2 over the temperature range 225–450 K. Analytical forms of interaction potential functions including the contributions of electrostatic and induction effects are used. The rate constant varies weakly but negatively with temperature. It decreases from 1.96 × 10−11 at 225 K to 1.06 × 10−11 at 450 K, the results fitting closely the Arrhenius form k( T ) = 6.15 × 10−12 exp(253/ T ) cm3/molecule/s. The rate constant at 300 K is 1.38 × 10−11. The electrostatic and induction effects contribute to the interaction of the reactants at large distance. These effects are dominated by charge-induced dipole interactions and lead to an increase of the kinetic energy of the relative motion, which is mainly responsible for the negative temperature dependence.
이종백 한국공업화학회 2002 한국공업화학회 연구논문 초록집 Vol.2002 No.0
최근에 액정성고분자는 높은 분자 배향성을 응용하여 고강도 재료에 많이 사용 되고 있다. 특히, Kevlar는 폴리아미드 액정상에서 얻어낸 섬유로, 방탄조끼, 정박 케이불 등에 특수한 용도로 다양하게 사용되고 있으며, 이러한 액정고분자의 대부분은 폴리에스테르계이다. 산업체에서 고분자 재료중에서 가장많이 사용하고 있는 재료중의 하나인 폴리우레탄에 대한 연구는 활발하게 진행되고 있지만 아직까지 기능성을 가진 액정 폴리우레탄에 대해서는 많은 연구가 진행되지 않고 있다. 최근에 폴리우레탄의 고성능화를 향상시키기 위해 여러 가지 구조의 액정성 폴리우레탄을 합성하여 메카니즘 규명에 대해서 연구되고 있다. 특히, 메소겐으로 비페닐기를 함유한 diol 과 여러 종류의 diisocyanate를 사용하여 합성한 플리우레탄에 대해서 액정성에 관하여 지속적으로 보고 한 적이 있다. 본 연구에서는 4,4'-Bis(9-hydroxynonoxy)biphenyl (BP9)를 새롭게 합성하여 여러 종류의 diisocyanate 즉, 2,6-tolylene diisocyanate (2,6-TDI), 2,5-tolylene diisocyanate (2,5-TDI), 2,4-tolylene diisocyanate (2,4-TDI), 1,4-phenylene diisocyanate (1,4-PDI), hexamethylene diisocyanate (HMD)을 사용하여 폴리우레탄을 합성한 결과 여러 종류의 액정성 나타내었다. 액정성에 관한 열적 성질에 관하여 연구하였다.