• Bulletin of the Korean Chemical Society
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• 제24권6호
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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 Photoscience
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• 제3권3호
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• pp.147-151
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• 1996

Dynamics of contact ion-pair between 1, 2, 4, 5-tetracyanobenzene anion and cation of biphenyl derivatives was investigated on the picosecond time scale. Solvent effect on the electron transfer was observed and electron transfer rates were examined using Marcus equation which contains distance dependence of the electron transfer rate in the frequency factor, along with the consideration of molecular shape. From the discussion based on disk model for molecular shape, contribution of interring torsional motion of biphenyl to the inner-sphere reorganization energy is strongly suggested, which leads to the physical explanation for the observed solvent effect on the rate of electron transfer.

• Tribology and Lubricants
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• 제18권2호
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• pp.143-146
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• 2002

The effects of contact configuration and kinematic motion on the wear of ultrahigh molecular weight polyethylene (UHMWPE) were investigated. Two different contact configurations were adopted for wear testing under the two different kinematic motions with un-irradiated UHMWPE specimens. Wear of UHMWPE pins against the linear reciprocating stainless steel disks was 8% higher than that against the uni-directional repeat pass rotating disks. Wear of UHMWPE disks moving in the linear reciprocating motion against stainless steel ball was 37% higher than that moving in the uni-directional repeat pass rotating motion. The results in this study show that the contact configuration and kinematic motion of sliding definitely affect the wear of UHMWPE through the differences in the contact stress states of UHMWPE.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 2001년도 제33회 춘계학술대회 개최
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• pp.100-104
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• 2001

The effects of contact configuration and kinematic motion on the wear of ultrahigh molecular weight polyethylene (UHMWPE) were investigated. Two different contact configurations were adopted for wear testing under the two different kinematic motions with un-irradiated UHMWPE specimens. Wear of UHMWPE pins against the linear reciprocating stainless steel disks was 8% higher than that against the uni-directional repeat pass rotating disks. Wear of UHMWPE disks moving in the linear reciprocating motion against stainless steel ball was 37% higher than that moving in the uni-directional repeat pass rotating motion. The results in this study show that the contact configuration and kinematic motion of sliding definitely affect the wear of UHMWPE through the differences in the contact stress states of UHMWPE.

• 대한화학회지
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• 제28권1호
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• pp.34-40
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• 1984

라만 분광법을 사용하여 순수한 액체 상태의 $C_6F_6$의 재배치 운동을 연구하였다. 라만 스펙트럼 중 ${\nu}_2$와 ${\nu}_16$ 밴드를 선정하여 그 모습을 293~333K온도 범위에서 측정하였다. 분자의 주대칭축($C_{6-}$축)의 회전 및 스핀운동에 관한 회전 확산 상수 ($D_{\bo}$, $D_{\parallel}$)가 온도의 함수로써 결정되었으며 이로부터 $C-6F_6$의 재배치운동은 명백히 비등방적임을 알게 되었다. 실험 결과를 유체역학적 모델로 분석하여 본 결과 주대칭축의 회전운동은 확산적이며 스핀운동은 관성적이라는 것이 밝혀졌다.

• Bulletin of the Korean Chemical Society
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• 제23권2호
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• pp.245-252
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• 2002

The computationally simple quantum mechanical method (VSCF-DWB-IOS) has been applied to studying the Ar-$CO_2$ vibrational predissociation phenomenon. The new methodology utilizes the vibrational self-consistent field method to determine the vibrational structure of the van der Waals complex, the distorted-wave Born approximation for dissociating process, and the infinite-order sudden approximation for the continuum dissociating product of $CO_2$. The dissociation due to the coupling of the symmetric stretching vibrational motion of $CO_2$ with the motion of the Ar van der Waals mode has been extensively investigated. The lifetimes of transient excited vibrational states, linewidths of absorption peak, and the rotational state distributions of the product, $CO_2$ have been computed. It has been found that the lifetime of the Ar-$CO_2$ in excited vibrational state is very long compared with that of triatomic van der Waals complexes and the product $CO_2$ carries a major portion of dissociation energy as a rotational energy.

• 한국안전학회지
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• 제6권3호
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• pp.27-34
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• 1991

이 논문은 폴리에틸렌 필름을 염소처리해서 부분방전에 대한 내산화폭성 및 염소처리필름과 ${\gamma}$선조사 필름의 분자운동에 대해 조사한 것이다. 1. 열소처리한 PE 필름의 표면을 연마해서 C-Cl 이 10 $\mu$m깊이까지 분포하고 있음을 알았다. 2. 염소화가 진전하면 결정화도가 감소하며 가교가 발생한다. 3. 염소화 PE는 부분 방전에 의해 생기는 오존의 산화를 억제하고, 자신은 결합했던 염소를 잃는다. 4. 염소처리를 행하며 PE 의 CH2 주쇄의 운동인 ${\gamma}$ 흡수가 염소치환에 의해 감소한다.

• 천문학회지
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• 제19권1호
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• pp.33-49
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• 1986

Radial distribution of internal density has been determined for thirteen subclouds in the three giant molecular cloud complexes accompanying Mon OB1, Mon OB2 and CMa OB1 associations, We modeled their radial density structures with the density distribution of isothermal gas spheres. Most of the subclouds, nine out of the thirteen, are well described by isothermal spheres of single component; while the rest four require an additional component. Total mass and potential energy of each subcloud are also derived from the radial density structure; thermal energy and internal velocity dispersion required for sustaining the density structure are deduced from the isothermal gas model. Our derived masses of the clouds are comparable to the values determined by Blitz (1978) under LTE assumption. This agreement suggests that the correction factor for non-LTE effect on mass-estimate is not far from unity. The ratio of the gravitational potential energy to the kinetic energy of thermal motion is as large as 250; hence the thermal motion alone cannot support these clouds against the gravity. Being supported by turbulence motion with velocities of six to seven times the thermal velocity, the clouds of one-component type seem to be in equilibrium with the gravity; while the clouds of two-component type are likely to be in the stage of gravitational collapse.

• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 2006년도 정기 학술대회 논문집
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• pp.389-394
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• 2006

Fully flexible cell preserves Hamiltonian in structure, so the symplectic time integrator is applied to the equations of motion. Primarily, generalized leapfrog time integration (GLF) is applicable, but the equations of motion by GLF have some of implicit formulas. The implicit formulas give rise to a complicate calculation for coding and need an iteration process. In this paper, the time integration formulas are obtained for the fully flexible cell molecular dynamics simulation by using the splitting time integration. It separates flexible cell Hamiltonian into terms corresponding to each of Hamiltonian term, so the simple and completely explicit recursion formula was obtained. The explicit formulas are easy to implementation for coding and may be reduced the integration time because they are not need iteration process. We are going to compare the resulting splitting time integration with the implicit generalized leapfrog time integration.

• Bulletin of the Korean Chemical Society
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• 제19권10호
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• pp.1068-1072
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.