• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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• pp.63.2-63.2
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• 2015

Controlling and sensing spin states of magnetic molecules such as metallo-porphyrins at the single molecule level is essential for spintronic molecular device applications. Axial coordinations of diatomic molecules to metallo-porphyrins also play key roles in dynamic processes of biological functions such as blood pressure control and immune response. However, probing such reactions at the single molecule level to understand their physical mechanisms has been rarely performed. Here we present on our single molecule association and dissociation experiments between diatomic and metallo-porphyrin molecules on Au(111) describing its adsorption structures, spin states, and dissociation mechanisms. We observed bright ring shapes in NO adsorbed metallo-porphyrin compelxes and explained them by considering tilted binding and precession motion of NO. Before NO exposure, Co-porphryin showed a clear zero-bias peak in scanning tunneling spectroscopy, a signature of Kondo effect in STS, whereas after NO exposures it formed a molecular complex, NO-Co-porphyrin, that did not show any zero-bias feature implying that the Kondo effect was switched off by binding of NO. Under tunneling junctions of scanning tunneling microscope, both positive and negative energy pulses. From the observed power law relations between dissociation rate and tunneling current, we argue that the dissociations were inelastically induced with molecular orbital resonances. Our study shows that single molecule association and dissociation can be used to probe spin states and reaction mechanisms in a variety of axial coordination between small molecules and metallo-porphyrins.

• Bulletin of the Korean Chemical Society
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• 제24권6호
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• pp.712-716
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• 2003

The semi-diabatic potential energy surfaces (PESs) of the excited states of polyatomic molecules can be constructed for use in ab initio molecular dynamics (AIMD) studies by relying on the continuity of the electronic energy, oscillator strength, and spherical extent of an excited state along with first derivatives of these quantities as computed by using the equation-of-motion coupled-cluster (EOM-CC) method. The semidiabatic PESs of both the π → $π^*$ valence excited state and the 3s-type Rydberg state of ethylene are presented and discussed in this paper, in conjunction with some of the AIMD results we obtained for these states.

• 멤브레인
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• 제29권1호
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• pp.37-43
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• 2019

본 연구에서는 분자동역학에서 원자의 움직임을 정의하는 가장 중요한 요소인 force-field가 실제 고분자 및 기체 분자의 움직임에 어떠한 영향을 주는지 알아보고자 하였다. Repeat unit과 고분자 구조는 본 연구에서 사용된 5종의 force-field 에서 모두 정상적으로 작용을 하였고, 최종 고분자 3D 모델에서 고분자 linear chain의 분포에서도 큰 차이를 보이지 않았다. 그러나 실제 기체 분자의 움직임은 매우 다른 경향을 나타내었으며, 이는 같은 functional form을 사용하는 COMPASS와 pcff 에서도 관찰되었다. 따라서 동일한 구조라고 하더라도 기체 분자의 운동은 시간에 따라 지속적으로 force-field의 영향 하에서 움직이기 때문에, 고분자 linear chain과 같은 거대 분자에 비하여 그 영향을 훨씬 크게 받는다는 것을 알 수 있으며, 결론적으로 서로 다른 force-field의 사용 시에는 결과 비교에 있어서도 매우 신중을 기해야 할 것이다.

• 한국고분자학회:학술대회논문집
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• 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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• pp.305-305
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• 2006

The molecular structure and dynamics of inclusion compounds (ICs) consisting of n-perfluoroalkane (PFA) guests and ${\Box}-cyclodextrin$ (${\Box}-CD$) host were investigated using $^{19}F$ magic angle spinning (MAS) and $^{1}H{\to}^{19}F$ cross polarization (CP) / MAS NMR spectroscopy with the aid of thermal analyses, FT-IR spectroscopy, X-ray diffraction, and $^{1}H{\to}^{19}F$ CP/MAS technique revealed that $C_{9}F_{20}$ molecules included in ${\Box}-CD$ undergo vigorous molecular motion and partly come out of the ${\Box}-CD$ channel above $80^{\circ}C$. In case of $C_{20}F_{42}/{\Box}-CD$, an exothermic peak is observed by differential scanning calorimetry (DSC) at ca. $40^{\circ}C$ which suggests that ${\Box}-CD$ molecules become mobile and commence rearrangements that form more ordered structures at higher temperatures.

• Bulletin of the Korean Chemical Society
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• 제21권3호
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• pp.310-316
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• 2000

Molecular dynamics simulation studies for thermotropic liquid crystalline systems conposed of rodlike molecules with 6 Lennard-Jones interaction sites wre performed in NPT ensemble. Within the range of temperature studied, the system exhibited isotropic and smectic phase. For the characterization of the smectic phase, we examined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and transverse components to the director, and other orientational correlation function, its longitudinal and transverse components to the director, and other orientational correlation functions. In the smectic A phase, our results showed a large anisotropy in translational motion (i.e.,$D_⊥ >> D_∥$), and the decay of the collective orientational correlation function of rank two became slower than that of the single particle orientational correlation function of rank one. Comments on the spontaneous growth of orientational order directly from the isotropic phase are given.

• 한국광학회:학술대회논문집
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• 한국광학회 2003년도 제14회 정기총회 및 03년 동계학술발표회
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• pp.198-198
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• 2003

Two microscopic particles irradiated by light field influence each other by the forces coursed by the dipole-dipole interaction. The interaction changes also the resonance frequencies of the particles. We show that the dipole forces between atoms, molecules or dielectric particles irradiated by laser light play an important role at distances between the particles about or less the light wavelength. We discuss the properties of the near-field forces, including their dependence on direction and polarization of the laser light. We conclude that the near-field forces can be responsible for farmation of dimers in dense atomic gases. The near-field forces can be also used for control the motion of dielectric particles on micro and nanometer scale.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년도 학술대회
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년 추계학술대회논문집
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 1998년도 하계종합학술대회논문집
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• pp.327-330
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• 1998

In this theory, we explained the impossibility of the motion or miving of the hole that has been recognized to be a carrier, by giving some fundamental reasons. We treated energy gap and impurity concentration, in p- and n-type region, as functions of the mobility that is one of te factors which determine current quantity, and analyzed the primary electron theory as a carrier by introducing 2 hypotheses.

• 멤브레인
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• 제4권2호
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• pp.96-105
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• 1994

이 논문은 거대전하고분자의 막전달 현상을 위한 이론적 모델을 연구하는데 있다. 전기적 힘에 의한 전하고분자 물질의 형상은 빠르게 곧게 뻗으면서 진행되며, 곧게 뻗는 시간과 길이는 막 전달의 동적현상을 이해하는데 도움을 주고 있다. 빠르게 곧게 뻗을 때, 전하고분자의 두 끝이 전기힘 방향으로 동시에 끌리는 현상이 일어난다. 이같은 형식의 이해는 거대전하고분자의 막분리를 이해하는데 도움을 주고 있다.