• 한국고분자학회:학술대회논문집
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• 한국고분자학회 2006년도 IUPAC International Symposium on Advanced Polymers for Emerging Technologies
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• pp.162-163
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• 2006

Control over surface induced self-assembly of electronically active pi-conjugated molecules provides great opportunities to fine-tune and optimize their electrical properties in organic electronics. In this study, with the aim of enhancing the electrical performances by promoting surface induced two-dimensional self-assembly in representative pi-conjugated molecules such as poly (3-hexylthiophene) and pentacene, we have controlled the intermolecular interaction at the interface between pi-conjugated molecules and substrate by using self-assembled monolayers functionalized with various groups. We will discuss the dependency of pi-conjugated molecules on the specific properties of the substrate surface and the effect of surface induced self-assembly on electrical performances in organic transistors.

• Interaction and multiscale mechanics
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• 제4권3호
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• pp.219-237
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• 2011

Recent advances in scientific computing enable the full atomistic simulation of DNA molecules. However, there exists length and time scale limitations in molecular dynamics (MD) simulation for large DNA molecules. In this work, a two-level homogenization of DNA molecules is proposed. A wavelet projection method is first introduced to form a coarse-grained DNA molecule represented with superatoms. The coarsened MD model offers a simplified molecular structure for the continuum description of DNA molecules. The coarsened DNA molecular structure is then homogenized into a three-dimensional beam with embedded molecular properties. The methods to determine the elasticity constants in the continuum model are also presented. The proposed continuum model is adopted for the study of mechanical behavior of DNA loop.

• Journal of Advanced Marine Engineering and Technology
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• 제28권3호
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• pp.441-450
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• 2004

The velocity distribution of gas molecules from the experimental results was confirmed as the same with the Maxwell-Boltzmann's theoretical results within the experimental error. This study is on the realization of the Maxwell-Boltzmann's velocity distribution of gas molecules by the molecular dynamics(MD) method. The Maxwell-Boltzmann's velocity distribution of gas molecules is extremely important to confirm the equilibrium state because the properties of a thermodynamic system shall be obtained from the system's equilibrium configuration in the MD method. This study is the first trial in the successive researches to calculate the properties of a thermodynamic system by the computer simulations. We confirmed that the maxwell-boltzmann's velocity distribution is developed in some transient time after starting a simulation and dependent on the size of a system. Also it is found that the velocity distribution has no relation with an initial configuration of gas molecules.

• Bulletin of the Korean Chemical Society
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• 제23권5호
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• pp.699-704
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• 2002

We characterized nanoelectrode arrays prepared from self-assembled monolayers (SAMs) by adsorption from a solution containing thiolated $\beta$-cyclodextrin ($\beta$-CD) and n-alkanethiol on the gold electrode surface, using electrochemical methods. While the framework, the n-hexadecanethiol SAM, effectively blocked electron transfer between the electrode surface and solution-phase redox probe molecules, the $\beta$-CD cavities isolated in the forests of n-hexadecanethiol molecules were shown to act as an ultramicroelectrode array. The shapes of cyclic voltammograms of probe molecules were related to the number densities of $\beta$-CD molecules within the monolayer films. Probe molecules that have the correct combination of physical and chemical characteristics were shown to effectively penetrate the framework through the $\beta$-CD pores and exchange electrons with the electrode surface.

• Journal of Photoscience
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• 제8권2호
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• pp.79-82
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• 2001

2-(p-Diethylaminostyryl)pyrrole (I) and 2-[5-diethylaminothienyl]vinyl]pyrrole (II) derivatives with systematic variation of the acceptors have been synthesized and their first hyperpolarizabilities were measured. The $\beta$ values increased systematically as the aromatic resonance energy decreased. Moreover, the value of $\beta$ for the former increased gradually as the acceptor strength increased. The opposite trend observed in the latter series of compounds has been attributed to the distorted structure caused by the steric hindrance between the N-methyl group and the acceptor moiety.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2012년도 제42회 동계 정기 학술대회 초록집
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• pp.280-280
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• 2012

We examined ammonia diffusion on the surface of amorphous ice film through the measurement of decreasing residual quantity of $NH_3$ molecules compared to $H_2O$. The populations of $NH_3$ molecules on the surface of amorphous ice were monitored by using the techniques of temperature programmed reactive ion scattering (TPRIS) method. The ratio of intensity between ammonia and water was examined as a function of time at controlled temperature. When ammonia molecules were externally added onto an ice film at a temperature of 80 K, ammonia coverage with regard to ice was 0.12-0.16 ML. The intensity of ammonia molecules on the surface of ice decreased as time increased and the extent of decreased intensity of ammonia increased as controlled temperature increased. Moreover, energy barrier was estimated to be $51kJmol^{-1}$ on amorphous ice film. The results of the experiment indicate that ammonia molecules have a property of vertical diffusion into amorphous ice and the energy barrier of ammonia diffusion into bulk of ice is higher than that of hydrogen bonding.

• Bulletin of the Korean Chemical Society
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• 제27권2호
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• pp.169-184
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• 2006

A review is made on the chemical vapor deposition polymerization (CVDP) of insoluble and infusible poly(arylenevinylene)s and its applications to nanoscience. Poly(p-phenylenevinylene) (PPV), poly(naphthylenevinylene)s, poly(2,5-thinenylenevinylene) (PTV), and other homologous polymers containing oligothiophenes could be prepared by the CVDP method in the form of films, tubes, and fibers of nano dimensions. They would be readily converted to graphitic carbons of different structures by thermal treatment. Field emission FE) of carbonized PPV nanotubes, photoconductivity of carbonized PPV/PPV bilayer nanotubes and nanofilms also were studied.

• 한국생물물리학회:학술대회논문집
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• 한국생물물리학회 2003년도 정기총회 및 학술발표회
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• pp.79-79
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• 2003

SHG (Second harmonic generation) can be used to probe the surface of centrosymmetric particles suspended in bulk isotropic solution, because it is forbidden in centrosymmetric media under the dipole approximation. Using this technique, we can study the transport dynamics of small organic dye molecules across liposome bilayers. Because molecules adsorbed on the outer layer are in opposite direction with that on the inner layer by symmetry, the SH field is proportional to the difference between the number density of dye molecules on both sides of the bilayer, and the time dependence of the SH intensity is related to the time constant of the molecular transportation of dye molecules across liposome bilayers.

• Bulletin of the Korean Chemical Society
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• 제25권1호
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• pp.31-32
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• 2004

• Bulletin of the Korean Chemical Society
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• 제15권9호
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• pp.774-776
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• 1994

Ab initio studies of simple model systems for the carboxypeptidase A active site indicate that penta-and hexa-coordinate Zn(II) complexes have comparable structural stabilities. These facile coordination structures can be responsible for the catalytic role. Although the hexa-coordinate Zn(II) complex is more stable in enthalpy than the penta-coordinate Zn(II) complex, the entropy effect makes the latter as stable as or slightly more stable in free energy than the former.