• 한국정보디스플레이학회:학술대회논문집
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• 2006.08a
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• pp.371-374
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• 2006

We developed new quantum chemical molecular dynamics and kinetic Monte Carlo programs to simulate the destruction processes of MgO protecting layer in plasma display panel. Our simulation results proposed that MgO(111) surface with nano-dot structures covered by (001) facets has the highest stability, which is against the previous knowledge. The formation of nano-dot structures on the MgO(111) surface covered by (001) facets was found to be the reason for the high stability of the MgO(111) surface. Furthermore, the effect of grain boundary on the stability of MgO surfaces was also clarified.

• 한국정보디스플레이학회:학술대회논문집
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• 2008.10a
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• pp.1441-1444
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• 2008

We developed ultra-accelerated quantum chemical molecular dynamics and spectroscopic characterization simulators for development of PDP materials. By combination of these simulators, realistic structure of PDP materials is drawn on the computer. Furthermore, based on the structures, various properties such as cathode luminescence spectrum and secondary electron emission, is successfully evaluated. The strategy of "Experiment integrated Computational Chemistry" using developed simulators will presented that has the potential in being powerful tool for designing the PDP materials.

• Bulletin of the Korean Chemical Society
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• v.27 no.12
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• pp.1997-2001
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• 2006

The photodissociation dynamics of formic acid (HCOOH) at 206 nm have been investigated from rotationally resolved laser induced fluorescence spectra of OH ($^2\Pi$) fragments produced exclusively in the ground state. From the spectra, the rotational energy of the fragments was measured to be $820\;{\pm}\;50\;cm^{-1}$. The translational energy released in the products, which is 87% of the total available energy of the system, was also measured from analyses of the Doppler profiles. Joining these data with quantum chemical molecular orbital calculations, we have concluded that the dissociation should take place along the S1 surface with an exit channel barrier and also that the energy partitioning is determined at the exit channel.

• Bulletin of the Korean Chemical Society
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• v.31 no.9
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• pp.2581-2587
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• 2010

Nitration of tyrosine and tryptophan residues is common in cells under nitrative stress. However, physiological consequences of protein nitration are not well characterized on a molecular level due to limited availability of the 3D structures of nitrated proteins. Molecular dynamics (MD) simulation can be an alternative tool to probe the structural perturbations induced by nitration. In this study we developed molecular mechanics parameters for 3-nitrotyrosine (NIY) and 6-nitrotryptophan (NIW) that are compatible with the AMBER-99 force field. Partial atomic charges were derived by using a multi-conformational restrained electrostatic potential (RESP) methodology that included the geometry optimized structures of both $\alpha$- and $\beta$-conformers of a capped tripeptide ACE-NIY-NME or ACE-NIW-NME. Force constants for bonds and angles were adopted from the generalized AMBER force field. Torsional force constants for the proper dihedral C-C-N-O and improper dihedral C-O-N-O of the nitro group in NIY were determined by fitting the torsional energy profiles obtained from quantum mechanical (QM) geometry optimization with those from molecular mechanical (MM) energy minimization. Force field parameters obtained for NIY were transferable to NIW so that they reproduced the QM torsional energy profiles of ACE-NIW-NME accurately. Moreover, the QM optimized structures of the tripeptides containing NIY and NIW were almost identical to the corresponding structures obtained from MM energy minimization, attesting the validity of the current parameter set. Molecular dynamics simulations of thioredoxin nitrated at the single tyrosine and tryptophan yielded well-behaved trajectories suggesting that the parameters are suitable for molecular dynamics simulations of a nitrated protein.

• Bulletin of the Korean Chemical Society
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• v.21 no.5
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• pp.465-470
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• 2000

The conformations and energies of p-tert-butylcalix[4] crown-6-ether (1) and its alkyl ammonium complexes have been simulated by AM1 semi-empirical quantum mechanics and molecular mechanics calculations using a variety of forcefields (MM2, MM+, CVFF). We performed molecular dynamics calculations to simulate the behavior of these coplexes primartily focusing on the three representative conformations (cone, partial cone, 1,3-alternate) of host molecule 1. When we performed AM1 semi-empirical and molecular mechanics calculations, the one conformation was generally found to be most stable for all the employed calculation methods. The primary binding site of host 1 for the recognition of alkyl ammonium guests was confirmed to be the central part of the crown moiety. The complexation enthalpy calculations revealed that the alkyl amonium cations having smaller and linear alkyl group showed the better complexation efficiencies when combined with p-tert-butylcalix[4]crown-6-ether, that is in satisfactory agreement with the experimental results.

• Rapid Communication in Photoscience
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• v.5 no.2
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• pp.18-20
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• 2016

Through quantum chemical means, we inspect the energetics of the singlet oxygen formation with fluorescent proteins in their triplet excited states. By placing an oxygen molecule at varying distances, we discover that the energetic driving force for the singlet oxygen formation does not depend strongly on the chromophore $-O_2$ distance. We also observe that the chromophore vibrations contribute much to the energy gap modulation toward the surface crossing. Based on our computational results, we try to draw a series of rationalizations of different photostabilities of different fluorescent proteins. Most prominently, we argue that the chance of encountering a surface crossing point is higher with a protein with a lower photostability.

• Nuclear Engineering and Technology
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• v.56 no.3
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• pp.893-899
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• 2024

In a secondary cooling system of a sodium-cooled fast reactor (SFR), rapid detection of hydrogen due to sodium-water reaction (SWR) caused by water leakage from a heat exchanger tube of a steam generator (SG) is important in terms of safety and property protection of the SFR. For hydrogen detection, the hydrogen detectors using atomic transmission phenomenon of hydrogen within Ni-membrane were used in Japanese proto-type SFR "Monju". However, during the plant operation, detection signals of water leakage were observed even in the situation without SWR concerning temperature up and down in the cooling system. For this reason, the study of a new hydrogen detector has been carried out to improve stability, accuracy and reliability. In this research, the authors focus on the difference in composition of hydrogen and the difference between the background hydrogen under normal plant operation and the one generated by SWR and theoretically estimate the hydrogen behavior in liquid sodium by using ultra-accelerated quantum chemical molecular dynamics (UA-QCMD). Based on the estimation, dissolved H or NaH, rather than molecular hydrogen (H₂), is the predominant form of the background hydrogen in liquid sodium in terms of energetical stability. On the other hand, it was found that hydrogen molecules produced by the sodium-water reaction can exist stably as a form of a fine bubble concerning some confinement mechanism such as a NaH layer on their surface. At the same time, we observed experimentally that the fine H₂ bubbles exist stably in the liquid sodium, longer than previously expected. This paper describes the comparison between the theoretical estimation and experimental results based on hydrogen form in sodium in the development of the new hydrogen detector in Japan.

• Journal of the Korean Chemical Society
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• v.52 no.1
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• pp.7-15
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• 2008

Molecular motion influencing the absorption spectrum of a chromophore in liquid is theoretically described by a quantum mechanical time correlation function. In the present paper, we developed a theoretical method to calculate such a quantum mechanical time-correlation function from a classical time-correlation function using semi-classical approximations. The calculated time-correlation function was combined with the second order cumulant expansion method to calculate the absorption spectrum of nile blue in acetonitrile. Reasonably good agreement with experimental spectrum was obtained. From the comparison with experimental spectrum, we concluded that the time scale of solvation dynamics of the system should be longer then 1ps and the first shell of solvent is the major contribution to the solvation dynamics.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.809-817
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• 2012

The resonance structure of the preionization spectrum of $H_2$ in the region immediately above its ionization threshold, ($^2{\sum}_{g}^{+}$, $\nu^+=0$, $N^+=0$) converging toward its rotationally excited ($\nu^+=0$, $N^+=2$) limit, is complicated due to perturbation by the vibrationally excited levels $7_{p\pi}\;v=1$ and $57_{p\pi}\;v=2$. The spectra of interlopers are separated from the rotationally preionizing Rydberg series to allow analysis of this complex resonance structure. Although only two vibrationally excited levels perturb the rotational preionization spectrum, at least 6 interloper Rydberg series participate in the complex spectrum over most of its energy range and more interloper series participate at a narrow range around $124500cm^{-1}$ in the spectrum. To allow handling of an arbitrary number of interloper series, MATLAB$^{(R)}$'s symbolic operation is used to perform on-the-fly formulation.

• Bulletin of the Korean Chemical Society
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• v.32 no.2
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• pp.510-514
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• 2011

Photodissociation dynamics of allyl alcohol ($H_2C$=CH-$CH_2OH$) has been investigated at 205 - 213 nm along the UV absorption band by measuring rotationally-resolved laser-induced fluorescence spectra of OH radicals. Observed energy partitioning of the available energy among products at all photon energies investigated was similar and the barrier energy for OH production is about 574.7 kJ/mol from the OH yield measurements. The potential energy surfaces for the $S_0$, $T_1$, and $S_1$ excited states along the dissociation coordinate were obtained by ab initio quantum chemical calculations. The observed energy partitioning was successfully modeled by the "barrier-impulsive model" with the reverse barrier and the geometry obtained by the calculated potential energy surfaces. The dissociation takes place on the $T_1$ excited state potential energy surface with an energy barrier in the exit channel and a large portion of the photon energy is distributed in the internal degrees of freedom of the polyatomic products.