• Bulletin of the Korean Chemical Society
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• v.33 no.10
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• pp.3285-3292
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• 2012

The interaction of thiazole drug with (6,0) zigzag single-walled boron nitride nanotube of finite length in gas and solvent phases was studied by means of density functional theory (DFT) calculations. In both phases, the binding energy is negative and presenting characterizes an exothermic process. Also, the binding energy in solvent phase is more than that the gas phase. Binding energy corresponding to adsorption of thiazole on the BNNT model in the gas and solvent phases was calculated to be -0.34 and -0.56 eV, and about 0.04 and 0.06 electrons is transferred from the thiazole to the nanotube in the phases. The significantly changes in binding energies and energy gap values by the thiazole adsorption, shows the high sensitivity of the electronic properties of BNNT towards the adsorption of the thiazole molecule. Frontier molecular orbital theory (FMO) and structural analyses show that the low energy level of LUMO, electron density, and length of the surrounding bonds of adsorbing atoms help to the thiazole adsorption on the nanotube. Decrease in global hardness, energy gap and ionization potential is due to the adsorption of the thiazole, and consequently, in the both phases, stability of the thiazole-attached (6,0) BNNT model is decreased and its reactivity increased. Presence of polar solvent increases the electron donor of the thiazole and the electrophilicity of the complex. This study may provide new insight to the development of functionalized boron nitride nanotubes as drug delivery systems for virtual applications.

• Journal of the Korean Chemical Society
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• v.48 no.2
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• pp.123-128
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• 2004

Quantum chemical quantities, enthalpy of formation(${\Delta}H_f$), HOMO and LUMO energy, and dipole moment(${\mu}_D$) were acquired by AM1, PM3, and ZINDO/1 methods for polyamines and imidazole derivatives. The investigation of the inhibitory activity on some Ni(II) complexes with polyamines and imidazole derivatives is performed by ZINDO/1 calculations. It was found that experimental inhibitory activity(IA) appeared when the value of net charge and enthalpy of formation were over 0.03 and -300 eV, respectively for Ni(II) complexes. These results showed that the Ni(II) complexes have exception on the following very unstable compounds: square pyramidal [Ni(dpt)(tn)])]$^{2+}$(dpt=3,3'-diaminodipropylamine)(tn=1,3-diaminopropane) and distorted tetrahedral [Ni(N-PropIm))$_2$(NCS))$_2$](N-PropIm=N-Propylimidazole).

• Journal of the Korean Chemical Society
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• v.59 no.1
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• pp.9-17
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• 2015

The density functional theory (DFT) calculations on $(H_2O)_n@C_{60}$, (n=1-10) complexes have been performed to elucidate hydrogen interaction between fullerene and water clusters. The optimized geometries, harmonic vibrational frequencies, and binding energies are predicted at various levels of theory. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. We also compare the H-bond interaction between $(H_2O)_n$ and $(H_2O)_n@C_{60}$, (n=1-10) clusters.

• 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.

• The Journal of Korean Institute of Communications and Information Sciences
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• v.25 no.1B
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• pp.8-14
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• 2000

This paper analyzes and accesses the gain of optically pumped surface-normal MQW optical amplifiers. The proposed amplifiers have the advantage of polarization independence, high coupling efficiency to and from optical fibers, and flexibility of operating wavelength. We analyzed the gain characteristics of 100 - 200-period MQWs and verified the dependence of a strained lattice and selective doping. Theoretical analysis of such MQWs showsa single-pass gain of 3 dB with broad operation bandwidth. A single-pass gain of 2.6 dB is obtained experimentally in an InGaAs/InGaAlAs MQW amplifier, which is compared with calculations. The use of Fabry-Perot interferometer (FPI) structure in an optical amplifier is a useful way to increase the gain, but causes a problem of narrow operation bandwidth when the single-pass gain is low. Therefore, a single-pass gain above 2to 3 dB is a prerequisite to achieve both a high gain and moderate operation bandwidth in FPI-structured opticalamplifiers. We have designed an FPI-structured surface-normal optical amplifier both with a high gain of broad operation bandwidth of 4.6mm, when a single-pass gain is 3 dB.

• Bulletin of the Korean Chemical Society
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• v.32 no.3
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• pp.988-992
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• 2011

$CO_2$ adsorption on mineral sorbents has a potential to sequester $CO_2$. This study used a density functional theory (DFT) study of $CO_2$ adsorption on barium oxide (BaO) in the presence of $H_2O$ to determine the role of $H_2O$ on the $CO_2$ adsorption properties on the ($2{\times}2$; $11.05\;{\AA}{\times}11.05\;{\AA}$) BaO (100) surface because BaO shows a high reactivity for $CO_2$ adsorption and the gas mixture of power plants generally contains $CO_2$ and $H_2O$. We investigated the adsorption properties (e.g., adsorption energies and geometries) of a single $CO_2$ molecule, a single $H_2O$ molecule on the surface to achieve molecular structures and molecular reaction mechanisms. In order to evaluate the coordinative effect of $H_2O$ molecules, this study also carried out the adsorption of a pair of $H_2O$ molecules, which was strongly bounded to neighboring (-1.91 eV) oxygen sites and distant sites (-1.86 eV), and two molecules ($CO_2$ and $H_2O$), which were also firmly bounded to neighboring sites (-2.32 eV) and distant sites (-2.23 eV). The quantum mechanical calculations show that $H_2O$ molecule does not influence on the chemisorption of $CO_2$ on the BaO surface, producing a stable carbonate due to the strong interaction between the $CO_2$ molecule and the BaO surface, resulting from the high charge transfer (-0.76 e).

• Journal of Radiation Protection and Research
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• v.42 no.1
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• pp.16-20
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• 2017

Background: The design of deuteron accelerator neutron source facilities requires reliable yield estimation of gamma-rays as well as neutrons from deuteron-induced reactions. We have so foar measured systematically double-differential thick target neutron yields (DDTTNYs) for carbon, aluminum, titanium, copper, niobium, and SUS304 targets. In the neutron data analysis, the events of gamma-rays taken simultaneously were treated as backgrounds. In the present work, we have re-analyzed the experimental data for a thick carbon target with particular attention to gamma-ray events. Materials and Methods: Double-differential thick target gamma-ray yields from carbon irradiated by 5 and 9 MeV deuterons were measured using an NE213 liquid organic scintillator at the Kyushu University Tandem accelerator Laboratory. The gamma-ray energy spectra were obtained by an unfolding method using FORIST code. The response functions of the NE213 detector were calculated by EGS5 incorporated in PHITS code. Results and Discussion: The measured gamma-ray spectra show some pronounced peaks corresponding to gamma-ray transitions between discrete levels in residual nuclei, and the measured angular distributions are almost isotropic for both the incident energies. Conclusion: PHITS calculations using INCL, GEM, and EBITEM models reproduce the spectral shapes and the angular distributions generally well, although they underestimate the absolute gamma-ray yields by about 20%.

• Journal of the Korean Electrochemical Society
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• v.16 no.3
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• pp.177-183
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• 2013

As the development of available binder in the harsh conditions is needed, we propose the proper binder for high-voltage lithium-ion secondary batteries based on the quantum chemistry modeling. The optimized structures, HOMO (Highest Occupied Molecular Orbital) energies and ionization potentials of 4 binders, which were considered from monomer to tetramer, were investigated by the semi-empirical and DFT (Density Functional Theory) calculations. The results show that the ionization potential values by calculation tend to be close to the oxidation potentials from the measurement of linear sweep voltametry (LSV). The order of oxidative resistance from high value to low value is following: poly(hexafluropropylene), poly(vinylidene fluoride), poly(methyl acrylate) and poly(acryl amide). Also these results correspond with the experimental values. Thus, we find the reason why HOMO (Highest Occupied Molecular Orbital) energy of PHFP has the highest value than other binders by analysis of HOMO orbital structures.

• ALGAE
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• v.32 no.1
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• pp.75-86
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• 2017

Polysaccharides of marine algae exhibit different structural characteristics and interesting biological functions. In this study, crude polysaccharides (CP) of eleven Sri Lankan marine algae obtained through hot water extraction and ethanol precipitation were investigated for DPPH, alkyl, and hydroxyl radical scavenging activities using electron spin resonance spectrometry and for intracellular reactive oxygen species scavenging activity in the Chang liver cell line. Characterization of CPs was done by Fourier transform infrared (FTIR) spectroscopy and by analysis of the monosaccharide composition. Time-dependent density functional theory quantum-chemical calculations at the RB3LYP/6-31G(d,p) level for constructed dimeric units of the corresponding polysaccharides were used to resolve the FTIR spectra. CPs from Chnoospora minima showed the highest DPPH and alkyl radical scavenging activities and higher intracellular reactive oxygen species scavenging effects for both AAPH and $H_2O_2$ induced ROS production in "Chang" cells. The major polysaccharide constituent in C. minima CP was identified as fucoidan and it displayed a higher sulfate content. The degree of sulfation of these polysaccharides suggests a positive correlation with the observed antioxidant properties.

• Journal of the Korean Physical Society
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• v.73 no.10
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• pp.1420-1430
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• 2018

We investigate an entangled system, which is analogous to a composite system of a black hole and Hawking radiation. If Hawking radiation is well approximated by an outgoing particle generated from pair creation around the black hole, such a pair creation increases the total number of states. There should be a unitary mechanism to reduce the number of states inside the horizon for black hole evaporation. Because the infalling antiparticle has negative energy, as long as the infalling antiparticle finds its partner such that the two particles form a separable state, one can trace out such a zero energy system by maintaining unitarity. In this paper, based on some toy model calculations, we show that such a unitary tracing-out process is only possible before the Page time while it is impossible after the Page time. Hence, after the Page time, if we assume that the process is unitary and the Hawking pair forms a separable state, the internal number of states will monotonically increase, which is supported by the Almheiri-Marolf-Polchinski-Sully (AMPS) argument. In addition, the Hawking particles cannot generate randomness of the entire system; hence, the entanglement entropy cannot reach its maximum. Based on these results, we modify the correct form of the Page curve for the remnant picture. The most important conclusion is this: if we assume unitarity, semi-classical quantum field theory, and general relativity, then the black hole should violate the Bekenstein-Hawking entropy bound around the Page time at the latest; hence, the infinite production arguments for remnants might be applied for semi-classical black holes, which seems very problematic.