• 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.

• Polymer(Korea)
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• v.26 no.2
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• pp.245-252
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• 2002

Thermodynamics and gas transport properties of polymethylmethacrylate (PMMA) blends with polyvinylmethylether (PVME) containing various amount of poly (styrene-b-methylmethacrylate) copolymer (P(S-b-MMA)) as a compatibilizer were studied. To extract interaction energies of binary pairs involved in the blends from the phase separation temperatures using an equation-of-state theory, PVME blends with methylmethacrylate copolymers containing various amount of styrene (SMMA) were prepared. PVME formed miscible blends with methylmethacrylate copolymers containing more than 70 wt% styrene and these miscible blonds showed a LCST-type phase separation behavior. Based on the interaction information obtained here, P(S-b-MMA) copolymer was added to the PMMA/PVME blends to enhance their compatibility. The average diameter of the dispersed rubber particles was gradually decreased for the blends of containing P(S-b-MMA) from 0 to 5 phr and then leveled off at a fixed size. At a fixed bland composition, the gas permeation was also increased as the P(S-b-MMA) content increased from 0 to 5 phr and then leveled off when the P(S-b-MMA) content was higher than 5 phr.

• Journal of the Korean Chemical Society
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• v.40 no.12
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• pp.748-755
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• 1996

The effects of temperature on the conformational properties of poly(ethylene oxide) (PEO) in aqueous and aqueous urea solutions are reported. The values of intrinsic viscosity and Huggins coefficients for the PEO dissolved in water and urea/water mixtures (urea concentration 0.2, 1, and 2 M) were obtained using a viscometry method and discussed with respect to the change of water structure. At low temperatures (below 22 $^{\circ}C)$, the PEO-water interaction is favorable and the chain can be extended, whereas at higher temperatures (above 24 $^{\circ}C)$, it is less favorable and the chain can be contracted by a hydrophobic hydration, i.e., the PEO-water interaction becomes to be unfavorable with the increase in temperature. As the urea is added to the system, the PEO chain can be more extended and huged by the perturbation of the structured water originating from the unfavorable PEO-water interaction. The effect of temperature on the intrinsic viscosity values shows an Arrhenius behavior. The activation energies of the viscous flow were obtained and discussed.

• Korean journal of food and cookery science
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• v.10 no.2
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• pp.161-165
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• 1994

It was aimed to investigate the effects of caffeic acid on the rates of Maillard reaction. The rates of browning reaction increased as the browning temperature increased. The color intensity of the browning mixtures indicated to depend on the amino acid rather than reducing sugar. Also, the color intensity of the browning mixtures increased more rapidly in the presence of caffeic acid. The increase in color intensity seemed to depend mainly to the polymerization of o-quinones formed from caffeic acid. The caffeic acid, furthermore, appeared to enhance the color intensity of the browning mixtures through the interaction with amino acid, especially methionine and phenylalanine. The activation ener-gies of the browning reaction without caffeic acid were 108∼130 J/mol, and Q10 values were 2.6∼3.2. The activation energies and Q10 values of browning mixtures decreased in the presence of CA. The activation energies of the browning mixtures with caffeic acid were 90∼101J/mol, and Q$\_$10/ values were 2.0∼2.6.

• Transactions on Electrical and Electronic Materials
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• v.18 no.1
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• pp.7-12
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• 2017

This work takes place in the context of the development of a transport phenomena simulation based on group III nitrides. Gallium and boron nitrides (GaN and BN) are both materials with interesting physical properties; they have a direct band gap and are relatively large compared to other semiconductors. The main objective of this paper is to study the effect of boron content on the electron transport of the ternary compound $B_xGa_{(1-x)}N$ and the effect of the temperature of this alloy at x=50% boron percentage, specifically the piezoelectric, acoustic, and polar optical scatterings as a function of the energy, and the electron energy and drift velocity versus the applied electric field for different boron compositions ($B_xGa_{(1-x)}N$), at various temperatures for $B_{0.5}Ga_{0.5}N$. Monte carlo simulation, was employed and the three valleys of the conduction band (${\Gamma}$, L, X) were considered to be non-parabolic. We focus on the interactions that do not significantly affect the behavior of the electron. Nevertheless, they are introduced to obtain a quantitative description of the electronic dynamics. We find that the form of the velocity-field characteristic changes substantially when the temperature is increased, and a remarkable effect is observed from the boron content in $B_xGa_{(1-x)}N$ alloy and the applied field on the dynamics of holders within the lattice as a result of interaction mechanisms.

• Bulletin of the Korean Chemical Society
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• v.30 no.1
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• pp.205-213
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• 2009

This study reports on the geometry optimizations and electronic structure calculations for methyl pyropheophorbide (MPPa), tropolonyl methyl pyropheophorbides (TMPPa, ITMPPa), and cationic tropolonyl methyl pyropheophorbides ($TMPPa^+{{\cdot}BF_4}^-,\;ITMPPa^+{{\cdot}BF_4}^-,\;TMPPa^+,\;and\;ITMPPa^+$) using Local Spin Density Approximation (LSDA/ 6-31G*) and the Restricted Hatree-Fock (RHF/6-31G*) level theory. From the calculated results, we found that substituted cationic tropolonyl groups have larger structural effects than those of substituted neutral tropolonyl groups. The order of structural change effects is $ITMPPa^+ > ITMPPa^+{{\cdot}BF_4}^-$ > ITMPPa, as a result of the isopropyl group. Because it is an electron-releasing group, the substituted isopropyl group electronic effect on a 3-position tropolone increases the Highest Occupied Molecular Orbital and Lowest Unoccupied Molecular Orbital (HOMO-LUMO) energy gap. It was constituted that the larger the cationic characters of these photosensitizers, the smaller the HOMOLUMO band gaps are. The orbital energies of the cationic systems and the ions are stronger than those of a neutral system because of a strong electrostatic interaction. However, this stabilization of orbital energies are counteracted by the distortion of chlorin macrocycle, which results in a large destabilization of chlorin-based compound HOMOs and smaller destabilization of LUMOs as shown in TMPPa (ITMPPa), $TMPPa^+{{\cdot}BF_4}^- (ITMPPa^+{{\cdot}BF_4}^-),\;and\;TMPPa^+\;(ITMPPa^+)$ of Figure 6 and Table 6-7. These results are in reasonable agreement with normal-coordinate structural decomposition (NSD) results. The HOMO-LUMO gap is an important factor to consider in the development of photodynamic therapy (PDT).

• Journal of the Korean Chemical Society
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• v.20 no.2
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• pp.97-110
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• 1976

Effects of direct multiple quantum excitations in vibrational energy transfer were investigated. Vibrational transition probabilities for 0${\rightarrow}$2, 0${\rightarrow}$3, and 0${\rightarrow}$4 excitations were explicitly formulated including both direct 0→n excitations and stepwise single quantum processes. For the formulation the perturbing force was derived from the exponential potential including terms up to fourth order in the vibrational amplitude. The head-on collinear collision model between a harmonic oscillator and an incident particle was employed, and the formulation was based on the semiclassical approximation. Numerical results were obtained for five different collision systems (Ar${\cdots}$O-N, He${\cdots}$H-H, He${\cdots}$H-Cl, 5${\cdots}$1-2, 2${\cdots}$12-12). Comparison between the present results and those obtained using the linearized interaction potential showed that the overall effect of including the direct multiple quantum transition is to decrease the probabilities at low collision energies and to increase them at high energies. The present results were found to be significantly different from those obtained using the linearized potential for collision systems He${\cdots}$H-H, He${\cdots}$H-Cl, and 5${\cdots}$1-2. For systems Ar${\cdots}$O-N and 2${\cdots}$12-12 the differences were negligible.

• Molecules and Cells
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• v.28 no.5
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• pp.447-453
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• 2009

The quorum sensing (QS) inhibitors that antagonize TraR, a receptor protein for N-3-oxo-octanoyl-L-homoserine lactones (3-oxo-C8-HSL), a QS signal of Agrobacterium tumefaciens were developed. The structural analogues of 3-oxo-C8-HSL were designed by in silico molecular modeling using SYBYL packages, and synthesized by the solid phase organic synthesis (SPOS) method, where the carboxamide bond of 3-oxo-C8-HSL was replaced with a nicotinamide or a sulfonamide bond to make derivatives of N-nicotinyl-L-homoserine lactones or N-sulfonyl-L-homoserine lactones. The in vivo inhibitory activities of these compounds against QS signaling were assayed using reporter systems and compared with the estimated binding energies from the modeling study. This comparison showed fairly good correlation, suggesting that the in silico interpretation of ligand-receptor structures can be a valuable tool for the pre-design of better competitive inhibitors. In addition, these inhibitors also showed anti-biofilm activities against Pseudomonas aeruginosa.

• Progress in Medical Physics
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• v.32 no.4
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• pp.145-152
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• 2021

Purpose: During the treatments of cancer patients with a linear accelerator (LINAC) using photon beams with energies ≥8 MV, the components inside the LINAC head get activated through the interaction of photonuclear reaction (γ, n) and neutron capture (n, γ). We used spectroscopy and measured the dose rate for the LINAC in operation after the treatment ended. Methods: We performed spectroscopy and dose rate measurements for three units of LINACs with a portable high-purity Germanium (HPGe) detector and a survey meter. The spectra were obtained after the beams were turned off. Spectroscopy was conducted for 3,600 seconds, and the dose rate was measured three times. We identified the radionuclides for each LINAC. Results: According to gamma spectroscopy results, most of the nuclides were short-lived radionuclides with half-lives of 100 days, except for ⁶⁰Co, ⁶⁵Zn, and ¹⁸¹W nuclides. The dose rate for three LINACs obtained immediately in front of the crosshair was in the range of 0.113 to 0.129 µSv/h. The maximum and minimum dose rates measured on weekends were 0.097 µSv/h and 0.092 µSv/h, respectively. Compared with the differences in weekday data, there was no significant difference between the data measured on Saturday and Sunday. Conclusions: Most of the detected radionuclides had half-lives <100 days, and the dose rate decreased rapidly. For equipment that primarily used energies ≤10 MV, when the equipment was transferred after at least 10 minutes after shutting it down, it is expected that there will be little effect on the workers' exposure.

• Journal of the Korean Chemical Society
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• v.27 no.5
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• pp.330-339
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• 1983

The CNDO/2 and STO-3G calculations were performed on nitrogen, oxygen, and sulfur compounds in order to examine the effect of interactions between two nonbonding (n) orbitals in the same molecule separated by N intervening $\sigma$ bonds based on the PMO approach. Calculated basis level energies, energy splittings, and interaction energy changes for both chain and cyclic model compounds were qualitatively compared with the corresponding predictions derived from perturbational formalism for n-n orbital interactions and successfully explained in terms of the derived energy expressions. In general, through-space interaction term could be neglected in the N and O systems. And the calculated results were explained simply by through-bond interaction term. As a result, through-bond interaction placed n- below n+ for odd systems and n+ below n- for even systems. Also energy splittings in odd systems were larger than those in even systems. However, in the cases of cis-ethylene diamine and o-phenylene diamine(conformer VI in Table 4), through-space interaction term was found to be substantial and the opposing effects of through-space and through-bonds interactions were observed. Finally it was found that the interactions between two n orbitals on S atoms always had some contribution of the destabilizing through-space interaction term. This result was consistent with the fact that the lone pair lobes of third elements were larger in size than those of the second period elements.