• Title/Summary/Keyword: HOMO

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Study of $CO_2$ Absorption Characteristics in Aqueous K_2CO_3$ Solution with Homopiperazine (K_2CO_3$/homopiperazine 수용액의 이산화탄소 흡수 특성 연구)

  • Kim, Young-Eun;Nam, Sung-Chan;Lee, Young-Taek;Yoon, Yeo-Il
    • Applied Chemistry for Engineering
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    • v.21 no.3
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    • pp.284-290
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    • 2010
  • In this study, as one of the carbon dioxide ($CO_2$) adsorbents the aqueous potassium carbonate ($K_2CO_3$)/promoter mixtures were investigated. Equilibrium partial pressure ($P_{CO_2}^*$) and pressure change were measured by using VLE (Vapor-liquid equilibrium) equipment in the mixture solution at 60 and $80^{\circ}C$, respectively. Absorption capacity was estimated in the semi-batch absorption apparatus at 40, 60 and $80^{\circ}C$. We proposed to use homopiperazine (homoPZ), cyclic diamine compound as a promoter of $K_2CO_3$ solution, to prevent crystalline formation and increase absorption capacity of aqueous $K_2CO_3$ solution. The absorption capacity of $K_2CO_3$/homoPZ was compared with MEA, $K_2CO_3$ and $K_2CO_3$/piperazine (PZ). Based on the results, we found that the mixture solution containing homoPZ had lower equilibrium partial pressure than that of $K_2CO_3$ solution and the absorption rate was approximately 0.375-times faster at $60^{\circ}C$, 0.343-times faster at $80^{\circ}C$ than that of aqueous $K_2CO_3$ solution without homoPZ. $K_2CO_3$/homoPZ solution showed excellent CO2 loading capacity compared with MEA solution at $60^{\circ}C$.

Photodamage to Double-stranded DNA by Xanthone Analogues Increases Exponentially with Their HOMO Energies

  • Hirakawa, Kazutaka;Yoshida, Mami;Oikawa, Shinji;Kawanishi, Shosuke
    • Journal of Photoscience
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    • v.9 no.2
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    • pp.488-490
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    • 2002
  • DNA photodamage mediated by photosensitizers are believed to play an important role in solar UVA carcinogenesis. We investigated the relationship between the DNA-damaging abilities of photoexcited xanthone analogues (as photosensitizers) and their highest occupied molecular orbital (HOMO) energies. DNA damage was examined using /sup 32/P-labeled DNA fragments obtained from the p53 tumor suppressor gene. These compounds induced DNA photodamage in a similar manner, and the extents of DNA damage were following order: xanthone> thioxanthone > acridone. Photoexcited xanthone caused nucleobase oxidation specifically at 5'-G of GG sequence in double-stranded DNA. An oxidative product of 2'-deoxyguanosine, 8-hydroxy-2'-deoxyguanosine (8-OHdG), was detected, and the amount was decreased by DNA denaturation. These findings suggest that photoexcited xanthone generates 8-OHdG at 5'-G of GG in double-stranded DNA through electron transfer. The calculated HOMO energies of these photosensitizers decreased in the following order: xanthone> thioxanthone > acridone. This study has demonstrated that DNA-damaging abilities of these photosensitizers increased exponentially with an increase in their HOMO energies.

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An Antioxidant Homo-Flavoyadorinin-B from Korean Mistletoe (Viscum album var. coloratum) (한국산 겨우살이(Viscum album var. coloratum)로부터 분리한 homo-flavoyadorinin-B의 항산화 활성)

  • Choi, Seung-Young;Chung, Shin-Kyo;Kim, Suk-Kyung;Yoo, Yung-Choon;Lee, Kyung-Bok;Kim, Jong-Bae;Kim, Ja-Young;Song, Kyung-Sik
    • Applied Biological Chemistry
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    • v.47 no.2
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    • pp.279-282
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    • 2004
  • An antioxidant was isolated from Korean mistletoe (Viscum album var. coloratum) by consecutive purification using silica gel, Sephadex LH-20, and RP-HPLC. The active principle was identified as homo-flavoyadorinin-B (3',7-dimethoxyluteolin-4'-O-[apiosyl $(1{\rightarrow}2)$ glucoside]) by spectral analyses. It inhibited 74.6% of hydroxyl radical and 30.6% of superoxide anion radical at 0.01 mM; however, th~compound did not show any scavenging activity against hydrogen peroxide radical. At 0.1 mM, above compound scavenged superoxide anion radical about twice as effective as positive controls, BHT and ${\alpha}-tocopherol$. Radical scavenging activities of homo-flavoyadorinin-B on DPPH, hydroxyl, and hydrogen peroxide radicals were almost same with those of positive controls.

Tight-binding Electronic Structure Study of the β'- and β''-Phases of the Organic Conducting Salts (BEDT-TTF)2[(IBr2)0.2(BrICl)0.1(ICl2)0.7]

  • Koo, Hyun-Joo;WhangBo, Myung-Hwan
    • Bulletin of the Korean Chemical Society
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    • v.28 no.2
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    • pp.241-245
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    • 2007
  • The electronic structures of the new organic conducting salts, the β'- and β''-phases of (BEDT-TTF)2[(IBr2)0.2(BrICl)0.1(ICl2)0.7], were examined by calculating their electronic band structures, Fermi surfaces and HOMO-HOMO interaction energies using the extended Huckel tight binding method. On the basis of these calculations, we probed why the β'-phase is semiconducting while the β ''-phase is metallic.

Performance Improvement Using Modeling and Simulation of a Homo-polar Generator (단극발전기의 모델링 및 시뮬레이션을 이용한 성능개선)

  • Kim, In-Soo;Seong, Se-Jin
    • The Transactions of the Korean Institute of Power Electronics
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    • v.12 no.3
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    • pp.213-220
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    • 2007
  • As the equipments with the fast load characteristics become popular, a onboard generator should satisfy the fast response characteristics. This paper describes the modeling, simulation and experiment of the homo-polar generator developed for the fast load. The simulation model of a homo-polar generator with input limiter is developed, and the optimal gain to improve the response characteristics can be determined by simulation and analysis. The improved bandwidth and stability of the developed generator with optimal gain are verified by simulation and experiment.

Appearance of Homo Economicus and Morals of Youth in Early Modern of Korea with reference to A Large River[Dae-Ha] (호모 이코노미쿠스의 출현과 주체적 각성의 사실성 - 김남천의 『대하(大河)』론)

  • Kim, Jongsoo
    • Cross-Cultural Studies
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    • v.35
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    • pp.79-95
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    • 2014
  • This article aims at rethinking on people of Modern styles in early modern period with reference to A Large River[Dae-Ha] written by Kim Nam-cheon at 1939. Park Sung-guoen could be called to Homo Economicus, first, have maximized of self-interest in rapid changes of Korea society with loan sharking, rising to upper class in new early modern era instead of traditional nobleman. Park Hyung-geol could be said romantic guy, second, have chased romatic love consist of three elements(love-sex-marriage). But he troubled his love affairs to his family members frustrated his will because of a bastard son. It is the model of situations, Kim Nan-cheon intended to describe, that Homo Economicus became an object of envy among people in early modern society as well as the choice has been hard in conflicting between family and lover, concretizing anachronism through history of family.

Thermal behavior and rheology of polypropylene and its blends with poly($\varepsilon$-caprolactone)

  • Chun, Yong-Sung;Minsoo Han;Park, Junghoon;Kim, Woo-Nyon
    • Korea-Australia Rheology Journal
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    • v.12 no.2
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    • pp.101-105
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    • 2000
  • The crystallization behavior of homo polypropylene (PP) and PP in the PP-poly($\varepsilon$-caprolactone) (PCL) blends during isothermal crystallization has been investigated using differential scanning calorimeter (DSC) and advanced rheometric expansion system (ARES). From the storage modulus data of the homo PP and PP-PCL blends during isothermal crystallization, the volume fraction of crystallized material ($X_t$) of the homo PP and PP in the PP-PCL blends was calculated using the various rheological models. The results of $X_t$ of the homo PP and PP in the PP-PCL blends from ARES measurement were compared with the results from DSC. The $X_t$ of the homo PP was found to be higher in the ARES measurement than in the DSC. The crystallization rate of the homo PP was found to be faster in the rheological measurements than in the thermal analysis. The $X_t$ of PP in the PP-PCL blends with various compositions was obtained from the thermal analysis and rheological measurements. The $X_t$ of PP in the PP-PCL blends obtained from the thermal analysis and rheological measurements are not consistent. This discrepancy of $X_t$ may be due to the morphological changes resulted from the different crystallization kinetics of PP in the PP-PCL blends.

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The Study on Prediction of Oxidative Decomposition Potential by Comparison between Simulation and Electrochemical Methods to Develop the Binder for High-voltage Lithium-ion Batteries (고전압용 리튬이차전지 바인더 개발을 위한 시뮬레이션 및 전기화학 평가 비교를 통한 산화분해전압 예측 연구)

  • Yu, Jee Min;Kashaev, Alexey;Lee, Maeng-Eun
    • 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.

Theoretical investigation for the molecular structure and Charge transport property analysis of C16H16O3 as a candidate of liquid-crystal (액정 후보 물질로서 C16H16O3의 분자구조 및 전하이동성 특성분석에 관한 연구)

  • Park, Hye-Min;Kim, Seung-Joon
    • Analytical Science and Technology
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    • v.20 no.1
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    • pp.61-69
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    • 2007
  • The geometrical parameters, total and relative energies, vibrational frequencies, the HOMO-LUMO energy gap, and reorganization energies for the neutral molecule, anion, and cation of $C_{16}H_{16}O_3$ have been determined using density functional method (DFT). The highest level of theory employed in this study is $B3LYP/6-311G^{**}$. Harmonic vibrational frequencies were determined at the $B3LYP/6-311G^{**}$ level of theory. All positive vibrational frequencies were obtained to confirm minimum structures. The HOMO-LUMO energy gap and reorganization energies were calculated to predict the charge transport property of liquid-crystal.