• Title/Summary/Keyword: $T_{\omega}$

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A Comparison of the Density Functional Theory Based Methodologies for the Triplet Excited State of 𝛑-Conjugated Molecules: Time-Dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff Approximation (TDA-DFT), and Spin-Unrestricted DFT (UDFT) (𝛑-공액계 분자의 삼중항 여기 상태에 대한 Density Functional Theory (DFT)에 기반한 계산 방법들의 비교: 시간-의존 DFT (TD-DFT), Tamm-Dancoff 근사법을 적용한 DFT (TDA-DFT), 스핀-비제한 DFT (UDFT))

  • Ahn, Chang Hwan;Kim, Dongwook
    • Journal of the Korean Chemical Society
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    • v.63 no.2
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    • pp.73-77
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    • 2019
  • We compared methodologies based on the density functional theory (DFT), e.g., time-dependent DFT (TD-DFT), TD-DFT within Tamm-Dancoff approximation (TDA-DFT), and spin-unrestricted DFT (UDFT), that are usually employed to optimize the geometries of ${\pi}$-conjugated molecules in their lowest lying triplet excited ($T_1$) state. As a model system for ${\pi}$-conjugated molecules, we employed 1,2,3,4,5-pentacyano-6-phenyl-benzene. In conjunction with 6-31G(d) basis sets, we made use of gap-tuned range-separated ${\omega}B97X$ functional which is often employed recently in the calculations of molecular excited states. Near the equilibrium geometries, we found that the important difference between the geometries derived at UDFT level and those at TD-DFT or TDA-DFT methods: more stable ground-state energies but higher triplet excitation energies for UDFT derived geometries. In the studies, we discuss such differences in more detail.

Dasania marina gen. nov., sp. nov., of the Order Pseudomonadales, Isolated from Arctic Marine Sediment

  • Lee, Yoo-Kyung;Hong, Soon-Gyu;Cho, Hyun-Hee;Cho, Kyeung-Hee;Lee, Hong-Kum
    • Journal of Microbiology
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    • v.45 no.6
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    • pp.505-509
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    • 2007
  • An obligately aerobic bacterium, strain KOPRI $20902^T$, was isolated from a marine sediment in Ny-${\AA}$lesund, Spitsbergen Islands, Norway. Cells were irregular rods and motile with polar monotrichous flagellum. The optimum growth temperature was $17-22^{\circ}C$. Cells grew best in pH 7.0-10.0 and 3-4% sea salts (corresponding to 2.3-3.1% NaCl). The novel strain required $Ca^{2+}$ or $Mg^{2+}$ in addition to NaCl for growth. Sequence analysis of 16S rRNA gene revealed that the Arctic isolate is distantly related with established species (<92.4% sequence similarity) and formed a monophyletic group with Cellvibrio, which formed a distinct phylogenetic lineage in the order Pseudomonadales. Predominant cellular fatty acids [$C_{16:1}\;{\omega}7c/15:0$ iso 2OH (45.3%), $C_{16:0}$ (18.4%), ECL 11.799 (11.2%), $C_{10:0}$ 3OH (10.4%)]; DNA G+C content (37.0 mol%); nitrate reduction to nitrogen; absence of aesculin hydrolysis, N-acetyl-${\beta}$-glucosaminidase and esterase; no assimilation of arabinose, galactose, glucose, lactose, maltose, and trehalose differentiated the strain from the genus Cellvibrio. Based on the phylogenetic and phenotypic characteristics, Dasania marina gen. nov., sp. nov. is proposed in the order Pseudomonadales. Strain KOPRI $20902^T$ (=KCTC $12566^T$=JCM $13441^T$) is the type strain of Dasania marina.

Interlayer and Interfacial Exchange Coupling of IrMn Based MTJ

  • Wrona, J.;Stobiecki, T.;Czapkiewicz, M.;Kanak, J.;Rak, R.;Tsunoda, M.;Takahashi, M.
    • Journal of Magnetics
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    • v.9 no.2
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    • pp.52-59
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    • 2004
  • As deposited and annealed MTJs with the structure of $Ta(5 nm)/Cu(10 nm)/Ta(5 nm)/Ni_{80}Fe_{20}(2 nm)/Cu(5 nm)/ Ir_{25}Mn_{75}(10 nm)/Co_{70}Fe_{30}(2.5 nm)/Al-O/Co_{70}Fe_{30}(2.5nm)/Ni_{80}Fe_{20}(t)/Ta(5nm)/Ni_{80}Fe_{20}(t)/Ta(5 nm)$, where t=10, 30, 60 and 100 nm were characterized by XRD and magnetic hysteresis loops measurements. The XRD measurements were done in grazing incidence $(GID scan-2{\theta})$ and ${\theta}-2{\theta}$ geometry, by rocking curve $(scan-{\omega})$ and pole figures in order to establish correlation between texture and crystallites size and magnetic parameters of exchange biased and interlayer coupling. The variations of shifting and coercivity field of free and pinned layers after annealing in $300^{\circ}C$ correlate with the improvement of [111] texture and grains size of $Ni_{80}Fe_{20}$ and $Ir_{25}Mn_{75}$ respectively. The exchange biased and the coercivity fields of the pinned layer linearly increased with increasing grain size of $Ir_{25}Mn_{75}$, The reciprocal proportionality between interlayer coupling and coercivity fields of the free layer and grain size of $Ni_{80}Fe_{20}$ was found. The enhancement of interlayer coupling between pinned and free layers, after annealing treatment, indicates on the correlated in-phase roughness of dipolar interacting interfaces due to increase of crystallites size of $Ni_{80}Fe_{20}$.

External Application of Fermented Olive Flounder (Paralichthys olivaceus) Oil Alleviates Inflammatory Responses in 2,4-Dinitrochlorobenzene-induced Atopic Dermatitis Mouse Model

  • Han, Sang-Chul;Kang, Gyeoung-Jin;Ko, Yeong-Jong;Kang, Hee-Kyoung;Moon, Sang-Wook;Ann, Yong-Seok;Yoo, Eun-Sook
    • Toxicological Research
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    • v.28 no.3
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    • pp.159-164
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    • 2012
  • Allergic skin inflammation such as atopic dermatitis (AD) is characterized by edema and infiltration with various inflammatory cells such as mast cells, basophils, eosinophils and T cells. Thymic stromal lymphopoietin (TSLP) is produced mainly by epidermal keratinocytes, as well as dermal fibroblasts and mast cells in the skin lesions of AD. Omega-3 polyunsaturated fatty acids in fish oil can reduce inflammation in allergic patients. Fermentation has a tremendous capacity to transform chemical structures. The antiinflammatory effects of fish oil have been described in many diseases, but the beneficial effects by which fermented olive flounder oil (FOF) modulates the allergic response is poorly understood. In this study, we produced FOF and tested its ability to suppress the various allergic inflammatory responses. The ability of FOF to modulate the immune system was investigated using a mouse model of AD. The FOF-treated group showed significantly decreased immunoglobulin E (IgE) and histamine in serum. Also, the increased TSLP expression was significantly inhibited in the FOF group; the FOF-treated group was not appreciably different from the hydrocort cream treatment group. In addition, FOF treatment resulted in a smaller spleen size with reduced the thickness and length compared to the induction group. Splenocytes from mice treated with FOF produced significantly less IFN-${\gamma}$, IL-4, T-box transcription factor (T-bet) and GATA binding protein 3 (GATA3) expression compared with the induction group. These results suggest that FOF may be effective in treating the allergic symptoms of AD. 5.

Electrochemical Characteristics of Osteoblast Cultured Ti-Ta Alloy for Dental Implant (골아세포가 배양된 치과 임플란트용 Ti-Ta합금의 전기화학적 특성)

  • Kim, W.G.;Choe, H.C.;Ko, Y.M.
    • Journal of the Korean institute of surface engineering
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    • v.41 no.2
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    • pp.69-75
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    • 2008
  • Electrochemical behaviors of surface modified and MC3T3-E1 cell cultured Ti-30Ta alloys have been investigated using various electrochemical methods. The Ti alloys containing Ta were melted by using a vacuum furnace and then homogenized for 6 hrs at $1000^{\circ}C$. MC3T3-E1 cell culture was performed with MC3T3-E1 mouse osteoblasts for 2 days. The microstructures and corrosion resistance were measured using FE-SEM, XRD, EIS and potentiodynamic test in artificial saliva solution at $36.5{\pm}1^{\circ}C$. Ti-Ta alloy showed the martensite structure of ${\alpha}+{\beta}$ phase and micro-structure was changed from lamellar structure to needle-like structure as Ta content increased. Corrosion resistance increased as Ta content increased. Corrosion resistance of cell cultured Ti-Ta alloy increased predominantly in compared with non cell cultured Ti- Ta alloy due to inhibition of the dissolution of metal ion by covered cell. $R_p$ value of MC3T3-E1 cell cultured Ti-40 Ta alloy showed $1.60{\times}10^6{\Omega}cm^2$ which was higher than those of other Ti alloy. Polarization resistance of cell-cultured Ti-Ta alloy increased in compared with non-cell cultured Ti alloy.

Epitaxial Growth and Characterization of Zinc-blende CrAs/GaAs/MnAs/GaAs Multilayers

  • Wang W.H.;Manago T.;Akinaga H.
    • Journal of Magnetics
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    • v.11 no.1
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    • pp.1-4
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    • 2006
  • We report on the growth, structural and transport properties of zinc-blende CrAs/GaAs/MnAs/GaAs multilayers on GaAs(001) substrates. Structural analyses using in-situ reflection high-energy electron diffraction and exsitu cross-sectional transmission electron microscopy confirmed the realization of a zinc-blende crystal structure. Room temperature Hall measurements reveal that the as-grown multilayer exhibits p-type conductivity with a very low resistivity of $0.052\;\omega{cm}$, a high carrier concentration of $6.2X10^{19}\;cm^{-3}$ and a Hall mobility of $1.8\;cm^2/Vs$. We also observed a clear decrease of the resistivity in samples after low temperature annealing.

Plasma CVD 법에 의한 ITO 박막제작

  • 김형근;박연수;곽민기;장경동;손상호;이상윤;이상걸
    • Proceedings of the Materials Research Society of Korea Conference
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    • 1994.11a
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    • pp.86-86
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    • 1994
  • 박막 EL소자의 투명전극으로 제작된 ITO막의 전기적, 광학적 특성을 조사하였다. Plama CVD방법으로 제작된 ITO막은 증착시 산소결핍으로 인한 비 다량결합(non-stochiometry) 에 의해 In이 석출되어 흑화현상이 일어나 전기전도도와 광투과율을 향상을 위해 산소분위기에서 30$0^{\circ}C$로 4분간 열처리를 행하였다. 한편 ITO막의 비저항 $\rho$와 광투과율 T를 Van der pauw법과 단색 분광계로 각각 측정하였다. 그 결과 상온에서 10-15$\Omega$/$\square$의 면저항과 400-1000nm의 파장영역에서 85-95%의 광투과율을 가져 박막 EL소자의 투명전극 조건을 만족하였다. 열처리에 대학 ITO막의 구조적 특성을 알아보기 위해 X-선회절장치(JEOL.JDX-8030)로 조사하였다. Fig.1은 X-선 회절 패턴을 나타낸다. 열처리후 ITO막은 상대적으로 최대 강도(peak intensity) 가 증가함으로써 열처리에 의해 결정성 향상이되었음을 알수 있다. Fig.2는 파장에 따른 ITO막의 광투과도를 나타낸다.

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A study on TCO properties for thin-film silicon solar cells (박막형 실리콘 태양전지 적용을 위한 투명전도막 특성 연구)

  • Lee, Seungjik;Kim, Deokyeol
    • 한국신재생에너지학회:학술대회논문집
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    • 2010.11a
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    • pp.46.2-46.2
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    • 2010
  • For use of superstrate thin-film solar cells, surface texture of the transparent conductive oxide (TCO) has been used to enhance short-circuit currents by increasing light trapping into the cell. ZnO:Al films were deposited by using DC magnetron sputtering on glass substrates with ceramic (ZnO:$Al_2O_3$) target. The as-deposited TCO before texturing exhibited high transparencies (T > 85% for visible light including all reflection losses) and excellent electrical properties ($r=3-6{\times}10^{-4}{\Omega}.cm$). The optical and electrical properties of the TCO are influenced by the texturing conditions such as not only etchant dilutions but also etching time. We obtained the haze value of 14-16 resulting in increase in light trapping and short-circuit currents also.

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이종타겟을 이용한 GZO 박막의 제작

  • Jeong, Yu-Seop;Kim, Sang-Mo;Son, In-Hwan;Kim, Gyeong-Hwan
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2009.11a
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    • pp.120-120
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    • 2009
  • Ga doped ZnO (GZO) transparent conductive films were deposited on the glass substrates at room temperature by facing target sputtering (FTS) method. The sputtering targets were 100 mm diameter disks of GZO($Ga_2O_3$ 3.w.t%) and Zn metal. The GZO thin films were deposited as a various $PO_2$ (oxygen gas content). Base pressure was $2{\times}10^{-6}torr$, and a working pressure was 1mTorr. The properties of thin films on the electrical and optical properties of the deposited films were investigated by using a four-point probe (Chang-min), a Hall Effect measurement (Ecopia) and an UV/VIS spectrometer (HP). The minimum resistivity of film was $6.5{\times}10^{-4}[{\Omega}-cm]$ and the average transmittance of over 80% was seen in the visible range

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Studies on Igniter Jet Turbulence Effect on the Ballistics of Solid Rocket Motors

  • Sanal Kumar V.R.;Kim H. D.;Setoguchi T.
    • Proceedings of the Korean Society of Propulsion Engineers Conference
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    • v.y2005m4
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    • pp.57-60
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    • 2005
  • A diagnostic investigation is carried out to examine the igniter jet turbulence effects on the internal ballistics of solid rocket motors with divergent port. The numerical studies have been carried out with the help of a two dimensional k-omega turbulence model. It was inferred that increasing the igniter jet turbulence intensity is a possible way to decrease the pressure spike and pressurization rate, marginally during the ignition transient, by altering the location of the secondary ignition in solid rocket motors with non-uniform port.

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