• Title/Summary/Keyword: Li+ complex

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Study on the micro-scale simulation of wind field over complex terrain by RAMS/FLUENT modeling system

  • Li, Lei;Zhang, Li-Jie;Zhang, Ning;Hu, Fei;Jiang, Yin;Xuan, Chun-Yi;Jiang, Wei-Mei
    • Wind and Structures
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    • v.13 no.6
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    • pp.519-528
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    • 2010
  • A meteorological model, RAMS, and a commercial computational fluid dynamics (CFD) model, FLUENT are combined as a one-way off-line nested modeling system, namely, RAMS/FLUENT system. The system is experimentally applied in the wind simulation over a complex terrain, with which numerical simulations of wind field over Foyeding weather station located in the northwest mountainous area of Beijing metropolis are performed. The results show that the method of combining a meteorological model and a CFD model as a modeling system is reasonable. In RAMS/FLUENT system, more realistic boundary conditions are provided for FLUENT rather than idealized vertical wind profiles, and the finite volume method (FVM) of FLUENT ensures the capability of the modeling system on describing complex terrain in the simulation. Thus, RAMS/FLUENT can provide fine-scale realistic wind data over complex terrains.

Orbital Interactions in$ BeC_{2}H_{2}\;and\;LiC_{2}H_{2}$ Complexes

  • Ikchoon Lee;Jae Young Choi
    • Bulletin of the Korean Chemical Society
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    • v.14 no.1
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    • pp.101-107
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    • 1993
  • Ab initio calculations are carried out at the 6-311G$^{**}$ level for the $C_{2v}$ interactions of Be and Li atoms with acetylene molecule. The main contribution to the deep minima on the $^3B_2\;BeC_2H_2\;and\;^2B_2 LiC_2H_2$ potential energy curves is the b_2\;(2p(3b_2)-l{\pi}_g^*(4b_2))$ interaction, the $a_1\;(2s(6a_1)-I{\pi}_u(5a_1))$ interaction playing a relatively minor role. The exo deflection of the C-H bonds is basically favored, as in the $b_2$ interaction, due to steric crowding between the metal and H atoms, but the strong in-phase orbital interaction, or mixing, of the $a_1$ symmetry hydrogen orbital with the $5a'_1,\;6a'_1,\;and\;7a'_1$ orbitals can cause a small endo deflection in the repulsive complexes. The Be complex is more stable than the Li complex due to the double occupancy of the 2s orbital in Be. The stability and structure of the $MC_2H_2$ complexes are in general determined by the occupancy of the singly occupied frontier orbitals.

Synthesis, Crystal Structure and Characterization of Cu(II) and Cd(II) Coordination Compounds Based on Ligand 2-(3-(Pyridin-2-yl)-1H-pyrazol-1-yl)acetic Acid

  • Zhang, Ya-Jun;Wang, Cui-Juan;Mao, Kai-Li;Liu, Xiao-Lei;Huang, Shuai;Tong, Yan;Zhou, Xian-Li
    • Bulletin of the Korean Chemical Society
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    • v.35 no.7
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    • pp.2086-2092
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    • 2014
  • Two novel coordination compounds $[Cu_2(pypya)_3(H_2O)_2]{\cdot}Cl{\cdot}(H_2O)_5$ (1) and $\{[Cd(pypya)(ta)_{1/2}]{\cdot}H_2O\}_n$ (2) (Hpypya=2-(3-(pyridin-2-yl)-1H-pyrazol-1-yl)acetic acid, $H_2ta$=terephthalic acid) were synthesized and characterized by single X-ray diffraction. Structure determination reveals that complex 1 and complex 2 crystallize in the triclinic system, with the P-1 space group. The asymmetric unit of 1 contains two Cu(II) ions, and their coordination modes are different. These units of complex 1 are linked together via hydrogen bonds and ${\pi}-{\pi}$ interactions, and the 3D structure of complex 1 was formed. Complex 2, a mononuclear Cd(II) coordination compound, has a 2D structure which was constructed via coordination bonds. TGA and fluorescence spectra analysis of complex 1 and complex 2 have also been studied. In addition, the geometry parameters of complex 1 have been optimized with the B3LYP method of density functional theory (DFT) to explain its coordination behavior. The electronic properties of the complex 1 and ligand Hpypya have been investigated based on the nature bond orbital (NBO) analysis at the B3LYP level of theory. The result verifies that the synergistic effect have occurred in the compound.

Dielectric Properties and Microstructure Observation of Complex Perovskite (1-x)$(Li_{1/2}Sm_{1/2})TiO_3-x (Na_{1/2}Sm_{1/2})TiO_3$(LNST) system [1] (복합 페로브스카이트 (1-x)$(Li_{1/2}Sm_{1/2})TiO_3-x (Na_{1/2}Sm_{1/2})TiO_3$(LNST) system의 유전특성 및 미세구조 관찰 [1])

  • Son, Jin-Ok;Lee, Hwack-Joo;Nahm, Sahn
    • Applied Microscopy
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    • v.34 no.1
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    • pp.61-69
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    • 2004
  • The microwave dielectric properties and microstructures of the Complex Perovskite (1-x)$(Li_{1/2}Sm_{1/2})TiO_3-x (Na_{1/2}Sm_{1/2})TiO_3$(LNST) system were investigated using the X-ray diffraction (XRD) and scanning electron microscopy (SEM). LNST had not only the antiphase tilting of oxygen octahedron but also the inphase tilting of oxygen octahedron and the antiparallel shift of cations. Also, when $0.0{\leq}x{\leq}0.4$, LNST had the vacancy ordering of A-sites because of the evaporation of Li ions. From the observation of the microstructure, abnormal grain growth phenomena were observed over the whole range of x. The temperature coefficient of resonant frequency ($T_{cf}$) of the $({Li_{1/2}}^{+1}{Sm_{1/2}}^{+3})TiO_3$(LST) system has a large negative value ($-220ppm/^{\circ}C$) but the $({Na_{1/2}}^{+1}{Sm_{1/2}}^{+3})TiO_3$(NST) system which substituted $Na^{+1}$ has a large positive value ($+173ppm/^{\circ}C$). The dielectric properties of ${\varepsilon}_r=103,\;Q*f_{0}=3,700GHz$ and $T_{cf}=+50ppm/^{\circ}C$ at 4GHz were obtained when x =0.4.

Impedance spectroscopy analysis of the $Li_2CO3$ doped $(Ba,Sr)TiO_3$ thick films

  • Ham, Yong-Su;Go, Jung-Hyeok
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2009.11a
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    • pp.27-28
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    • 2009
  • In this study, we have fabricated the 3 wt% $Li_2CO3$ doped $(Ba,Sr)TiO_3$ thick films on the Ag/Pd printed $Al_2O_3$ substrates for the LTCCs (Low Temperature Co-fired Ceramics) applications. From the X-ray diffraion analysis, 3 wt% $Li_2CO3$ doped BST thick films on the Ag/Pd printed $Al_2O_3$ substrates, which sintered at 900 $^{\circ}C$ have perovskite structure without any pyro phase. The dielectric properties of 3 wt% $Li_2CO3$ doped BST thick films were measured from 1 kHz to 1 MHz. To investigate the electrical properties of 3 wt% $Li_2CO3$ doped BST thick films, we employed the impedance spectroscopy. The complex impedance of 3 wt% $Li_2CO3$ doped BST thick films were measured from 20 Hz to 1 MHz at the various temperatures.

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Charge-discharge behaviour of $LiNi_{0.85}Co_{0.15}O_2>/MPCF$ cell ($LiNi_{0.85}Co_{0.15}O_2/MPCF$전지의 충방전 특성)

  • 김상필;조정수;박정후;윤문수
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 1998.11a
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    • pp.25-28
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    • 1998
  • Lithiated cobalt and nickel oxides are becoming very attractive as active cathode materials for secondary lithium ion secondary battery. $LiCoO_2$ is easily synthesized from lithium cobalt salts, but has a relatively high oxidizing potential on charge. LiNiOz is synthesized by a more complex procedure and its nonstoichiometry significantly degraded the charge-discharge characteristics. But $LiNiO_2$ has a lower charge potential which increases the system stability. Lithiated cobalt and nickel oxides are iso-structure which make the preparation of solid solutions of $LiNi_{1-x}Co_xO_2$ for O$LiCoO_2 and LiNiO_2$ electrode. The aim of the presentb paper is to study the electrochemical behaviour, as weU as the possibilities for practical application of layered Iithiated nickel oxide stabilized by $Co^{3+}$ substitution as active cathode materials in lithium ion secondary battery.

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${\gamma}-LiAlO_2$ Coating on Alumina Fibers by the Sol-Gel Method (졸-겔법에 의한 알루미나 화이버의 ${\gamma}-LiAlO_2$ 코팅)

  • 현상훈;홍성안;김완식;신현철
    • Journal of the Korean Ceramic Society
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    • v.31 no.11
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    • pp.1271-1282
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    • 1994
  • The surface of commercial alumina fibers used for reinforcing the MCFC matrix has been coated with ${\gamma}$-LiAlO2 being the same material as the matrix, by the sol-gel method in order to enhance the corrosion resistivity of alumina fibers. Stable LiAlO2 complex polymeric sols for coating was synthesized by mixing aluminum alkoxide polymeric sols with LiNO3 solution. It was found that the LiAlO2 polymeric sol prepared by adding the mixed chelate of acethylacetone and triethanolamine (the mole ratio of AA/TEA = 0.125/0.75) to the 1 mole of the aluminum alkoxide had the excellent stability and coating behavior. The crystalline structure of the dried gel from the ${\gamma}$-LiAlO2 sol was completely transformed into the ${\gamma}$-LiAlO2 at $600^{\circ}C$. The optimum viscosity of the sol for coating the alumina long fibers was 30~40 cP, while it was 12~20 cP in case of the short fiber coating. The ${\gamma}$-LiAlO2 coated alumina fibers without defects fully densified when heat-treated at 120$0^{\circ}C$.

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