• Title/Summary/Keyword: 혼성 함수

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Electronic and Magnetic Propwrties of a Novel Rare-earth Permanent Magnet : $Sm_{2}Fe_{17}N_{3}$ (신소재 희토류 영구자석, $Sm_{2}Fe_{17}N_{3}$ 화합물의 전자구조 연구)

  • 민병일;양충진
    • Journal of the Korean Magnetics Society
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    • v.3 no.2
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    • pp.94-100
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    • 1993
  • Electronic and magnetic properties of the novel rare-earth permanent magnet, $Sm_{2}Fe_{17}N_{3}$, are investigated by performing self-consistent local density functional electronic structure calculations. Employing the LMTO(Linearized Muffin-Tin Orbital) band method, we have obtained the electronic band structures for both paramag-netic and ferromagnetic phases of $Sm_{2}Fe_{17}N_{3}$. Based on the energy band structures, we have studied bonding ef-fects among Sm, Fe, and N atom as well as electronic and magnetic structures. It is found that the N atom sub-stantially reduces the magnetic moment of neighboring Fe atoms through the hybridization interaction and also plays a role in stabilizing the structure. the average magnetic moment of Fe atoms in the ferromagnetic phase of $Sm_{2}Fe_{17}N_{3}$ is estimated to be $2.33{\mu}_B$, which is ~8% larger than the magnetic moment of $Sm_{2}Fe_{17}$, $2.16{\mu}_B$. The Fe I (c) atom, which is located farthest from the N atom and surrounded by 12 Fe nearest neighbors, has the largest magnetic moment ($2.65{\mu}_B$), while the Fe III (f), whose hybridization interaction with N atom is very strong, has the smallest magnetic moment($1.96{\mu}_B$).

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Reliability Analysis on Stability of Armor Units for Foundation Mound of Composite Breakwaters (혼성제 기초 마운드의 피복재 안정성에 대한 신뢰성 해석)

  • Cheol-Eung Lee
    • Journal of Korean Society of Coastal and Ocean Engineers
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    • v.35 no.2
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    • pp.23-32
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    • 2023
  • Probabilistic and deterministic analyses are implemented for the armor units of rubble foundation mound of composite breakwaters which is needed to protect the upright section against the scour of foundation mounds. By a little modification and incorporation of the previous empirical formulas that has commonly been applied to design the armor units of foundation mound, a new type formula of stability number has been suggested which is capable of taking into account slopes of foundation mounds, damage ratios of armor units, and incident wave numbers. The new proposed formula becomes mathematically identical with the previous empirical formula under the same conditions used in the developing process. Deterministic design have first been carried out to evaluate the minimum weights of armor units for several conditions associated with a typical section of composite breakwater. When the slopes of foundation mound become steepening and the incident wave numbers are increasing, the bigger armor units more than those from the previous empirical formula should be required. The opposite trends however are shown if the damage ratios is much more allowed. Meanwhile, the reliability analysis, which is one of probabilistic models, has been performed in order to quantitatively verify how the armor unit resulted from the deterministic design is stable. It has been confirmed that 1.2% of annual encounter probability of failure has been evaluated under the condition of 1% damage ratio of armor units for the design wave of 50 years return period. By additionally calculating the influence factors of the related random variables on the failure probability due to those uncertainties, it has been found that Hudson's stability coefficient, significant wave height, and water depth above foundation mound have sequentially been given the impacts on failure regardless of the incident wave angles. Finally, sensitivity analysis has been interpreted with respect to the variations of random variables which are implicitly involved in the formula of stability number for armor units of foundation mound. Then, the probability of failure have been rapidly decreased as the water depth above foundation mound are deepening. However, it has been shown that the probability of failure have been increased according as the berm width of foundation mound are widening and wave periods become shortening.

A Study on the Preparation of Carboxylated Polysulfone/MeVpI-DVB Membranes and Its Characteristics (Carboxylated Polysulfon/MeVpl-DVB 막의 제조와 특성에 관한 연구)

  • 김관식;전경용;조영일
    • Membrane Journal
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    • v.5 no.1
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    • pp.26-34
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    • 1995
  • In this study, polysulfone was carboxylated(CPSf), as a method of introducing carboxyl group to polymer main chain using direct lithiation reaction. Then, poly(1-alkyl-4-vinylpyridinium iodide-co-divinylbenzene) (MeVpI-DVB) containing pyridinium cation which has an anion selectivity as a fixed carrier was synthesized. And polymer membranes were prepared by mixing CPSf and MeVpI-DVB. Characteristics and permeation of membranes were investigated. As a result of synthesizing CPSf/MeVpI-DVB, blend was formed, not new copolymer. As the content of CPSf amount increasing, thermal stability of membranes was increasing. Ion exchange capacity was 1.0~1.8(meq/g dry mem.) and water content was 0.16~0.26(g $H_2{O}$)/g dry mem.) and fixed ion concentration was 6.4~7.3(meq/g $H_2{O}$) in synthetic membranes. The $Cl^-$ flux showed an increase due to the increase of CPSf content.

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Structure and Bonding of Ni(C6H4-nFn)(CO)2 (C6H4=benzyne, n=1-4) Complexes (Ni(C6H4-nFn)(CO)2 (C6H4=benzyne, n=1-4) 착물의 구조 및 화학결합)

  • Ghiasi, Reza;Hashemian, Saeedeh;Irajee, Oranoos
    • Journal of the Korean Chemical Society
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    • v.55 no.2
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    • pp.183-188
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    • 2011
  • The electronic structure and properties of Ni$(C_6H_{4-n}F_n)(CO)_2$ ($C_6H_4$=benzyne, n=1-4) complexes have been investigated using hybrid density functional B3LYP theory. Both aromatic natures and nucleus independent chemical shift (NICS) of the benzyne rings have been analyzed. Among mono-, di-, and tri-fluorinated complexes, 3-F, 3,6-F, and 4-H are the most stable isomers, respectively. NICS values calculated at the several points above the ring centers are consistent with those based on the relative energies of the complexes. The atoms in molecules (AIM) analysis indicates that Ni-C bond distance is well correlated with the electron density of a ring critical point (${\rho}_{rcp}$) in all species.

Thermal-Denaturation of File Fish Myofibrillar Protein and Protective Effect of Sucrose, Sorbitol and Amino Acids (말쥐치 근원섬유단백질의 열안정성과 및 가지 첨가제의 영향)

  • CHOI Young-Joon;PYEUN Jae-Hyeung
    • Korean Journal of Fisheries and Aquatic Sciences
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    • v.18 no.5
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    • pp.455-463
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    • 1985
  • Thermal-denaturation of myofibrillar protein of dorsal skeletal muscle from file fish was investigated by measuring denaturation constant($K_D$) and thermodynamic parameters at various temperatures. The protective effects of sucrose, sorbitol and amino acids when added individually or combined were also discussed. The denaturation rate as reflected in inactivation of myofibrillar protein Ca-ATPase was followed the first order reaction. The $K_D$ values at $25^{\circ}C,\;30^{\circ}C,\;and\;35^{\circ}C$ were $19.52{\times}10^{-5},\;112.25{\times}10^{-5},\;and\;247.20{\times}10^{-5}$, respectively. The activation energy of the reaction at $30^{\circ}C$ was 43 kcal/mole. The protective effects of sucrose, sorbitol, glycine, alanine and Na-glutamate were increased with the concentration but the effects of sorbitol and Na-glutamate decreased beyond 1.0 mole. Basic amino acids such as arginine and lysine did not revealed any protective effect on the thermal denaturation. In case of mixed addition, the effects of Na-glutamate to glycine, sorbitol to glycine, and sorbitol to sucrose or sorbitol to Na-glutamate were enhanced 1.2 to 7.0 times as much as that of control (ratio of mixing; 1:1, range of concentration; 0.5 to 1.25 mole). Under the frozen condition at $-20^{\circ}C$, two mixtures such as Na-glutamate to glycine and sorbitol to sucrose apparently revealed the protective effects.

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Electronic Spectroscopy of Protonated Tyr-Ala Dipeptide Ions (Tyr-Ala 펩타이드 이온의 전자전이 분광 연구)

  • Choi, Chang-Min;Kwon, Jang-Sook;Kim, Hwan-Jin;Yoon, Tae-Oh;Yang, Min-O;Kim, Nam-Joon
    • Journal of the Korean Chemical Society
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    • v.51 no.4
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    • pp.318-323
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    • 2007
  • Electronic photofragmentation spectrum of protonated tyrosine-alanine dipeptide ions(YAH+) was obtained in the wavenumber region of 34500~36700 cm-1 using a quadrupole ion trap time-of-flight mass spectrometer (QIT-TOFMS). YAH+ ions were produced by electrospray ionization, stored in the ion trap and then irradiated by ultraviolet laser pulses which induced photofragmentation of the ions. The electronic photofragmentation spectrum was obtained by monitoring the photodissociation yields of YAH+ ions as a function of the laser wavelength. The spectrum exhibited two broad peaks which were assigned as S1 and S2 by theoretical calculations using a time-dependent density functional method. The broad widths of the peaks in the spectrum were explained by the overlaps of the peaks originated from various conformers of YAH+ ions which were present in the gas phase at room temperature and also by the contributions of the hot bands.

A Study on the Coefficient of Linear Extensibility of various Paddy Soils in Korea (우리나라 수종(数種) 답토양(畓土壤)의 선형팽창(線型膨脹) 지수(指数)에 관(關)한 연구(硏究))

  • Jung, Yeun-Tae;Ha, Ho-Sung
    • Korean Journal of Soil Science and Fertilizer
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    • v.16 no.1
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    • pp.1-6
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    • 1983
  • The results of COLE(Coefficient of Linear Extensibility) measurement on various paddy soils in Korea are summarized as follows; 1. The COLE values of paddy soil in Korea varied from 0.024 to 0.094 in the surface soil while in the sub-surface soils those were ranging from 0.022 to 0.115. The poorer the relative drainage and the finer the texture caused, the greater the COLE values. 2. The matured clayey soils on fluvio-marine plains and local alluvium derived from the Tertiary materials have COLE values more than 0.09 which is demonstrated that the necessity of COLE measurement throughout profiles so that could be considered the characteristic in the characteristic of those soils. 3. The clay content has the highest positive correlation (r=0.81~0.76) values. The content of organic matter, water content at 1/3 bar, Atterberg limits, water stable aggregate etc. also have significant positive correlation with COLE values while the context of sand and silt show negative correlation. 4. Although the COLE values measured on horizontal linear bases were slightly greater than those measured on volume bases practicability was for granted. For more accurate measurement of COLE, it is reasonable to have the average values of COLE calculated from the horizontal and vertical bases.

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A Comparative Study on Chemistry Education Contents of South Korea and North Korea (남한과 북한의 화학교육 내용 요소 비교 연구)

  • Min, Byoung Wook;Park, Hyun Ju
    • Journal of the Korean Chemical Society
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    • v.66 no.2
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    • pp.124-135
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    • 2022
  • The purpose of this study was to analyze the chemisry education contents of South Korea and North Korea for understanding chemistry education of North Korea. Chemistry education in South and North Korea was investigated in terms of learning period and learning quantaty. Especially, what content North Korea learned prior to South Korea and what contents learned more were analyzed. The subjects of this study were South Korean 2015 revised National Science Curriculum and North Korean science textbooks in Kim Jong-un era. The North Korean textbooks analyzed are 'Nature' for North Korean elementary school 3, 'Natural Science' for North Korean middle school 1 and 2, and 'Chemistry' for North Korean high school 1 and 2. The analysis results are as follows. First, the content elements to be learned in advance in North Korean textbooks were density, oxidation and reduction, battery, and atomic weight. Second, the content elements additionally learned in North Korean textbooks include separation of mixtures, fuels, oxidation and reduction, metals, organic and inorganic substances, metals and non-metal oxides and hydroxides, inorganic substances used as fertilizers, nutritional substances, and salt reaction and utilization, atomic orbitals, hybridization of orbitals, coordination bonds and complexes. As a future research task, a qualitative analysis of the elements of North Korean chemistry, the activities of textbooks, and an experimental analysis were proposed.