• Title/Summary/Keyword: 원자적 계산

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Synthesis, Spectroscopic, and Biological Studies of Chromium(III), Manganese(II), Iron(III), Cobalt(II), Nickel(II), Copper(II), Ruthenium(III), and Zirconyl(II) Complexes of N1,N2-Bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide (N1,N2-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide의 크롬(III), 망간(II), 철(III), 코발트(II), 니켈(II), 구리(II), 루테늄(III) 및 산화 지르코늄(II) 착물에 대한 합성과 분광학 및 생물학적 연구)

  • Al-Hakimi, Ahmed N.;Shakdofa, Mohamad M.E.;El-Seidy, Ahemd M.A.;El-Tabl, Abdou S.
    • Journal of the Korean Chemical Society
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    • v.55 no.3
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    • pp.418-429
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    • 2011
  • Novel chromium(III), manganese(II), iron(III), cobalt(II), nickel(II), copper(II), ruthenium(III), and zirconyl(II) complexes of $N^1,N^2$-bis(3-((3-hydroxynaphthalen-2-yl)methylene-amino)propyl)phthalamide ($H_4L$, 1) have been synthesized and characterized by elemental, physical, and spectral analyses. The spectral data showed that the ligand behaves as either neutral tridentate ligand as in complexes 2-5 with the general formula $[H_4LMX_2(H_2O)]{\cdot}nH_2O$ (M=Cu(II), Ni(II), Co(II), X = Cl or $NO_3$), neutral hexadentate ligand as in complexes 10-12 with the general formula $[H_4LM_2Cl_6]{\cdot}nH_2O$ (M=Fe(III), Cr(III) or Ru(III)), or dibasic hexadentate ligand as in complexes 6-9 with the general formula $[H_2LM_2Cl_2(H_2O)_4]{\cdot}nH_2O$ (M = Cu(II), Ni(II), Co(II) or Mn(II), and 13 with general formula $[H_4L(ZrO)_2Cl_2]{\cdot}8H_2O$. Molar conductance in DMF solution indicated the non-ionic nature of the complexes. The ESR spectra of solid copper(II) complexes 2, 5, and 6 showed $g_{\parallel}$ >g> $g_e$, indicating distorted octahedral structure and the presence of the unpaired electron in the $N^1,N^2$ orbital with significant covalent bond character. For the dimeric copper(II) complex $[H_2LCu_2Cl_2(H_2O)_4]{\cdot}3H_2O$ (6), the distance between the two copper centers was calculated using field zero splitting parameter for the parallel component that was estimated from the ESR spectrum. The antibacterial and antifungal activities of the compounds showed that, some of metal complexes exhibited a greater inhibitory effect than standard drug as tetracycline (bacteria) and Amphotricene B (fungi).

Release Characteristics of Fission Gases with Spent Fuel Burn-up during the Voloxidation and OREOX Processes (사용후핵연료의 연소도 변화에 따른 산화 및 OREOX 공정에서 핵분열기체 방출 특성)

  • Park, Geun-Il;Cho, Kwang-Hun;Lee, Jung-Won;Park, Jang-Jin;Yang, Myung-Seung;Song, Kee-Chan
    • Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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    • v.5 no.1
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    • pp.39-52
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    • 2007
  • Quantitative analysis on release behavior of the $^{85}Kr\;and\;^{14}C$ fission gases from the spent fuel material during the voloxidation and OREOX process has been performed. This thermal treatment step in a remote fabrication process to fabricate the dry-processed fuel from spent fuel has been used to obtain a fine powder The fractional release percent of fission gases from spent fuel materials with burn-up ranges from 27,000 MWd/tU to 65,000 MWd/tU have been evaluated by comparing the measured data with these initial inventories calculated by ORIGEN code. The release characteristics of $^{85}Kr\;and\;^{14}C$ fission gases during the voloxidation process at $500^{\circ}C$ seem to be closely linked to the degree of conversion efficiency of $UO_2\;to\;U_3O_8$ powder, and it is thus interpreted that the release from grain-boundary would be dominated during this step. The high release fraction of the fission gas from an oxidized powder during the OREOX process would be due to increase both in the gas diffusion at a temperature of $500^{\circ}C$ in a reduction step and in U atom mobility by the reduction. Therefore, it is believed that the fission gases release inventories in the OREOX step come from the inter-grain and inter-grain on $UO_2$ matrix. It is shown that the release fraction of $^{85}Kr\;and\;^{14}C$ fission gases during the voloxidation step would be increased as fuel burn-up increases, ranging from 6 to 12%, and a residual fission gas would completely be removed during the OREOX step. It seems that more effective treatment conditions for a removal of volatile fission gas are of powder formation by the oxidation in advance than the reduction of spent fuel at the higher temperature.

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Cooling Time Determination of Spent Nuclear Fuel by Detection of Activity Ratio $^{l44}Ce /^{l37}Cs$ (방사능비 $^{l44}Ce /^{l37}Cs$ 검출에 의한 사용후핵연료 냉각기간 결정)

  • Lee, Young-Gil;Eom, Sung-Ho;Ro, Seung-Gy
    • Nuclear Engineering and Technology
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    • v.25 no.2
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    • pp.237-247
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    • 1993
  • Activity ratio of two radioactive primary fission products which had sufficiently different half-lives was expressed as functions of cooling time and irradiation histories in which average burnup, irradiation time, cycle interval time and the dominant fissile material of the spent fuel were included. The gamma-ray spectra of 36 samples from 6 spent PWR fuel assemblies irradiated in Kori unit-1 reactor were obtained by a spectrometric system equipped with a high purity germanium gamma-ray detector. Activity ratio $^{l44}$Ce $^{l37}$Cs, analyzed from each spectrum, was used for the calculation of cooling time. The results show that the radioactive fission products $^{l44}$Ce and $^{l37}$Cs are considered as useful monitors for cooling time determination because the estimated cooling time by detection of activity ratio $^{l44}$Ce $^{l37}$Cs agreed well with the operator declared cooling time within relative difference of $\pm$5 % despite the low counting rate of the gamma-ray of $^{l44}$Ce (about 10$^{-3}$ count per second). For the samples with several different irradiation histories, the determined cooling time by modeled irradiation history showed good agreement with that by known irradiation history within time difference of $\pm$0.5 year. From this result, it would be expected to be possible to estimate reliably the cooling time of spent nuclear fuel without the exact information about irradiation history. The feasibility study on identification of and/or sorting out spent nuclear fuel by applying the technique for cooling time determination was also performed and the result shows that the detection of activity ratio $^{l44}$Ce $^{l37}$Cs by gamma-ray spectrometry would be usefully applicable to certify spent nuclear fuel for the purpose of safeguards and management in a facility in which the samples dismantled or cut from spent fuel assemblies are treated, such as the post irradiation examination facility.mination facility.

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Three Crystal Structures of Dehydrated $Ag_{12-x}Na_x-A$ (x = 4, 6, and 8) Treated with Rubidium Vapor (탈수한 $Ag_{12-x}Na_x-A$ (x = 4, 6, 및 8)를 루비듐 증기로 처리한 세가지 결정구조)

  • Lee, Hyeon Do;Kim, Un Sik;Park, Jong Yeol;Kim, Yang
    • Journal of the Korean Chemical Society
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    • v.38 no.3
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    • pp.186-196
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    • 1994
  • Three fully dehydrated partially $Ag^+$-exchanged zeolite A(Ag_4Na_8-A, Ag_6Na_6-A, and Ag_8Na_4-A) were treated at $250^{\circ}C$ with 0.1 torr Rb vapor at 4 h. Their structures were determined by singlecrystal X-ray diffraction methods in the cubic space group $Pm{\bar3}m$ (a = 12.264(4) $\AA$, a = 12.269(1) $\AA$, and a= 12.332(3) $\AA$, respectively) at $22(1)^{\circ}C$, and were refined to the final error indices, R(weighed), of 0.056 with 131 reflections, 0.068 with 108 reflections, and 0.070 with 94 reflections, respectively, for which I > $3\sigma(I).$ In these structures, Rb species are found at three different crystallographic sites; three $Rb^+$ ions per unit cell are located at 8-ring centers, ca. 6.0∼6.8 $Rb^+$ ions are found opposite 6-rings on threefold axes in the large cavity, and ca. 2.5 $Rb^+$ ions are found on three fold axes in the sodalite unit. Also, Ag species are found at two different crystallographic sites; ca. 0.6∼1.0 $Ag^+$ ion lies opposite 4-rings and about 1.8∼4.2 Ag atoms are located near the center of the large cavity. In these structures, the numbers of Ag atoms per unit cell are 1.8, 3.0, and 4.2, respectively, and these are likely to form hexasilver clusters at the centers of the large cavities. The $Rb^+$ ions, by blocking 8-rings, may have prevented silver atoms from migrating out of the structure. Each hexasilver cluster is stabilized by coordination to 6-ring, 8-ring $Rb^+$ ions, and also by coordination to a 4-ring $Ag^+$ ion.

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