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    Wyświetlanie 1-6 z 6
    Tytuł:
    GNXAS: a software package for advanced EXAFS multiple-scattering calculations and data-analysis
    Autorzy:
    Filipponi, A.
    Di Cicco, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954545.pdf
    Data publikacji:
    2000
    Wydawca:
    Politechnika Gdańska
    Tematy:
    EXAFS
    XAS
    multiple-scattering
    GNXAS
    structure
    Opis:
    Computational and theoretical advances for the interpretation of the X-ray absorption spectroscopy (XAS) cross-section, and associated extended X-ray absorption fine structure (EXAFS) are the basis of an advanced software package for EXAFS data analysis, called GNXAS. This software package is composed of a series of FORTRAN programs for EXAFS data-analysis (including the main codes crymol, phagen, gnpeak, gnxas, and fitheo) together with several utility programs for sample optimization, automatic background subtraction, and edge analysis. The GNXAS package allows scientists to perform accurate multiple-scattering EXAFS calculations of the XAS cross-section achieving a reliable refinement of the structural models in the short-range. These characteristics are useful for taking full advantage of the high data quality obtained at modern synchrotron radiation facilities. The philosophy, methodology, and practical usage aspects of the main data-analysis codes are described in detail. The procedures for the estimation of statistical errors and for the data analysis of liquids and highly disordered systems are also discussed. A useful list of references on the development of the method and applications to various scientific fields is included. The content of the paper can be regarded as a full documentation and guide for proper usage of the current version of the GNXAS software.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 575-669
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    GNXAS: a software package for advanced EXAFS multiple-scattering calculations and data-analysis
    Autorzy:
    Filipponi, A.
    Di Cicco, A.
    Powiązania:
    https://bibliotekanauki.pl/articles/1954548.pdf
    Data publikacji:
    2000
    Wydawca:
    Politechnika Gdańska
    Tematy:
    EXAFS
    XAS
    multiple-scattering
    GNXAS
    structure
    Opis:
    Computational and theoretical advances for the interpretation of the X-ray absorption spectroscopy (XAS) cross-section, and associated extended X-ray absorption fine structure (EXAFS) are the basis of an advanced software package for EXAFS data analysis, called GNXAS. This software package is composed of a series of FORTRAN programs for EXAFS data-analysis (including the main codes crymol, phagen, gnpeak, gnxas, and fitheo) together with several utility programs for sample optimization, automatic background subtraction, and edge analysis. The GNXAS package allows scientists to perform accurate multiple-scattering EXAFS calculations of the XAS cross-section achieving a reliable refinement of the structural models in the short-range. These characteristics are useful for taking full advantage of the high data quality obtained at modern synchrotron radiation facilities. The philosophy, methodology, and practical usage aspects of the main data-analysis codes are described in detail. The procedures for the estimation of statistical errors and for the data analysis of liquids and highly disordered systems are also discussed. A useful list of references on the development of the method and applications to various scientific fields is included. The content of the paper can be regarded as a full documentation and guide for proper usage of the current version of the GNXAS software.
    Źródło:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk; 2000, 4, 4; 575-669
    1428-6394
    Pojawia się w:
    TASK Quarterly. Scientific Bulletin of Academic Computer Centre in Gdansk
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synchrotron microanalytical methods in the study of trace and minor elements in apatite
    Autorzy:
    Rakovan, John
    Luo, Yun
    Borkiewicz, Olaf
    Powiązania:
    https://bibliotekanauki.pl/articles/2086519.pdf
    Data publikacji:
    2008
    Wydawca:
    Polskie Towarzystwo Mineralogiczne
    Tematy:
    synchrotron
    microanalysis
    XRF
    EXAFS
    XANES
    apatite
    Opis:
    Synchrotron X-ray facilities have the capability for numerous microanalytical methods with spatial resolutions in the micron to submicron range and sensitivities as low as ppm to ppb. These capabilities are the result of a high X-ray brilliance (many orders of magnitude greater than standard tube and rotating anode sources); a continuous, or white, spectrum through the hard X-ray region; high degrees of X-ray columniation and polarization; and new developments in X-ray focusing methods. The high photon flux and pulsed nature of the source also allow for rapid data collection and high temporal resolution in certain experiments. Of particular interest to geoscientists are X-ray fluorescence microprobes which allow for numerous analytical techniques including X-ray fluorescence (XRF) analysis of trace element concentrations and distributions; X-ray absorption spectroscopy (XAS) for chemical speciation, structural and oxidation state information; X-ray diffraction (XRD) for phase identification; and fluorescence microtomography (CMT) for mapping the internal structure of porous or composite materials as well as elemental distributions (Newville et al. 1999; Sutton et al. 2002; Sutton et al. 2004). We have employed several synchrotron based microanalytical methods including XRF, microEXAFS (Extended X-ray Absorption Fine Structure), microXANES (X-ray Absorption Near Edge Structure) and CMT for the study of minor and trace elements in apatite (and other minerals). We have also been conducting time resolved X-ray diffraction to study nucleation of and phase transformations among precursor phases in the formation of apatite from solution at earth surface conditions. Summaries of these studies are given to exemplify the capabilities of synchrotron microanalytical techniques.
    Źródło:
    Mineralogia; 2008, 39, 1/2; 31--40
    1899-8291
    1899-8526
    Pojawia się w:
    Mineralogia
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Synchrotron microanalytical methods in the study of trace and minor elements in apatite
    Autorzy:
    Rakovan, J.
    Luo, Y.
    Borkiewicz, O.
    Powiązania:
    https://bibliotekanauki.pl/articles/2086554.pdf
    Data publikacji:
    2008
    Wydawca:
    Polskie Towarzystwo Mineralogiczne
    Tematy:
    synchrotron
    microanalysis
    XRF
    EXAFS
    XANES
    apatite
    Opis:
    Synchrotron X-ray facilities have the capability for numerous microanalytical methods with spatial resolutions in the micron to submicron range and sensitivities as low as ppm to ppb. These capabilities are the result of a high X-ray brilliance (many orders of magnitude greater than standard tube and rotating anode sources); a continuous, or white, spectrum through the hard X-ray region; high degrees of X-ray columniation and polarization; and new developments in X-ray focusing methods. The high photon flux and pulsed nature of the source also allow for rapid data collection and high temporal resolution in certain experiments. Of particular interest to geoscientists are X-ray fluorescence microprobes which allow for numerous analytical techniques including X-ray fluorescence (XRF) analysis of trace element concentrations and distributions; X-ray absorption spectroscopy (XAS) for chemical speciation, structural and oxidation state information; X-ray diffraction (XRD) for phase identification; and fluorescence microtomography (CMT) for mapping the internal structure of porous or composite materials as well as elemental distributions (Newville et al. 1999; Sutton et al. 2002; Sutton et al. 2004). We have employed several synchrotron based microanalytical methods including XRF, microEXAFS (Extended X-ray Absorption Fine Structure), microXANES (X-ray Absorption Near Edge Structure) and CMT for the study of minor and trace elements in apatite (and other minerals). We have also been conducting time resolved X-ray diffraction to study nucleation of and phase transformations among precursor phases in the formation of apatite from solution at earth surface conditions. Summaries of these studies are given to exemplify the capabilities of synchrotron microanalytical techniques.
    Źródło:
    Mineralogia; 2008, 39, 1/2; 31--40
    1899-8291
    1899-8526
    Pojawia się w:
    Mineralogia
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    Inter - and inframolecular dynamics of iron porphyrins
    Autorzy:
    Dziedzic-Kocurek, K.
    Okła, D.
    Stanek, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/147410.pdf
    Data publikacji:
    2013
    Wydawca:
    Instytut Chemii i Techniki Jądrowej
    Tematy:
    EXAFS
    Fe-porphyrins
    molecular interactions
    Mössbauer spectroscopy
    Opis:
    The temperature dependent Mössbauer spectroscopy and EXAFS analysis of the dynamical properties of selected iron-porphyrin derivatives: FeTPPCl and FePPIXCl has been presented. It has been shown that these iron-porphyrin properties may be modified by the outer ligands, but they are also strongly influenced by the intermolecular interactions, which are reduced in frozen solutions of the studied complexes.
    Źródło:
    Nukleonika; 2013, 58, 1; 7-11
    0029-5922
    1508-5791
    Pojawia się w:
    Nukleonika
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
    Tytuł:
    The complementary structural studies of the double metal cyanide type catalysts for the ring opening polymerization of the oxiranes
    Komplementarne badania strukturalne dimetalocyjankowych katalizatorów polimeryzacji z otwarciem pierścienia oksiranowego
    Autorzy:
    Chruściel, A.
    Hreczuch, W.
    Czaja, K.
    Ławniczak-Jabłońska, K.
    Janik, J.
    Powiązania:
    https://bibliotekanauki.pl/articles/947469.pdf
    Data publikacji:
    2016
    Wydawca:
    Sieć Badawcza Łukasiewicz - Instytut Chemii Przemysłowej
    Tematy:
    double metal cyanide catalysts (DMC)
    thermal analysis
    thermogravimetric analysis (TG)
    differential scanning calorimetry (DSC)
    evolved gas analysis (EGA)
    X-ray absorption spectroscopy (XAS)
    X-ray absorption near edge structure (XANES)
    extended X-ray absorption fine structure (EXAFS)
    katalizatory dimetalocyjankowe (DMC)
    analiza termiczna
    analiza termograwimetryczna (TGA)
    różnicowa kalorymetria skaningowa (DSC)
    analiza wydzielanych gazów (EGA)
    rentgenowska absorpcyjna spektroskopia struktury przykrawędziowej (XANES)
    synchrotronowa absorpcyjna spektroskopia rentgenowska (EXAFS)
    Opis:
    The extensive complementary experimental studies of the double metal catalysts (DMC) with two kinds of the organic ligands were performed. The chemical justification of the observed TG/DSC (thermogravimetric analysis/differential scanning calorimetry) steps was proposed. Several organic ligand complexing states were found in both types of catalysts. X-ray absorption spectroscopy (XAS) analysis established that only Zn atoms are the active metallic centers in DMC catalyst regardless the used ligand. Cl atoms were detected near some of Zn atoms. Contrary to the common suppositions no significant amount of oxygen atoms was detected in the closest coordination spheres of Zn.
    Przeprowadzono badania strukturalne katalizatorów dimetalocyjankowych (DMC) z dwoma rodzajami ligandów organicznych. Zaproponowano wyjaśnienie etapów przebiegu krzywych otrzymanych metodą analizy termograwimetrycznej i różnicowej kalorymetrii skaningowej (TG/DSC) badanych katalizatorów. Wykazano obecność kilku stopni związania ligandów w kompleksach DMC. Na podstawie wyników badań z wykorzystaniem absorpcji rentgenowskiej (XAS) stwierdzono, że centrum aktywne katalizatora stanowi atom cynku. W bezpośrednim sąsiedztwie atomów Zn wykryto obecność atomów Cl, natomiast w najbliższych sferach koordynacyjnych atomu Zn nie wykryto atomów tlenu.
    Źródło:
    Polimery; 2016, 61, 6; 421-432
    0032-2725
    Pojawia się w:
    Polimery
    Dostawca treści:
    Biblioteka Nauki
    Artykuł
      Wyświetlanie 1-6 z 6

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