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  • Articles  (4)
  • Atomic orbitals  (2)
  • aluminium  (2)
  • Springer  (4)
  • 1995-1999  (4)
  • Chemistry and Pharmacology  (4)
  • Computer Science
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  • Articles  (4)
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Keywords
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  • Springer  (4)
Years
  • 1995-1999  (4)
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Topic
  • 1
    Electronic Resource
    Electronic Resource
    Nickel ferrite as inert anodes in aluminium electrolysis: Part I Material fabrication and preliminary testing (1999)
    Springer
    Journal of applied electrochemistry 29 (1999), S. 293-299 
    Details
    ISSN: 1572-8838
    Keywords: aluminium ; cermet ; electrode ; electrolysis ; inert ; NiFe2O4
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
    Notes: Abstract Dense, sintered samples of nickel ferrite/nickel oxide–copper cermets were produced and characterized. Three compositions were chosen, each with different NiO content. A new method of powder preparation involving no use of water as dispersant resulted in a well-dispersed ceramic phase with smaller metal grains than previously reported. The individual phases in the cermets were analysed quantitatively using energy-dispersive X-ray microanalysis, and significant differences between the materials were found. The electrical conductivity of the materials was measured, showing interesting properties not previously described. Reaction sintering was tried and found to lead to a microstructure different from that obtained with pre-calcined powder. The nickel contamination level in the electrolyte did not reach steady state after 4h of electrolysis. Iron and copper did seem to reach steady state after some irregular behaviour early in the tests. The total contamination level of anode constituents in the deposited metal was as low as 0.116wt%. These encouraging results seemed to be partly related to the cell configuration giving very slow mass transfer from the electrolyte into the metal.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1003460220418
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  • 2
    Electronic Resource
    Electronic Resource
    Nickel ferrite as inert anodes in aluminium electrolysis: Part II Material performance and long-term testing (1999)
    Springer
    Journal of applied electrochemistry 29 (1999), S. 301-311 
    Details
    ISSN: 1572-8838
    Keywords: aluminium ; cermet ; electrode ; electrolysis ; inert ; NiFe2O4
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Electrical Engineering, Measurement and Control Technology
    Notes: Abstract The behaviour of three different compositions based on nickel ferrite–nickel oxide–copper cermets was investigated as anode materials in laboratory electrolysis tests for 50h in a conventional cryolite-based electrolyte. The corrosion of the anodes was assumed to be mass transfer controlled and the transfer of impurities into the electrolyte and subsequently into the cathodically deposited metal was studied. The results indicate that the materials corroded in a controlled manner. Mass transfer coefficients of species from the anode to the electrolyte were of the order of 10−4ms−1 while the mass transfer coefficients for transfer of the species from the electrolyte into the deposited metal were of the order of 10−6ms−1. Nickel exhibited significantly lower mass transfer coefficients than those of iron and copper. The extrapolated corrosion rates of the anode ranged 1.2–2.0 cm year−1, which is acceptable from an industrial perspective. The contamination of the deposited aluminium with respect to Ni and Cu was, however, too high to meet current specifications for commercial grade metal. Post-electrolysis examination of the anodes showed that a reaction layer of approximately 50μm thickness was formed on the anodes. This layer did not contain any metal grains and seemed to prevent preferential corrosion of the metal phase in the underlying cermet.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1003464304488
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  • 3
    Electronic Resource
    Electronic Resource
    Orbital connections for perturbation-dependent basis sets (1995)
    Springer
    Theoretical chemistry accounts 90 (1995), S. 421-439 
    Details
    ISSN: 1432-2234
    Keywords: Perturbation-dependent basis sets ; Atomic orbitals ; Molecular orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural connection reduces the size of the relaxation term, leading to faster convergence of the response equations. The physical separation of the terms also means that first-order non-adiabatic coupling matrix elements can be obtained in a very simple way from a molecular Hessian calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113545
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  • 4
    Electronic Resource
    Electronic Resource
    Orbital connections for perturbation-dependent basis sets (1995)
    Springer
    Theoretica chimica acta 90 (1995), S. 421-439 
    Details
    ISSN: 0040-5744
    Keywords: Key words: Perturbation-dependent basis sets ; Atomic orbitals ; Molecular orbitals
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary.  The use of perturbation-dependent basis sets is analysed with emphasis on the connection between the basis sets at different values of the perturbation strength. A particular connection, the natural connection, that minimizes the change of the basis set orbitals is devised and the second quantization realization of this connection is introduced. It is shown that the natural connection is important for the efficient evaluation of molecular properties and for the physical interpretation of the terms entering the calculated properties. For example, in molecular Hessian calculations the natural connection reduces the size of the relaxation term, leading to faster convergence of the response equations. The physical separation of the terms also means that first-order non-adiabatic coupling matrix elements can be obtained in a very simple way from a molecular Hessian calculation.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113545
    Location Call Number Expected Availability
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    Paper (German National Licenses)
    Fulltext
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