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2001 (3)
2000 (1)
1Author    Masahiko Matsumiya, Ryuzo Takagi3Requires cookie*
 Title    Estimation of the Enrichment of Cs in Molten Chloride and Fluoride Systems by Molecular Dynamics Simulation  
 Abstract    For the pyrochemical reprocessing of spent metallic fuels in molten salt baths it is of importance to estimate the enrichment degree of Cs. A molecular dynamics simulation has been executed on molten (Li, Na, Cs)Cl at 900 K and (Li, Na, Cs)F at 925 K for various compositions in order to calculate the relative differences in the internal cation mobilities of Cs in molten LiCl-NaCl equimolar mixtures and the LiF-NaF eutectic. According to these results the self-exchange velocities of Li+, Na+ and Cs+ with respect to Cl" and F~ have similar tendencies at each composition, and Cs can be enriched effectively up to xCs = 0.5 -0.6 in LiCl-NaCl melts. In addition, the sequence of the calculated self-diffusion coefficients for various compositions was in a fair agreement with that of the obtained self-exchange velocities. 
  Reference    Z. Naturforsch. 56a, 279—287 (2001); received December 8 2000 
  Published    2001 
  Keywords    Molten Ternary Fluorides, Molecular Dynamics Simulation, Internal Cation Mobility, Self-exchange Velocity, Self-diffusion Coefficient 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0279.pdf 
 Identifier    ZNA-2001-56a-0279 
 Volume    56 
2Author    Masahiko Matsumiya, Ryuzo Takagi3Requires cookie*
 Title    Molecular Dynamics Study on the Adsorption Selectivity for Negative Elements in Aluminosilicates  
 Abstract    For the pyrochemical reprocessing o f spent metallic nuclear fuels in molten salt baths it is important to investigate the adsorption selectivity o f cations in aluminosilicates. A molecular dynamics simulation has been performed on sodalite and zeolite with exchangeable monovalent and multivalent cationic fission products at 673 K in order to calculate their self-diffusion coefficients in the aluminosilicate framework and estimate the selectivity o f the exchangeable cations. The results enables us to conclude that the self-diffusion coefficients of monovalent cations decrease with increasing ionic radius. The order of the adsorption selectivity is Li < K < Na < Cs in sodalite and Li < Na < K < Cs in zeolite. The self-diffusion coefficients of multivalent cations are almost independent o f the ionic radius, and these cations are in aluminosilicates more stable than monovalent cations. The results are consistent with the experimental results. 
  Reference    Z. Naturforsch. 56a, 459—165 (2001); received February 9 2001 
  Published    2001 
  Keywords    Adsorption Selectivity, Aluminosilicates Framework, Molecular Dynamics Simulation, Negative Elements, Self-diffusion Coefficient, Sodalite, Zeolite 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0459.pdf 
 Identifier    ZNA-2001-56a-0459 
 Volume    56 
3Author    Masahiko Matsumiya, Ryuzo TakagiRequires cookie*
 Title    A Molecular Dynamics Simulation of the Molten Ternary System (Li, K, Cs)Cl  
 Abstract    The self-exchange velocity (SEV) of neighboring unlike ions, has been evaluated by molecular dynamics simulations of molten CsCl, (Li, K)C1 and (Li, K, Cs)Cl at 673 K. From the increase of the SEV's in the same order as the internal mobilities it is conjectured that there is a strong correlation between these two properties. The pair correlation functions, and the self-diffusion coefficients and the SEV's of Li + , K + , and Cs + with reference to CP have also been calculated. The results allow to conclude that the self-exchange velocity of the cations become v Cs < v K < v Li at x Cs =0.1 and v Li < v K < v Cs at x Cs > 0.4. The sequence of the self-diffusion coefficients agrees with that of the SEV's. The results enable to conclude that it is possible to enrich Cs at up to JC Cs ~ 0.3 -0.4 in the molten LiCl-KCl eutectic system. 
  Reference    Z. Naturforsch. 55a, 856—860 (2000); received October 16 2000 
  Published    2000 
  Keywords    Chemla Effect, Internal Cation Mobility, Molten Ternary System, Molecular Dynamics Simulation, Self-exchange Velocity, Self-Diffusion Coefficient 
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 TEI-XML for    default:Reihe_A/55/ZNA-2000-55a-0856.pdf 
 Identifier    ZNA-2000-55a-0856 
 Volume    55 
4Author    Masahiko Matsumiya, Ryuzo Takagi3Requires cookie*
 Title    Molecular Dynamics Simulation of the Internal Mobilities in Molten (D y ^ K ) Cl  
 Abstract    Molecular dynamics simulations have been performed on molten (Dyi/3,K)C1 at 1093 K in order to compare the calculated self-exchange velocity (SEV), self-diffusion coefficient (D) and electrical con­ ductivity with the corresponding experimental results. It was found that SEV, v, and D of potassium de­ crease with increasing concentration of dysprosium, as expected from the internal mobility, b. The decrease of bK, vK, and DK are ascribed to the tranquilization effect by Dy3+ which strongly inter­ acts with CP. On the contrary, bDy, vDy, and £>Dy increase with increasing concentration of Dy3+. This may be attributed to the stronger association of Dy3+ with Cl~ due to the enhanced charge asym­ metry of the two cations neighboring to the Cl-. In addition, the sequence of the calculated SEV's, D's and electrical conductivities for the various compositions were consistent with those of the referred ex­ perimental results. 
  Reference    Z. Naturforsch. 56a, 273—278 (2001); received January 22 2001 
  Published    2001 
  Keywords    Electrical Conductivity, Internal Cation Mobility, Molten DyCl3-KCl, Molecular Dynam­ ics Simulation, Self-exchange Velocity, Self-diffusion Coefficient 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0273.pdf 
 Identifier    ZNA-2001-56a-0273 
 Volume    56