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'Molecular dynamics' in keywords Facet   section ZfN Section A  [X]
Facet   Publication Year 2001  [X]
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1Author    G. Vöhringer, J. RichterRequires cookie*
 Title    Molecular Dynamics Simulation of Molten Alkali Nitrates  
 Abstract    Molecular dynamics (MD) simulations have been performed for several pure alkali nitrate melts. Special attention was paid to the examination o f the interaction potential: macroscopic quantities like pressure were calculated and compared with real values. To improve the results the commonly used potential for alkali nitrates (Coulomb pair potential and Born-type repulsion) has been extended by a short-range-attraction term to meet the real behaviour o f the liquid. With these improved potentials, simulations of pure L iN 0 3, N a N 0 3, K N 0 3, and R b N 0 3 have been performed with special regard to the influence of size and mass o f the cations on the transport effects to show analogies to isotope effects. The calculated self diffusion coefficients (SDC) have been compared to results obtained with the NMR spin echo method. 
  Reference    Z. Naturforsch. 56a, 337—341 (2001); received April 2 2001 
  Published    2001 
  Keywords    Simulation, Molecular Dynamics, Interaction Potential, Alkali Nitrate, Melt 
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 TEI-XML for    default:Reihe_A/56/ZNA-2001-56a-0337.pdf 
 Identifier    ZNA-2001-56a-0337 
 Volume    56