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1Author    C. Margheritis, C. SinistriRequires cookie*
 Abstract    This paper describes a method for a simple evaluation of the polarization energy in molten salt systems, by which it is possible to go, without heavy computational cost, from the rigid to the soft ion model. The method is based on the observation that, within the movements of single ions in the Monte Carlo chain, the deviation of the polarization energy is a linear function of the deviation of the Coulomb energy. An extended numerical application has been carried out for molten Lil at 800, 1200 and 1453 (b. p.) K. The parameters that are mostly affected by the used model are put into evidence. 
  Reference    Z. Naturforsch. 43a, 129—132 (1988); received November 19 1987 
  Published    1988 
  Keywords    Interionic potential, Polarization, Monte Carlo, Simulation, Molten Lil 
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 TEI-XML for    default:Reihe_A/43/ZNA-1988-43a-0129.pdf 
 Identifier    ZNA-1988-43a-0129 
 Volume    43 
2Author    Roman Goc, JanW. WąsickiRequires cookie*
 Title    Computer Simulation of the Order-Disorder Transition in Ammonium Chloride  
 Abstract    The phase transition at T c = 243 K in ammonium chloride is well established to be of the order-disorder type. The ammonium chloride has a CsCl-type cubic structure with hydrogen atoms pointing toward four of the eight chloride ions at the corners of the unit cell. This means that there are two possible orientations of ammonium tetrahedron; a and b. In the ordered phase below the T c temperature all ammonium ions have the same, let it be a, orientation. Above the T c temperature ions are randomly distributed among the two possible orientations a and b. An attempt was made to correlate such structural transition with the second moment of the proton NMR absorption line. This approach was chosen because the second moment is the parameter of the NMR line for which the exact theoretical formula exist, and which is mainly a function of the structure and the reorien-tational state of the studied material. It was found that the NMR second moments calculated for the described above model of the structural transition properly reflect the changes of the experimental NMR second moments measured at temperatures below and above this transition. 
  Reference    Z. Naturforsch. 52a, 609—613 (1997); received June 18 1997 
  Published    1997 
  Keywords    NMR, Ammonium chloride, Phase transition, Simulation 
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 TEI-XML for    default:Reihe_A/52/ZNA-1997-52a-0609.pdf 
 Identifier    ZNA-1997-52a-0609 
 Volume    52 
3Author    R. Goc, J. Wąsicki, S. LewickiRequires cookie*
 Title    Ammonium Ions Dynamics in NH 4 Br -Proton NMR T 1 Measurements and Simulations  
 Abstract    Monte Carlo simulation of correlation functions for ammonium bromide have been carried out and the NMR relaxation times T { resulting from these functions were calculated. Results of simulations are compared to experimental values of T x measured in the temperature range 92 K to 292 K. 
  Reference    Z. Naturforsch. 54a, 689—694 (1999); received October 29 1999 
  Published    1999 
  Keywords    NMR, NH 4 Br, Relaxation, Monte Carlo, Simulation 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0689.pdf 
 Identifier    ZNA-1999-54a-0689 
 Volume    54 
4Author    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 
5Author    W. DrabowiczRequires cookie*
 Title    Molecular Dynamics Study of the Structural and Dynamical Properties of Liquid Tetrahydrofuran  
 Abstract    A molecular dynamics simulation has been performed to investigate the structural and dynamical properties of liquid tetrahydrofuran. In particular, we have calculated six radial distribution func-tions, translational and rotational autocorrelation functions and their associated frequency spectra. 
  Reference    Z. Naturforsch. 45a, 1342—1344 (1990); received January 16 1990 
  Published    1990 
  Keywords    Structural and dynamical properties, Molecular dynamics, Simulation, Tetrahydro-furan 
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 TEI-XML for    default:Reihe_A/45/ZNA-1990-45a-1342.pdf 
 Identifier    ZNA-1990-45a-1342 
 Volume    45