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2001 (1)
1999 (1)
1997 (3)
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 
2Author    Ralf Schmidt, Christian Gebauer, Olaf Klein, Wolfhart SeidelRequires cookie*
 Title    Anisotropie Interaction Potentials for He-Pyrrole, He-Furane and He-Thiophene from total Differential Cross Section Measurements  
 Abstract    Differential cross section measurements are reported for scattering of an improved He-atomic beam by crossed beams of Pyrrole, Furane and Thiophene. The damping of the DCS diffraction oscillations is used to extract reliable anisotropic intermolecular potentials, applying the infinite order sudden approximation (IOSA). 
  Reference    Z. Naturforsch. 52a, 317—322 (1997); received September 19 1996 
  Published    1997 
  Keywords    Molecular Beams, Helium, Interaction Potentials, Aromaticity, Heterocyclic Compounds 
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 TEI-XML for    default:Reihe_A/52/ZNA-1997-52a-0317.pdf 
 Identifier    ZNA-1997-52a-0317 
 Volume    52 
3Author    Markus Hammer, Wolfhart SeidelRequires cookie*
 Title    Helium Atom Scattering from C 2 H 6 , F 2 HCCH 3 , F 3 CCH 2 F and C 2 F 6 in Crossed Molecular Beams  
 Abstract    Rotationally unresolved differential cross sections were measured in crossed molecular beam exper-iments by scattering Helium atoms from Ethane, 1,1-Difluoroethane, 1,1,1,2-Tetrafluoroethane and Hexafluoroethane. The damping of observed diffraction oscillations was used to extract anisotropic interaction potentials for these scattering systems applying the infinite order sudden approximation (IOSA). Binary macroscopic parameters such as second heterogeneous virial coefficients and the coefficients of diffusion and viscosity were computed from these potentials and compared to results from macroscopic experiments. 
  Reference    Z. Naturforsch. 52a, 695—701 (1997); received August 8 1997 
  Published    1997 
  Keywords    Molecular beams, Helium, Interaction potential, Fluoroethanes, Binary coefficients 
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 TEI-XML for    default:Reihe_A/52/ZNA-1997-52a-0695.pdf 
 Identifier    ZNA-1997-52a-0695 
 Volume    52 
4Author    Christian Gebauer, Olaf Klein, Ralf Schmidt, Wolfhart SeidelRequires cookie*
 Title    Helium Atom Scattering from Cyclopentane, Pyrrolidine and Tetrahydrofurane in Crossed Molecular Beams  
 Abstract    Scattering of helium atoms by cyclopentane, pyrrolidine and tetrahydrofurane molecules was ob-served in crossed molecular beam experiments. The intensity of scattered helium atoms, depending on the scattering angle, was measured with high resolution, and the damping of the diffraction oscil-lations of the differential cross sections was used to extract elastic anisotropic interaction potentials for these molecules. The evaluation included a geometric transformation concerning the puckered states of the envelope and the twisted conformation of the molecules. The potentials were found to be rather similar. 
  Reference    Z. Naturforsch. 52a, 425—431 (1997); received February 27 1997 
  Published    1997 
  Keywords    Molecular beams, helium, saturated 5-rings, interaction potentials, ring puckering 
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 TEI-XML for    default:Reihe_A/52/ZNA-1997-52a-0425.pdf 
 Identifier    ZNA-1997-52a-0425 
 Volume    52 
5Author    Siegfried Hess, Bin SuRequires cookie*
 Title    Pressure and Isotropic-Nematic Transition Temperature of Model Liquid Crystals  
 Abstract    The pressure in the gaseous, the isotropic liquid and nematic liquid crystalline states, as well as the isotropic-nematic transition temperature are calculated for a model system composed of non-spherical particles. The potential is a generalization of the Lennard-Jones interaction where the attractive part depends on the relative orientations of the particles and the vector joining their centers of mass. Point of departure is an augmented van der Waals approach. It involves a modified Carnahan-Starling expression associated with the repulsive part of the interaction, and an orientation dependent second virial coefficient, as well as the orientational distribution functions of a pair of particles, linked with the attractive part of the potential. In a high temperature approximation, and for a special choice of model parameters, results are presented and displayed graphically. 
  Reference    Z. Naturforsch. 54a, 559—569 (1999); received June 1 1999 
  Published    1999 
  Keywords    Nematic Liquid Crystal, Interaction Potential, Equation of State 
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 TEI-XML for    default:Reihe_A/54/ZNA-1999-54a-0559.pdf 
 Identifier    ZNA-1999-54a-0559 
 Volume    54