Go toArchive
Browse byFacets
Bookbag ( 0 )
'Molecular dynamics' in keywords Facet   section ZfN Section A  [X]
Facet   Publication Year 1991  [X]
Results  2 Items
Sorted by   
Publication Year
1991[X]
1Author    S. Itoh, M. Konagai, K. TakahashiRequires cookie*
 Title      
 Abstract    The structural and dynamic properties of molten lithium iodide are investigated at two pressures (334 MPa at 784 K and 1054 MPa at 915 K), using molecular dynamics simulations with Born-Mayer-Huggins type pair potentials. On increasing the pressure, the local packing of the ions changes from tetrahedral to octahedral, the self-exchange velocity in the coordination shells decreases by a factor of 0.031, Du by a factor of 0.033 and D, by a factor of 0.021. M o le c u la r D y n a m ic s S tu d y o f M o lte n L ith iu m Io d id e 
  Reference    Z. Naturforsch. 46a, 155 (1991); received February 15 1990 
  Published    1991 
  Keywords    Molecular dynamics, Liquid structure, Lil, Lithium iodide, Pressure 
  Similar Items    Find
 DEBUG INFO      
 TEI-XML for    default:Reihe_A/46/ZNA-1991-46a-0155.pdf 
 Identifier    ZNA-1991-46a-0155 
 Volume    46 
2Author    Z. T. Lalowicz, S. F. SagnowskiRequires cookie*
 Title     
 Abstract    u ltia x ia l R e o r ie n ta tio n s o f N D ^ Io n s S tu d ie d b y 2 H -N M R S p e c tro s c o p y The density matrix formalism is used to simulate motional averaging in the 2H-NMR spectra of reorienting ND4 ions. The development of the spectra under increasing jump frequency about a single C3 or C2 axis is followed. Next we assume a hierarchy of axes in terms of activation energies sufficient to reach extreme narrowing conditions for some axes before activating jumps about a next one. Primary reorientations about the fastest C3 or C2 symmetry axes define the shape of spectra, the width of which is then stepwise reduced by fast reorientations about the subsequent axes in a postulated sequence of statistically uncorrelated jumps. 
  Reference    Z. Naturforsch. 46a, 829 (1991); received July 11 1991 
  Published    1991 
  Keywords    Deuteron NMR spectroscopy, Molecular dynamics, Ammonium salts, Ammonium ion reorientations -PACS number 7660 
  Similar Items    Find
 DEBUG INFO      
 TEI-XML for    default:Reihe_A/46/ZNA-1991-46a-0829.pdf 
 Identifier    ZNA-1991-46a-0829 
 Volume    46