Neutron diffraction and computer simulation study of liquid CS2 and CSe2

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Abstract

The structure factor of liquid CS2 has been measured at ambient temperature by the 7C2 diffractometer at the Laboratoire Leon Brillouin †, Saclay, France. The result has been modelled by the reverse Monte Carlo (RMC) method. The only reported neutron diffraction measurement on liquid CSe2 has also been investigated in detail. In both cases initial configurations for the RMC runs have been obtained by molecular dynamics simulation using a simple soft sphere potential. It has been found that the main features of experimental results have been reproduced even by this choice suggesting that the structure of these systems is almost entirely described by the excluded volume. Examination of model size dependence of results has also been carried out revealing the importance of using large simulation boxes.

Original languageEnglish
Pages (from-to)1149-1156
Number of pages8
JournalMolecular Physics
Volume97
Issue number11
DOIs
Publication statusPublished - Jan 1 1999

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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