Neutron diffraction and computer simulation study of liquid CS2 and CSe2

Research output: Contribution to journalArticle

12 Citations (Scopus)

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
Publication statusPublished - 1999

Fingerprint

Neutron Diffraction
Monte Carlo Method
Molecular Dynamics Simulation
Neutron diffraction
Computer Simulation
France
neutron diffraction
computerized simulation
Temperature
Computer simulation
Diffractometers
Liquids
liquids
diffractometers
ambient temperature
Monte Carlo method
boxes
Molecular dynamics
Monte Carlo methods
simulation

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Neutron diffraction and computer simulation study of liquid CS2 and CSe2 . / Jóvári, P.

In: Molecular Physics, Vol. 97, No. 11, 1999, p. 1149-1156.

Research output: Contribution to journalArticle

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