Neutron diffraction measurements have been performed on orthobaric liquid Cl2 at 393 K and 412 K. The intermolecular structure factor, D(M)(Q), and the atom-atom pair correlation function g(r) have been derived. The D(M)(Q) reveals the presence of strong orientational correlations also at these high temperatures and low densities. Furthermore, the analysis of g(r) shows that the structure of liquid Cl2 does not change appreciably along the coexistence curve from the triple point up to the critical. Comparison between the experimental g(r) and the results of molecular dynamics (MD) simulations, using the A2 intermolecular potential, clearly indicates some inadequacies of this potential model even though it is able to reproduce the main features of the experimental g(r).
Structure factor measurements of liquid Cl2at high temperatures
PETRILLO, Caterina;
1991
Abstract
Neutron diffraction measurements have been performed on orthobaric liquid Cl2 at 393 K and 412 K. The intermolecular structure factor, D(M)(Q), and the atom-atom pair correlation function g(r) have been derived. The D(M)(Q) reveals the presence of strong orientational correlations also at these high temperatures and low densities. Furthermore, the analysis of g(r) shows that the structure of liquid Cl2 does not change appreciably along the coexistence curve from the triple point up to the critical. Comparison between the experimental g(r) and the results of molecular dynamics (MD) simulations, using the A2 intermolecular potential, clearly indicates some inadequacies of this potential model even though it is able to reproduce the main features of the experimental g(r).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
