Comparison of short-range-order in liquid- and rotator-phase states of a simple molecular liquid: A reverse Monte Carlo and molecular dynamics analysis of neutron diffraction data

Journal Article · Mon Oct 01 00:00:00 EDT 2007 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PHYSREVB.76.134203· OSTI ID:21052697

Pardo, Luis Carlos; Tamarit, Josep Lluis; Veglio, Nestor; Bermejo, Francisco Javier; Cuello, Gabriel Julio ^[1]

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1. Departament de Fisica i Enginyeria Nuclear, Laboratori de Caracteritzacio de Materials, Escola Tecnica Superior d'Enginyeria Industrial de Barcelona Universitat Politecnica de Catalunya, Diagonal, 647 08028 Barcelona, Catalonia (Spain)

The short-range order (SRO) correlations in liquid- and rotator-phase states of carbon tetrachloride are revisited here. The correlation of some angular magnitudes is used to evaluate the positional and orientational correlations in the liquid as well as in the rotator phase. The results show significant similitudes in the relative position of the molecules surrounding a central one but striking differences in their relative orientations, which could explain the changes in SRO between the two phases and the puzzling behavior of the local density in the liquid and rotator phases.

• OSTI ID: 21052697
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Vol. 76, Issue 13; Other Information: DOI: 10.1103/PhysRevB.76.134203; (c) 2007 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON COMPOUNDS
CARBON TETRACHLORIDE
COMPARATIVE EVALUATIONS
CORRELATIONS
DENSITY
LIQUIDS
MOLECULAR DYNAMICS METHOD
MOLECULAR STRUCTURE
MOLECULES
MONTE CARLO METHOD
NEUTRON DIFFRACTION