Data versus constraints in reverse Monte Carlo modelling

A case study on molecular liquid CCl4

Guillaume Evrard, L. Pusztai

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

In reverse Monte Carlo modelling, experimental information (i.e. diffraction data) and a priori information (i.e. constraints introduced in the algorithm) are partly redundant. The extent of this redundancy for ('fixed neighbour') constraints determining the molecular geometry is studied systematically in the typical case of liquid CCl4. Results indicate that data with a very limited momentum transfer range are sufficient for deriving the intermolecular structure of such disordered systems when (intra)molecular geometry and intermolecular distances of closest approach are introduced by the appropriate algorithmic constraints.

Original languageEnglish
JournalJournal of Physics Condensed Matter
Volume17
Issue number5 SPEC. ISS.
DOIs
Publication statusPublished - Feb 9 2005

Fingerprint

Momentum transfer
Geometry
Liquids
liquids
Redundancy
Diffraction
redundancy
geometry
momentum transfer
diffraction

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Data versus constraints in reverse Monte Carlo modelling : A case study on molecular liquid CCl4. / Evrard, Guillaume; Pusztai, L.

In: Journal of Physics Condensed Matter, Vol. 17, No. 5 SPEC. ISS., 09.02.2005.

Research output: Contribution to journalArticle

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