The structure of dimerizing fluids from "experimental" diffraction data by reverse Monte Carlo modelling

L. Pusztai, H. Dominguez, O. A. Pizio

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Molecular dynamics simulations of systems consisting of monoatomic and diatomic species, which mimick equilibrium distributions of particles in dimerizing associating fluids under given external conditions have been performed. The results of these simulations are given in terms of pair distribution functions of atoms and of the corresponding structure factors. The data are considered as "experimental input" for the reverse Monte Carlo (RMC) modelling focused in the evaluation of the (a priori, unknown) composition of the system, and at getting insight into structural properties that are implicitely contained in the experimental structure factor. We discuss usefulness of the simulation scheme, its accuracy and limitations to intend the application of the RMC modelling for more complex associating fluids.

Original languageEnglish
Pages (from-to)212-218
Number of pages7
JournalRevista Mexicana de Fisica
Volume49
Issue number3
Publication statusPublished - Jun 2003

Fingerprint

fluids
diffraction
simulation
distribution functions
molecular dynamics
evaluation
atoms

Keywords

  • Chemically associating liquids
  • Difraction data
  • Reverse Monte Marlo modelling

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

The structure of dimerizing fluids from "experimental" diffraction data by reverse Monte Carlo modelling. / Pusztai, L.; Dominguez, H.; Pizio, O. A.

In: Revista Mexicana de Fisica, Vol. 49, No. 3, 06.2003, p. 212-218.

Research output: Contribution to journalArticle

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