Abstract

PUSZTAI, L.; DOMINGUEZ, H.  and  PIZIO, O.A.. The structure of dimerizing fluids from "experimental" diffraction data by reverse Monte Carlo modelling. Rev. mex. fis. [online]. 2003, vol.49, n.3, pp.212-218. ISSN 0035-001X.

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.

Keywords : Chemically associating liquids; difraction data; reverse Monte Carlo modelling.