A new approach to the quantitative prediction of phase behaviour
of quadrupolar fluids
Abstract Book of the XXIII IUPAP International Conference on Statistical Physics, Genova, Italy, (9-13 July 2007)Abstract
We investigate the phase behaviour of simple quadrupolar
substances using grand-canonical Monte Carlo simulations.
The molecules are described by Lennard-Jones beads with
additional quadrupole-quadrupole interactions.
After matching the critical temperature and density of the simulations with
the experimental ones, the model is able to reproduce quantitatively
the phase diagram for several quadrupolar substances without
introducing any fitting parameter.
Furthermore, we apply this model to mixtures of oligomers in a
quadrupolar solvent. Previous investigations have failed to predict
a correct type of the binary phase behaviour without modifying the
Lorentz-Berthelot mixing rule. Here, we discuss how the introduction
of quadrupolar interactions improves the description of mixture phase
diagrams. The prediction of mixture phase behaviour from properties of the
pure components seems to be within reach.