%0 Book Section %1 statphys23_0871 %A Mognetti, B.M. %A Dowell, L.G. Mac %A Mueller, M. %A Paul, W. %A Virnau, P. %A Yelash, L. %A Binder, K. %B Abstract Book of the XXIII IUPAP International Conference on Statistical Physics %C Genova, Italy %D 2007 %E Pietronero, Luciano %E Loreto, Vittorio %E Zapperi, Stefano %K canonical coarse-grained diagrams fluids grand mixture models phase physics polymer quadrupolar simulations statphys23 topic-6 %T A new approach to the quantitative prediction of phase behaviour of quadrupolar fluids %U http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=871 %X 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.

@incollection{statphys23_0871, 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.}, added-at = {2007-06-20T10:16:09.000+0200}, address = {Genova, Italy}, author = {Mognetti, B.M. and Dowell, L.G. Mac and Mueller, M. and Paul, W. and Virnau, P. and Yelash, L. and Binder, K.}, biburl = {https://www.bibsonomy.org/bibtex/21f84ab786c30a25b18ae539606e73a04/statphys23}, booktitle = {Abstract Book of the XXIII IUPAP International Conference on Statistical Physics}, editor = {Pietronero, Luciano and Loreto, Vittorio and Zapperi, Stefano}, interhash = {723e36dc60f41fef2007b0d087098042}, intrahash = {1f84ab786c30a25b18ae539606e73a04}, keywords = {canonical coarse-grained diagrams fluids grand mixture models phase physics polymer quadrupolar simulations statphys23 topic-6}, month = {9-13 July}, timestamp = {2007-06-20T10:16:31.000+0200}, title = {A new approach to the quantitative prediction of phase behaviour of quadrupolar fluids}, url = {http://st23.statphys23.org/webservices/abstract/preview_pop.php?ID_PAPER=871}, year = 2007 }