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Molecular Physics

An International Journal at the Interface Between Chemistry and Physics

Volume 92, 1997 - Issue 1

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Original Articles

Non-spherical molecules with spherical square-wells revisited: some possible new phase diagrams from density functional theory

Pages 167-172
Published online: 03 Dec 2010
 
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A simple model fluid, in which molecules consist of hard non-spherical cores embedded in spherical square-wells, has been re-examined. Within the Gaussian approximation of Onsager–Parsons–Lee theory, for very narrow attractive square-wells, ordinary liquid–vapour coexistence is preempted by a direct transition between a low density disordered fluid phase and a nematic phase. This is consistent with recent simulation results on fluids of Gay–Berne particles, and of hard spherocylinders with generalized square-wells which probed the effect of changing the ratio of attraction range to molecular elongation. Moreover, coexistence between two nematic phases is found on further decreasing the width of square-well, analogous to the isostructural solid–solid transitions observed in fluids characterized by very short range isotropic interactions.

 
Molecular Physics Longuet-Higgins Young Author's Prize