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EnglishWe have studied an idealized calamitic liquid-crystal model, consisting of a linear rigid array of nine soft repulsive spheres, employing both theory and molecular dynamics simulation. The phase behavior (which includes crystalline, smectic, nematic, and isotropic phases) and structure of a collection of these rodlike particles have been determined by molecular dynamics simulation in an isothermal-isobaric ensemble. The liquid crystalline part of the phase diagram has been compared to that emerging from an Onsager-type density-functional theory. We have found a fair agreement between theory and computer simulation results, with a similar accuracy for the smectic to nematic and nematic to isotropic phase transitions.
| Autori interni: | |
| Autori: | G. CINACCHI; L. GE GAETANI; TANI A |
| Titolo: | Numerical study of a calamitic liquid-crystal model: Phase behavior and structure |
| Anno del prodotto: | 2005 |
| Digital Object Identifier (DOI): | 10.1103/PhysRevE.71.031703 |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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