We 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:||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|