Numerical study of a calamitic liquid-crystal model: phase behavior and structure.
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.
Cinacchi
Giorgio
G
Dipartimento di Chimica, Università di Pisa, Italy.
De Gaetani
Luca
L
Tani
Alessandro
A