Intrinsic frame transport for a model of nematic liquid crystal

✍ Scribed by S. Cozzini; L.F. Rull; G. Ciccotti; G.V. Paolini

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 648 KB
• Volume: 240
• Category: Article
• ISSN: 0378-4371
• DOI: 10.1016/s0378-4371(97)00139-8

✦ Synopsis

We present a computer simulation study of the dynamical properties of a nematic liquid crystal model. The diffusional motion of the nematic director is taken into account in our calculations in order to give a proper estimate of the transport coefficients. Differently from other groups we do not attempt to stabilize the director through rigid constraints or applied external fields. We instead define an intrinsic frame which moves along with the director at each step of the simulation. The transport coefficients computed in the intrinsic frame are then compared against the ones calculated in the fixed laboratory frame, to show the inadequacy of the latter for systems with less than 500 molecules. Using this general scheme on the Gay-Berne liquid crystal model, we evidence the natural motion of the director and attempt to quantify its intrinsic time scale and size dependence. Through extended simulations of systems of different size we calculate the diffusion and viscosity coefficients of this model and compare our results with values previously obtained with fixed director.