Schedule Jun 07, 2012
Transferability of Coarse Grained Models: Multiscale Simulations of Liquid Crystalline Phase Transitions
Christine Peter (MPI-P)

Inherent to the process of reducing the number of degrees of freedom of a system are limitations regarding the representability and the transferability of the resulting coarse grained (CG) models. Here, representability refers to the question which structural or thermodynamic properties are reproduced by the CG model, and transferability refers to the question to which extent a CG model is applicable at a state-point that differs from the one where it was parametrized.

I will show one example of a CG model for a liquid crystalline (LC) compound containing an azobenzene mesogen. The CG model is structurally consistent with an underlying all-atom reference model both in the smectic and the isotropic state, and it reproduces the smectic/isotropic phase transition at the correct density and temperature. This remarkable transferability across a phase transition was achieved by choosing an appropriate state point for the reference simulation for the structure-based coarse graining procedure. The reference state point was the supercooled liquid just below the smectic/isotropic phase transition which is characterized by a high degree of local nematic order while being overall isotropic.

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