Tensor gradient flow for rod-like liquid crystals from molecular model with closure approximation by quasi-entropy

Abstract

In tensor dynamics for liquid crystals derived from molecular models, a common problem is closure approximation. For rod-like molecules, the Bingham closure has proved to outperform other methods because it inherits the gradient flow structure of the molecular model, but is difficult to achieve efficient computations maintaining the gradient flow structure. We propose a closure approximation by the quasi-entropy that has been successfully applied to the free energy, based on which we construct the tensor gradient flow. The quasi-entropy closure has the same symmetry properties as the Bingham closure. The resulting tensor gradient flow is able to constrain the eigenvalues of the tensor within the physical range, guaranteeing the positive definiteness of the dissipation operator given by the higher-order tensors. The quasi-entropy closure is easy to implement since it can be reduced to minimizing an elementary function of three variables. As a result, we construct a numerical scheme preserving the eigenvalue constraints and energy dissipation, with the closure approximation decoupled from solving the scheme. Numerical simulations are carried out for the interface between the isotropic and the uniaxial nematic phase, as well as the defect evolutions, where the higher-order tensors indeed make a difference.