Derivation of coarse-grained force fields for buckling-induced topological defects of liquid crystals

Microscopic details of buckling-induced topological defects are required for molecular design of smectic liquid crystals to control buckling instability of the layers. In this study, we present a multiobjective optimization method to derive the coarse-grained (CG) force fields with sufficiently precise buckling characteristics including the molecular details for molecular dynamics (MD) simulations. We perform CGMD simulations of buckling deformation at sample points in the CG force field parameter space, from which the response surfaces of objective functions such as the scalar orientational order parameters, critical angles of layer collapse, and radial distribution functions are estimated. Since not all objective functions can be optimized simultaneously, we use a genetic algorithm to calculate the Pareto set of optimal solutions. We select the models with different molecular head-tail symmetries to study buckling deformation. The extracted CG model successfully reproduces the buckling deformation in terms of the collapse of smectic layers through the generation of dislocations with dipole disclinations. We also find that the molecular symmetry is a dominant factor to control the class of the buckling-induced dislocations.