title: Liquid crystal free energy relaxation by a theoretically informed Monte Carlo method using a finite element quadrature approach.
abstract: A theoretically informed Monte Carlo method is proposed for Monte Carlo simulation of liquid crystals on the basis of theoretical representations in terms of coarse-grained free energy functionals. The free energy functional is described in the framework of the Landau-de Gennes formalism. A piecewise finite element discretization is used to approximate the alignment field, thereby providing an excellent geometrical representation of curved interfaces and accurate integration of the free energy. The method is suitable for situations where the free energy functional includes highly non-linear terms, including chirality or high-order deformation modes. The validity of the method is established by comparing the results of Monte Carlo simulations to traditional Ginzburg-Landau minimizations of the free energy using a finite difference scheme, and its usefulness is demonstrated in the context of simulations of chiral liquid crystal droplets with and without nanoparticle inclusions.
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Julio C
authors.initials: JC
authors.lastname: Armas-Pérez
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Juan P
authors.initials: JP
authors.lastname: Hernández-Ortiz
authors.affiliation: Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA.
authors.forename: Juan J
authors.initials: JJ
authors.lastname: de Pablo