@Article{CiCP-23-1534,
author = {Yunzhi Li and Weiqing Ren},
title = {Numerical Study of the Isotropic-Nematic Phase Transition in Liquid Crystals Using the String Method},
journal = {Communications in Computational Physics},
year = {2018},
volume = {23},
number = {5},
pages = {1534--1548},
abstract = {<p style="text-align: justify;">We consider a system of liquid crystal modeled by hard spherocylinders. In
certain range of the pressure, the system exhibits two metastable phases: the isotropic
phase and the nematic phase. In the isotropic phase, the spherocylinders are randomly
packed. In contrast, the spherocylinders are well-ordered in the nematic phase. The
isotropic-nematic phase transition is a rare event because it involves the crossing of
energy barrier(s). This makes direct simulations, e.g. using molecular dynamics, of
the transition event infeasible. In this paper, we study the phase transition in a coarse-grained
space formed by two collective variables: the order parameter of the spherocylinders
and the volume of the system. We compute the free energy in the collective
variable space, the minimum free energy path (MFEP) between the isotropic phase and
the nematic phase, and the transition state. Our results reveal the multilayer structure
of the critical nucleus. The nucleus will grow further and evolve to the nematic phase
after it crosses the energy barrier.</p>},
issn = {1991-7120},
doi = {https://doi.org/10.4208/cicp.OA-2017-0100},
url = {http://global-sci.org/intro/article_detail/cicp/11225.html}
}