Multistep nucleation of anisotropic molecules.

ABSTRACT: Phase transition of anisotropic materials is ubiquitously observed in physics, biology, materials science, and engineering. Nevertheless, how anisotropy of constituent molecules affects the phase transition dynamics is still poorly understood. Here we investigate numerically the phase transition of a simple model system composed of anisotropic molecules, and report on our discovery of multistep nucleation of nuclei with layered positional ordering (smectic ordering), from a fluid-like nematic phase with orientational order only (no positional order). A trinity of molecular dynamics simulation, machine learning, and molecular cluster analysis yielding free energy landscapes unambiguously demonstrates the dynamics of multistep nucleation process involving characteristic metastable clusters t

SUBMITTER: Takahashi KZ 

PROVIDER: S-EPMC8421422 | biostudies-literature | 2021 Sep

REPOSITORIES: biostudies-literature