- Journal Home
- Volume 36 - 2024
- Volume 35 - 2024
- Volume 34 - 2023
- Volume 33 - 2023
- Volume 32 - 2022
- Volume 31 - 2022
- Volume 30 - 2021
- Volume 29 - 2021
- Volume 28 - 2020
- Volume 27 - 2020
- Volume 26 - 2019
- Volume 25 - 2019
- Volume 24 - 2018
- Volume 23 - 2018
- Volume 22 - 2017
- Volume 21 - 2017
- Volume 20 - 2016
- Volume 19 - 2016
- Volume 18 - 2015
- Volume 17 - 2015
- Volume 16 - 2014
- Volume 15 - 2014
- Volume 14 - 2013
- Volume 13 - 2013
- Volume 12 - 2012
- Volume 11 - 2012
- Volume 10 - 2011
- Volume 9 - 2011
- Volume 8 - 2010
- Volume 7 - 2010
- Volume 6 - 2009
- Volume 5 - 2009
- Volume 4 - 2008
- Volume 3 - 2008
- Volume 2 - 2007
- Volume 1 - 2006
Commun. Comput. Phys., 23 (2018), pp. 1534-1548.
Published online: 2018-04
Cited by
- BibTex
- RIS
- TXT
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.
}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.OA-2017-0100}, url = {http://global-sci.org/intro/article_detail/cicp/11225.html} }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.