Affiliation:
1. R. F. Smith School of Chemical and Biomolecular Engineering, Cornell University , Ithaca, New York 14853, USA
Abstract
Monte Carlo simulations were used to study the influence of particle aspect ratio on the kinetics and phase behavior of hard gyrobifastigia (GBF). First, the formation of a highly anisotropic nucleus shape in the isotropic-to-crystal transition in regular GBF is explained by the differences in interfacial free energies of various crystal planes and the nucleus geometry predicted by the Wulff construction. GBF-related shapes with various aspect ratios were then studied, mapping their equations of state, determining phase coexistence conditions via interfacial pinning, and computing nucleation free-energy barriers via umbrella sampling using suitable order parameters. Our simulations reveal a reduction of the kinetic barrier for isotropic–crystal transition upon an increase in aspect ratio, and that for highly oblate and prolate aspect ratios, an intermediate nematic phase is stabilized. Our results and observations also support two conjectures for the formation of the crystalline state from the isotropic phase: that low phase free energies at the ordering phase transition correlate with low transition barriers and that the emergence of a mesophase provides a steppingstone that expedites crystallization.
Funder
National Science Foundation
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献