Bulletin of the American Physical Society
APS April Meeting 2019
Volume 64, Number 3
Saturday–Tuesday, April 13–16, 2019; Denver, Colorado
Session E01: Poster Session I (5:45pm-7:45pm)
5:45 PM,
Saturday, April 13, 2019
Sheraton
Room: Plaza Foyer
Abstract: E01.00032 : Following the Nucleation Reaction of Gyroid*
Presenter:
Maile Marriott
(University of Utah)
Authors:
Maile Marriott
(University of Utah)
Laura Lupi
(University of Utah)
Abhinaw Kumar
(University of Utah)
Valeria Molinero
(University of Utah)
In nature, block copolymers form mesophases that are useful in a variety of areas, including photonics, drug release, solar cells, and data storage. The gyroid is both one of the most interesting mesophases and the most difficult to nucleate because it has such a weak first order transition. Here we use molecular dynamics simulations with a model binary mixture of mesogenic nanoparticles to determine the transition state and explore the driving forces behind nucleation. We simulated the spontaneous formation of gyroid and tested the efficiency of a number of order parameters as reaction coordinates. Using Aimless Shooting and Maximum Likelihood Optimization, we find that all of the proposed order parameters are able to distinguish the fully-formed gyroid from the liquid, but they are poor reaction coordinates to identify the transition state. However, in this work, we were able to characterize the transition state by using committor analysis methods.
*The Undergraduate Research Opportunities Program (UROP) at The University of Utah, the United States Army Research Laboratory under Cooperative Agreement Number W911NF-12-2-0023, and the Center for High Performance Computing at the University of Utah.
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