Optimising reaction coordinates for crystallisation by tuning the crystallinity definition

Autor(en)

Swetlana Jungblut, Andreas Singraber, Christoph Dellago

Abstrakt

We apply maximum likelihood analysis to optimise crystallisation measures based on Steinhardt bond order parameters. Assuming that the size of the largest cluster of crystalline particles serves as a good reaction coordinate for the freezing transition, we write down the likelihood to observe the committor values computed for a large number of configurations. We then maximise the likelihood function by varying the parameters that enter the definition of crystallinity. For the crystallinity definition considered here this parameter set consists of the thresholds for the next-neighbour distance, the strength of the crystalline bonds and the number of crystalline connections. The optimum parameter set found by the likelihood maximisation differs considerably from the parameters that are commonly used, but leads only to a marginal improvement of the quality of the reaction coordinate.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Molecular Physics: an international journal in the field of chemical physics

Band

111

Seiten

3527-3533

Anzahl der Seiten

7

ISSN

0026-8976

DOI

https://doi.org/10.1080/00268976.2013.832820

Publikationsdatum

12-2013

Peer-reviewed

Ja

ÖFOS 2012

103036 Theoretische Physik, 103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/c9ece3e3-92ce-4973-8e1f-9944174e36f9