On the reaction coordinate for seeded crystallisation

Autor(en)

Swetlana Jungblut, Christoph Dellago

Abstrakt

Small pre-structured seeds introduced into an undercooled fluid are known to increase the crystal nucleation rate by some orders of magnitude, if the structure of the seeds is commensurate with the bulk crystalline phase. The presence of such seeds also alters the crystallisation mechanism by favouring particular structures at the early stages of the nucleation process. Here, we study with computer simulations the effect of small face-centred cubic and body-centred cubic seeds on the crystallisation of a Lennard-Jones liquid in the strongly undercooled regime. We find that seeds with body-centred cubic structure lead to a larger enhancement of the crystallisation rate than face-centred cubic seeds. An analysis of recurrence times reveals that the size of the largest crystalline cluster used as reaction coordinate is affected by pronounced memory effects, which depend on the particular seed structure and point to the importance of structural information in the definition of a good reaction coordinate for crystallisation.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

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

Band

113

Seiten

2735-2741

Anzahl der Seiten

7

ISSN

0026-8976

DOI

https://doi.org/10.1080/00268976.2015.1038326

Publikationsdatum

09-2015

Peer-reviewed

Ja

ÖFOS 2012

103015 Kondensierte Materie, 103029 Statistische Physik

Schlagwörter

ASJC Scopus Sachgebiete

Condensed Matter Physics, Molecular Biology, Biophysics, Physical and Theoretical Chemistry

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/f68988b8-489b-47ad-8bce-31eca7485493