Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility

Autor(en)

Marcello Sega, György Hantal

Abstrakt

Partially miscible solutions can represent a challenge from the computer simulation standpoint, especially if the mutual solubility of the components is so large that their concentrations do not change much from one phase to another. In this case, identifying which molecules belong to which phase becomes a complicated task. Here, we propose a density-based clustering approach with self-tuning capabilities and apply it to the case of the mixture of an ionic liquid with benzene. The almost linear scaling of the algorithm makes it suitable for the analysis of long Molecular Dynamics or Monte Carlo trajectories.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

Eszterházy Károly University of Applied Sciences

Journal

Physical Chemistry Chemical Physics

Band

19

Seiten

18968-18974

Anzahl der Seiten

7

ISSN

1463-9076

DOI

https://doi.org/10.1039/c7cp02918g

Publikationsdatum

08-2017

Peer-reviewed

Ja

ÖFOS 2012

104017 Physikalische Chemie, 103006 Chemische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/df7b98a8-688d-4452-ba1c-2272ba6aee04