Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility
- Author(s)
- Marcello Sega, György Hantal
- Abstract
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(s)
- Computational and Soft Matter Physics
- External organisation(s)
- Eszterházy Károly University of Applied Sciences
- Journal
- Physical Chemistry Chemical Physics
- Volume
- 19
- Pages
- 18968-18974
- No. of pages
- 7
- ISSN
- 1463-9076
- DOI
- https://doi.org/10.1039/c7cp02918g
- Publication date
- 08-2017
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 104017 Physical chemistry, 103006 Chemical physics
- Keywords
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/df7b98a8-688d-4452-ba1c-2272ba6aee04