Titel
Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility
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.
Objekt-Typ
Sprache
Englisch [eng]
Persistent identifier
https://phaidra.univie.ac.at/o:561926
Erschienen in
Titel
Physical Chemistry Chemical Physics
Band
19
Ausgabe
29
Seitenanfang
18968
Seitenende
18974
Verlag
Royal Society of Chemistry (RSC)
Erscheinungsdatum
2017
Zugänglichkeit

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