Issue 29, 2017

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.

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

Supplementary files

Article information

Article type
Paper
Submitted
03 May 2017
Accepted
26 Jun 2017
First published
27 Jun 2017
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2017,19, 18968-18974

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

M. Sega and G. Hantal, Phys. Chem. Chem. Phys., 2017, 19, 18968 DOI: 10.1039/C7CP02918G

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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