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Issue 29, 2017
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Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility

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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

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Publication details

The article was received on 03 May 2017, accepted on 26 Jun 2017 and first published on 27 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP02918G
Citation: Phys. Chem. Chem. Phys., 2017,19, 18968-18974
  • Open access: Creative Commons BY license
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    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

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