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

Literature Information

Publication Date 2017-06-27
DOI 10.1039/C7CP02918G
Impact Factor 3.676
Authors

Marcello Sega


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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.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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