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Phase and interface determination in computer simulations of liquid mixtures with high partial miscibility
2017
Physical Chemistry, Chemical Physics - PCCP
Preserved Fulltext
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. A density-based clustering approach with quasi-linear scaling is shown to provide consistent phase identification.
doi:10.1039/c7cp02918g
pmid:28702659
fatcat:r7nbm6tqe5czpbvu6y6c2gxc7y