Principal component analysis of the excluded area of two-dimensional hard particles

• Published in: The Journal of chemical physics 2019-05, Vol.150 (18), p.184906-184906
• Main Authors: Geigenfeind, Thomas, de las Heras, Daniel
• Format: Article
• Language: English
• Subjects: Computer simulation; Elongation; Orientation; Particle shape; Principal components analysis; Two dimensional models
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.5092865

The excluded area between a pair of two-dimensional hard particles with given relative orientation is the region in which one particle cannot be located due to the presence of the other particle. The magnitude of the excluded area as a function of the relative particle orientation plays a major role in the determination of the bulk phase behavior of hard particles. We use principal component analysis (PCA) to identify the different types of excluded areas corresponding to randomly generated two-dimensional hard particles modeled as non-self-intersecting polygons and star lines (line segments radiating from a common origin). Only three principal components are required to have an excellent representation of the value of the excluded area as a function of the relative particle orientation for sufficiently anisotropic particles. Independent of the particle shape, the minimum value of the excluded area is always achieved when the particles are antiparallel to each other. The property that affects the value of the excluded area most strongly is the elongation of the particle shape. PCA identifies four limiting cases of excluded areas with one to four global minima at equispaced relative orientations. We study selected particle shapes using Monte Carlo simulations.