Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 21: Modeling and Simulation of Soft Matter II

CPP 21.1: Talk

Tuesday, March 18, 2025, 14:00–14:15, H34

Hard anisotropic particles: Excluded volume and second virial coefficients in arbitrary dimensions of space — •Markus Kulossa and Joachim Wagner — University of Rostock, Rostock, Germany

Precondition for investigations of phase behavior and equation-of-state data of many-particle systems are closed expressions for their free energy. The virial series gives access to the compressibility factor and therewith to the excess free energy of real supercritical fluids formed by hard, anisometric particles. Using Parson’s approach, in many cases expressions solely based on the second virial coefficient accounting for the initial departure from ideal-gas behavior are used. In this contribution, we provide analytical expressions for the excluded volume of hard convex particles in arbitrary-dimensional Euclidean spaces. In addition to the detailed influence of the geometry and aspect ratio, we investigate the influence of singularities in the surface curvature. Analytical expressions for the excluded volume and second virial coefficients are of crucial importance for numerical calculation of higher-order virial coefficients. We provide so far unknown expressions for geometrical measures of uniaxial solids of revolution such as hyperellipsoids, hyperspherocylinders, hypercylinders, and hyperdoublecones in higher-dimensional Euclidean spaces.

Keywords: Exclusion volume; hard convex particles; higher-dimensional spaces; virial equation of state