Reexamining equations of state of oblate hard ellipsoids of revolution: Numerical simulation utilizing a cluster Monte Carlo algorithm and comparison to virial theory

We provide highly accurate equation-of-state data determined by means of cluster Monte Carlo simulations for the isotropic phase of oblate hard ellipsoids of revolution. Both equation-of-state data and phase boundaries of the isotropic phase are obtained from relatively large ensembles with typically 1000 particles. The comparison of simulation data with a virial approach gives evidence for the importance of high-order so-far-unknown virial coefficients and therewith many-particle interactions in dense, isotropic systems of anisotropic particles. While a virial approach with a rescaled Carnahan-Starling correction for the unknown, higher-order virial coefficients reproduces the simulation data of moderately anisotropic particles with high accuracy, we suggest for highly anisotropic shapes a simple, heuristic equation of state as a suitable approach.

Automated summary

This study provides highly accurate equation-of-state data for the isotropic phase of oblate hard ellipsoids of revolution through cluster Monte Carlo simulations. The comparison with a virial approach highlights the importance of high-order virial coefficients and many-particle interactions in dense, isotropic systems of anisotropic particles. While a virial approach with a rescaled Carnahan-Starling correction reproduces the simulation data for moderately anisotropic particles accurately, a simple, heuristic equation of state is suggested for highly anisotropic shapes.