2024/03/25 by Susanne Wagner, Wagner, Susanne, Gerhard Kahl +5
Chemistry · Materials Science · Physics and Astronomy · #Advanced Physical and Chemical Molecular Interactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Material Dynamics and Properties #Soft Condensed Matter (cond-mat.soft) #Statistical Mechanics (cond-mat.stat-mech) #Theoretical and Computational Physics
paper · pdf · doi:10.48550/arxiv.2403.17194
openalex publication_date 2024/03/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Among lattice configurations of densely packed hard ellipses, Monte Carlo simulations are used to identify the so-called parallel and diagonal lattices as the two favourable states. The free energies of these two states are computed for several system sizes employing the Einstein Crystal method. An accurate calculation of the free energy difference between the two states reveals the parallel lattice as the state with lowest free energy. The origin of the entropic difference between the two states is further elucidated by assessing the roles of the translational and rotational degrees of freedom.