| Literature DB >> 19655901 |
Josep C Pàmies1, Angelo Cacciuto, Daan Frenkel.
Abstract
We report the phase diagram of interpenetrating Hertzian spheres. The Hertz potential is purely repulsive, bounded at zero separation, and decreases monotonically as a power law with exponent 5/2, vanishing at the overlapping threshold. This simple functional describes the elastic interaction of weakly deformable bodies and, therefore, it is a reliable physical model of soft macromolecules, like star polymers and globular micelles. Using thermodynamic integration and extensive Monte Carlo simulations, we computed accurate free energies of the fluid phase and a large number of crystal structures. For this, we defined a general primitive unit cell that allows for the simulation of any lattice. We found multiple re-entrant melting and first-order transitions between crystals with cubic, trigonal, tetragonal, and hexagonal symmetries.Entities:
Year: 2009 PMID: 19655901 DOI: 10.1063/1.3186742
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488