期刊
JOURNAL OF CHEMICAL PHYSICS
卷 131, 期 4, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3186742
关键词
colloids; elasticity; free energy; liquid structure; liquid theory; melting; Monte Carlo methods; phase diagrams; polymer solutions
资金
- EU [MRTN-CT-2003-504712, COST-STSM-P13-02014]
- Columbia University
- Netherlands organization for Scientific Research (NWO)
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.
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