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Updated: Aug 7, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Slow dynamics and re-entrant melting in a polydisperse hard-sphere fluid
Michio Tokuyama1, Yayoi Terada
1Institute of Fluid Science, Tohoku University, Sendai, 980-8577, Japan. tokuyama@fmail.ifs.tohoku.ac.jp
Abstract:
Extensive molecular dynamics simulations are performed at 6% polydispersity to investigate the phase diagram of a polydisperse hard-sphere fluid and the dynamical behavior in each phase. As the volume fraction phi is increased, the existence of a supercooled liquid is suggested above phi = 0.5524 by the mean-field analysis proposed recently. The first-order phase transition from supercooled liquid to crystal is then shown to occur around phi = 0.5630. The occurrence of re-entrant melting, a first-order phase transition from crystal to supercooled liquid, is also found around phi = 0.5715. The existence of the glass transition is thus suggested, even in the hard-sphere fluid with small polydispersity.
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