Abstract
Recent calculations of the absolute free energy of a solid using molecular dynamics and Monte Carlo simulated data employ a ''thermodynamic'' path which is numerically indistinguishable from a path which connects a solid and an ideal gas. No first-order phase transition is observed on this path. We present an interpretation of this type of path, we identify a particular path along which the numerical uncertainty in calculating the free energy is minimized, and we report numerical studies on a Lennard-Jones system which support the surprising proposition that there is such a singularity-free path.
Original language | English |
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Pages (from-to) | R3795-R3798 |
Journal | Physical Review E |
Volume | 51 |
Issue number | 5 |
DOIs | |
Publication status | Published - 1995 |
Externally published | Yes |
ASJC Scopus subject areas
- Statistical and Nonlinear Physics
- Statistics and Probability
- Condensed Matter Physics