### Abstract

The Gibbs ensemble is employed to simulate fluid-solid equilibrium for a shifted-force Lennard-Jones system. This is achieved by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is easily generated, with accuracy limited only by finite-size effects, by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We choose to illustrate this method at the known triple-point because the chemical potential is easily calculated from the coexisting gas. Alternatively, our methods can be used to locate fluid-solid coexistence and the triple-point of pure systems if the chemical potential of the solid phase can be efficiently calculated at a pressure not too far from the actual coexistence pressure. Efficient calculation of the chemical potential of solids would also enable the Gibbs ensemble simulation of bulk solid-solid equilibrium and the grand-canonical ensemble simulation of bulk solids.

Original language | English |
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Pages (from-to) | 23-28 |

Number of pages | 5 |

Journal | Molecular Simulation |

Volume | 30 |

Issue number | 1 |

DOIs | |

Publication status | Published - Jan 2004 |

### Keywords

- gibbs ensemble
- grand-canonical ensemble
- solid-fluid
- solid-solid
- triple point
- chemical engineering

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## Cite this

Sweatman, M. B., & Quirke, N. (2004). Simulating fluid-solid equilibrium with the Gibbs ensemble.

*Molecular Simulation*,*30*(1), 23-28. https://doi.org/10.1080/08927020310001626238