Abstract
Methods for simulating solid crystalline phases are generally not as straightforward as those for fluids. This work discusses the reason for this and reviews some recently developed Monte-Carlo techniques for simulating crystalline phases. The self-referential (SR) method for calculating crystal free energies is described first. This technique is particularly straightforward and it is expected to be very versatile. Next, a novel kind of Gibbs ensemble method adapted to treat crystalline solid-fluid coexistence is described. This technique requires free energy calculations of the crystalline phase as input, and of course, these can be provided by the SR method.
Original language | English |
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Pages (from-to) | 897-909 |
Number of pages | 12 |
Journal | Molecular Simulation |
Volume | 35 |
Issue number | 10-11 |
DOIs | |
Publication status | Published - 2009 |
Keywords
- crystals
- free energy
- Monte-Carlo simulation
- Gibbs simulation
- phase coexistence
- chemical engineering
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IMPROVED MONTE-CARLO SIMULATION TECHNIQUES FOR CLASSICAL CRYSTALLINE SOLIDS, INCLUDING CONFINED CRYSTALS
Sweatman, M.
Project: Research