Equilibrium fluid-solid coexistence of hard spheres
We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibbs’ free energies depending on several crystalline order parameters. We obtain high-accuracy estimates...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2012 |
| País: | España |
| Institución: | Universidad Complutense de Madrid (UCM) |
| Repositorio: | Docta Complutense |
| Idioma: | inglés |
| OAI Identifier: | oai:docta.ucm.es:20.500.14352/45039 |
| Acceso en línea: | https://hdl.handle.net/20.500.14352/45039 |
| Access Level: | acceso abierto |
| Palabra clave: | 51-73 53 1st-order phase-transitions Lennard-Jones system Monte-Carlo Free-energy Colloidal spheres Droplets Simulations Nucleation Crystals Entropy. Física (Física) Física-Modelos matemáticos 22 Física |
| Sumario: | We present a tethered Monte Carlo simulation of the crystallization of hard spheres. Our method boosts the traditional umbrella sampling to the point of making practical the study of constrained Gibbs’ free energies depending on several crystalline order parameters. We obtain high-accuracy estimates of the fluid-crystal coexistence pressure for up to 2916 particles (enough to accommodate fluid-solid interfaces). We are able to extrapolate to infinite volume the coexistence pressure [p_(co) = 11.5727(10)k_(B)T/σ^(3)] and the interfacial free energy [γ_({100}) = 0.636(11)k_(B)T/σ^(2)]. |
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