Grand canonical ensemble simulation studies of polydisperse fluids
| dc.creator | Wilding, Nigel B. | |
| dc.creator | Sollich, Peter | |
| dc.date | 2001-11-15 | |
| dc.date.accessioned | 2026-07-25T22:03:36Z | |
| dc.description | We describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $σ$, the state of the system is described by a density distribution $ρ(σ)$ whose form is controlled by the imposed chemical potential distribution $μ(σ)$. We detail how histogram extrapolation techniques can be employed to tune $μ(σ)$ such as to traverse some particular desired path in the space of $ρ(σ)$. The method is applied in simulations of size-disperse hard spheres with densities distributed according to Schulz and log-normal forms. In each case, the equation of state is obtained along the dilution line, i.e. the path along which the scale of $ρ(σ)$ changes but not its shape. The results are compared with the moment-based expressions of Boublik et al (J. Chem. Phys. {\bf 54}, 1523 (1971)) and Salacuse and Stell (J. Chem. Phys. {\bf 77}, 3714 (1982)). It is found that for high degrees of polydispersity, both expressions fail to give a quantitatively accurate description of the equation of state when the overall volume fraction is large. | |
| dc.description | 25 pages, 9 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0111274 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0111274 | |
| dc.identifier | Journal of Chemical Physics, 16:7116-7126, 2002 | |
| dc.identifier | doi:10.1063/1.1464829 | |
| dc.identifier.uri | https://dspace.dare.co.zw/handle/123456789/85420 | |
| dc.subject | Statistical Mechanics | |
| dc.subject | Materials Science | |
| dc.subject | Soft Condensed Matter | |
| dc.title | Grand canonical ensemble simulation studies of polydisperse fluids | |
| dc.type | text |