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28 March 2024
 
  » arxiv » cond-mat/0111274

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Grand canonical ensemble simulation studies of polydisperse fluids
Nigel B. Wilding ; Peter Sollich ;
Date 15 Nov 2001
Journal Journal of Chemical Physics, 16:7116-7126, 2002 DOI: 10.1063/1.1464829
Subject Statistical Mechanics; Materials Science; Soft Condensed Matter | cond-mat.stat-mech cond-mat.mtrl-sci cond-mat.soft
AbstractWe describe a Monte Carlo scheme for simulating polydisperse fluids within the grand canonical ensemble. Given some polydisperse attribute $sigma$, the state of the system is described by a density distribution $ ho(sigma)$ whose form is controlled by the imposed chemical potential distribution $mu(sigma)$. We detail how histogram extrapolation techniques can be employed to tune $mu(sigma)$ such as to traverse some particular desired path in the space of $ ho(sigma)$. 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 $ ho(sigma)$ changes but not its shape. The results are compared with the moment-based expressions of Boublik et al (J. Chem. Phys. {f 54}, 1523 (1971)) and Salacuse and Stell (J. Chem. Phys. {f 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.
Source arXiv, cond-mat/0111274
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