Structure of molecular liquids: cavity and bridge functions of the hard spheroid fluid

Abstract

We present methodologies for calculating the direct correlation function, c(1,2), the cavity function, y(1,2), and the bridge function, b(1,2), for molecular liquids, from Monte Carlo simulations. As an example we present results for the isotropic hard spheroid fluid with elongation e=3. The simulation data are compared with the results from integral equation theory. In particular, we solve the Percus-Yevick and Hypernetted Chain equations. In addition, we calculate the first two terms in the virial expansion of the bridge function and incorporate this into the closure. At low densities, the bridge functions calculated by theory and from simulation are in good agreement, lending support to the correctness of our numerical procedures. At higher densities, the hypernetted chain results are brought into closer agreement with simulation by incorporating the approximate bridge function, but significant discrepancies remain.

arXiv comment10 pages, 7 figures. Submitted to Phys. Rev. E

References in corpus (4)

• Determining the density of states for classical statistical models: A random walk algorithm to produce a flat histogram
• On the Wang-Landau Method for Off-Lattice Simulations in the "Uniform" Ensemble
• Potential of Mean Force between a Spherical Particle Suspended in a Nematic Liquid Crystal and a Substrate
• Fluids of hard ellipsoids: Phase diagram including a nematic instability from Percus-Yevick theory

Cited by in corpus (4)

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• Bridge functions of classical one-component plasmas