### Abstract

Language | English |
---|---|

Article number | 061204 |

Number of pages | 10 |

Journal | Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics |

Volume | 73 |

Issue number | 6 |

Early online date | 28 Jun 2006 |

DOIs | |

Publication status | Published - Jun 2006 |

### Fingerprint

### Keywords

- molecular liquids
- Monte Carlo simulations
- bridge function

### Cite this

*Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics*,

*73*(6), [061204]. https://doi.org/10.1103/PhysRevE.73.061204

}

*Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics*, vol. 73, no. 6, 061204. https://doi.org/10.1103/PhysRevE.73.061204

**Structure of molecular liquids : cavity and bridge functions of the hard spheroid fluid.** / Cheung, David; Anton, Lucian; Allen, Michael P.; Masters, Andrew J.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Structure of molecular liquids

T2 - Physical Review E

AU - Cheung, David

AU - Anton, Lucian

AU - Allen, Michael P.

AU - Masters, Andrew J.

PY - 2006/6

Y1 - 2006/6

N2 - 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.

AB - 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.

KW - molecular liquids

KW - Monte Carlo simulations

KW - bridge function

U2 - 10.1103/PhysRevE.73.061204

DO - 10.1103/PhysRevE.73.061204

M3 - Article

VL - 73

JO - Physical Review E

JF - Physical Review E

SN - 1539-3755

IS - 6

M1 - 061204

ER -