### Abstract

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

Pages | 3875-3890 |

Number of pages | 15 |

Journal | Journal of Physics: Condensed Matter |

Volume | 15 |

Issue number | 23 |

DOIs | |

Publication status | Published - 18 Jun 2003 |

### Fingerprint

### Keywords

- weighted density
- bonding molecules
- ring polymers
- cage polymers
- condensed matter

### Cite this

*Journal of Physics: Condensed Matter*,

*15*(23), 3875-3890. https://doi.org/10.1088/0953-8984/15/23/304

}

*Journal of Physics: Condensed Matter*, vol. 15, no. 23, pp. 3875-3890. https://doi.org/10.1088/0953-8984/15/23/304

**Weighted density approximation for bonding in molecules : ring and cage polymers.** / Sweatman, M B.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Weighted density approximation for bonding in molecules

T2 - Journal of Physics: Condensed Matter

AU - Sweatman, M B

PY - 2003/6/18

Y1 - 2003/6/18

N2 - The focus of this work is the bonded contribution to the intrinsic Helmholtz free energy of molecules. A weighted density approximation (WDA) for this contribution is presented within the interaction site model (ISM) for ring and cage polymers. The resulting density functional theory (ISM/WDA) for these systems is no more complex than theories for a pure simple fluid, and much less complex than density functional approaches that treat the bonding functional exactly. The ISM/WDA bonding functional is much more accurate than either the ISM/HNC or ISM/PY bonding functionals, which are related to the reference interaction-site model (RISM)/HNC and RISM/PY integral equations respectively, for ideal ring polymers. This means that the ISM/WDA functional should generally be more accurate for most 'real' ring or cage polymer systems when any reasonable approximation for the 'excess' contribution to the intrinsic Helmholtz free energy is employed.

AB - The focus of this work is the bonded contribution to the intrinsic Helmholtz free energy of molecules. A weighted density approximation (WDA) for this contribution is presented within the interaction site model (ISM) for ring and cage polymers. The resulting density functional theory (ISM/WDA) for these systems is no more complex than theories for a pure simple fluid, and much less complex than density functional approaches that treat the bonding functional exactly. The ISM/WDA bonding functional is much more accurate than either the ISM/HNC or ISM/PY bonding functionals, which are related to the reference interaction-site model (RISM)/HNC and RISM/PY integral equations respectively, for ideal ring polymers. This means that the ISM/WDA functional should generally be more accurate for most 'real' ring or cage polymer systems when any reasonable approximation for the 'excess' contribution to the intrinsic Helmholtz free energy is employed.

KW - weighted density

KW - bonding molecules

KW - ring polymers

KW - cage polymers

KW - condensed matter

U2 - 10.1088/0953-8984/15/23/304

DO - 10.1088/0953-8984/15/23/304

M3 - Article

VL - 15

SP - 3875

EP - 3890

JO - Journal of Physics: Condensed Matter

JF - Journal of Physics: Condensed Matter

SN - 0953-8984

IS - 23

ER -