### Abstract

The angular dependent site-renormalized integral equation theory is developed to compute the dihedral conformation distribution and intermolecular pair distributions of n-butane at infinite dilution in a Lennard-Jones solvent. The equations take advantage of the topological diagrammatic expansion of the full angular dependent molecular system by resumming the series In conjunction with the intramolecular degree of freedom. To first order in an angular basis set, the numerical results of these site-renormalized equations are a systematic quantitative improvement over previous methods. In particular, the thermodynamics and conformational distribution of the solute are essentially indistinguishable from simulation.

Original language | English (US) |
---|---|

Pages (from-to) | 331-342 |

Number of pages | 12 |

Journal | Condensed Matter Physics |

Volume | 10 |

Issue number | 3 |

State | Published - 2007 |

Externally published | Yes |

### Fingerprint

### Keywords

- Integral equations
- Liquid structure
- Rotameric states

### ASJC Scopus subject areas

- Physics and Astronomy (miscellaneous)
- Condensed Matter Physics

### Cite this

*Condensed Matter Physics*,

*10*(3), 331-342.

**An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid.** / Dyer, K.; Perkyns, J.; Pettitt, Bernard; Steli, G.

Research output: Contribution to journal › Article

*Condensed Matter Physics*, vol. 10, no. 3, pp. 331-342.

}

TY - JOUR

T1 - An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid

AU - Dyer, K.

AU - Perkyns, J.

AU - Pettitt, Bernard

AU - Steli, G.

PY - 2007

Y1 - 2007

N2 - The angular dependent site-renormalized integral equation theory is developed to compute the dihedral conformation distribution and intermolecular pair distributions of n-butane at infinite dilution in a Lennard-Jones solvent. The equations take advantage of the topological diagrammatic expansion of the full angular dependent molecular system by resumming the series In conjunction with the intramolecular degree of freedom. To first order in an angular basis set, the numerical results of these site-renormalized equations are a systematic quantitative improvement over previous methods. In particular, the thermodynamics and conformational distribution of the solute are essentially indistinguishable from simulation.

AB - The angular dependent site-renormalized integral equation theory is developed to compute the dihedral conformation distribution and intermolecular pair distributions of n-butane at infinite dilution in a Lennard-Jones solvent. The equations take advantage of the topological diagrammatic expansion of the full angular dependent molecular system by resumming the series In conjunction with the intramolecular degree of freedom. To first order in an angular basis set, the numerical results of these site-renormalized equations are a systematic quantitative improvement over previous methods. In particular, the thermodynamics and conformational distribution of the solute are essentially indistinguishable from simulation.

KW - Integral equations

KW - Liquid structure

KW - Rotameric states

UR - http://www.scopus.com/inward/record.url?scp=35248830680&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=35248830680&partnerID=8YFLogxK

M3 - Article

VL - 10

SP - 331

EP - 342

JO - Condensed Matter Physics

JF - Condensed Matter Physics

SN - 1607-324X

IS - 3

ER -