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

K. Dyer, J. Perkyns, Bernard Pettitt, G. Steli

Research output: Contribution to journalArticle

6 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)331-342
Number of pages12
JournalCondensed Matter Physics
Volume10
Issue number3
StatePublished - 2007
Externally publishedYes

Fingerprint

butanes
fluids
dilution
integral equations
solutes
degrees of freedom
thermodynamics
expansion
simulation

Keywords

  • Integral equations
  • Liquid structure
  • Rotameric states

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)
  • Condensed Matter Physics

Cite this

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

In: Condensed Matter Physics, Vol. 10, No. 3, 2007, p. 331-342.

Research output: Contribution to journalArticle

@article{f1e088146365436bacc087f13eeda4fa,
title = "An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid",
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.",
keywords = "Integral equations, Liquid structure, Rotameric states",
author = "K. Dyer and J. Perkyns and Bernard Pettitt and G. Steli",
year = "2007",
language = "English (US)",
volume = "10",
pages = "331--342",
journal = "Condensed Matter Physics",
issn = "1607-324X",
publisher = "National Academy of Sciences of Ukraine",
number = "3",

}

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

AN - SCOPUS:35248830680

VL - 10

SP - 331

EP - 342

JO - Condensed Matter Physics

JF - Condensed Matter Physics

SN - 1607-324X

IS - 3

ER -