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

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

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...

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Main Authors: Dyer, K., Perkyns, J., Pettitt, B., Stell, G.
Format: Article
Language:English
Published: Інститут фізики конденсованих систем НАН України 2007
Series:Condensed Matter Physics
Online Access:http://dspace.nbuv.gov.ua/handle/123456789/118697
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spelling irk-123456789-1186972017-06-01T03:05:49Z An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid Dyer, K. Perkyns, J. Pettitt, B. Stell, G. 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. Орiєнтацiйно-залежна вузол-перенормована теорiя iнтегральних рiвнянь розвинута для розрахунку дегiдрильного конформацiйного розподiлу i мiжмолекулярних парних розподiлiв n-бутану при безмежному розведеннi в розчиннику з взаємодiєю типу Леннарда-Джонса. Рiвняння отриманi на основi топологiчного дiаграмного розвинення для залежної вiд кутiв молекулярної системи шляхом пересумування рядiв з врахуванням внутрiшньомолекулярних ступенiв вiльностi. В першому порядку по кутовому базису чисельнi результати, отриманi на основi вузол-перенормованої теорiї, ведуть до систематичного кiлькiсного покращення результатiв, отриманих попереднiми методиками. Зокрема термодинамiка i конформацiйний розподiл розчинюваної молекули майже не вiдрiзняються вiд результатiв комп’ютерного моделювання. 2007 Article An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid / K. Dyer, J. Perkyns, B. Pettitt, G. Stell // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 331-342. — Бібліогр.: 26 назв. — англ. 1607-324X PACS: 05.20.-y 05.70.-a 61.20.Gy DOI:10.5488/CMP.10.3.331 http://dspace.nbuv.gov.ua/handle/123456789/118697 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
description 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.
format Article
author Dyer, K.
Perkyns, J.
Pettitt, B.
Stell, G.
spellingShingle Dyer, K.
Perkyns, J.
Pettitt, B.
Stell, G.
An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
Condensed Matter Physics
author_facet Dyer, K.
Perkyns, J.
Pettitt, B.
Stell, G.
author_sort Dyer, K.
title An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
title_short An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
title_full An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
title_fullStr An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
title_full_unstemmed An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
title_sort angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid
publisher Інститут фізики конденсованих систем НАН України
publishDate 2007
url http://dspace.nbuv.gov.ua/handle/123456789/118697
citation_txt An angle dependent site-renormalized theory for the conformations of n-butane in a simple fluid / K. Dyer, J. Perkyns, B. Pettitt, G. Stell // Condensed Matter Physics. — 2007. — Т. 10, № 3(51). — С. 331-342. — Бібліогр.: 26 назв. — англ.
series Condensed Matter Physics
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first_indexed 2023-10-18T20:32:44Z
last_indexed 2023-10-18T20:32:44Z
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