Excess volume of homonuclear diatomic mixtures

A new fast and robust numerical method of solving the Ornstein–Zernike integral equation is described and tested on the binary mixture of hard diatomic molecules. The method combines direct iterations and the Newton-GMRES algorithm. Excess volumes of a mixture of hard homonuclear dumbbells with redu...

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Bibliographic Details
Published inJournal of molecular liquids Vol. 125; no. 1; pp. 22 - 28
Main Authors Morávek, Pavel, Kolafa, Jiří, Hujo, Tomáš, Labík, Stanislav
Format Journal Article
LanguageEnglish
Published Elsevier B.V 30.03.2006
Subjects
Excess volume
Homonuclear diatomic
Newton-GMRES
NITSOL
Ornstein–Zernike
Virial coefficient
NITSOL
Homonuclear diatomic
Virial coefficient
Excess volume
Newton-GMRES
Ornstein–Zernike
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Summary:A new fast and robust numerical method of solving the Ornstein–Zernike integral equation is described and tested on the binary mixture of hard diatomic molecules. The method combines direct iterations and the Newton-GMRES algorithm. Excess volumes of a mixture of hard homonuclear dumbbells with reduced elongations L* = 0.3 and 0.6 are calculated and compared to computer simulations and several equations of state including the virial expansion up to B 5.
ISSN:0167-7322
1873-3166
DOI:10.1016/j.molliq.2005.11.013