✦ LIBER ✦

Monte carlo simulation and thermodynamic perturbation theory for mixtures of diatomic molecules

✍ Scribed by D.J. Tildesley; E. Enciso; P. Sevilla

Publisher: Elsevier Science
Year: 1983
Tongue: English
Weight: 609 KB
Volume: 100
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(83)87418-1

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✦ Synopsis

Rcreivcd 7-h May 19%; in final form 18 July 19S3 The thcrmod? namic properties and site-site distribution functions of mixtures of non-spherical molecules are obtaincd by Vontc Carlo simulation. A non-spheriwl rcfcrcncc-system perturbation theory based on the RIShI equation is developed to predict thcsc rcsuk The ageemcnt bewecn theory and simulation for the thermodynllmic properties is cncour-:wing_ Important differences in the relative peak heigdlts of the site-site distribution functions from theory and simulation xc Attnbuted to the role of attrxtivc forces in dctcrminins local structure in the fluid mixtures, where the volumes of the conqwncnt< arc similar but the well depths differ.

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