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Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
Supported by the Ministry of Education, Czech Republic      
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Abstract of the article
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Excess volume of homonuclear diatomic mixtures.

Moravek, P.; Kolafa, J.; Hujo, T. etc., The Journal of Molecular Liquids, 125 22 - 28 (2006)

A new fast and robust numerical method of solving the Omstein-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.


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