Excess volume of homonuclear diatomic mixtures

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Abstract

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 B5. © 2005 Elsevier B.V. All rights reserved.

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Morávek, P., Kolafa, J., Hujo, T., & Labík, S. (2006). Excess volume of homonuclear diatomic mixtures. Journal of Molecular Liquids, 125(1), 22–28. https://doi.org/10.1016/j.molliq.2005.11.013

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