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Research Center for Complex Molecular Systems and Biomolecules
Center for Biomolecules and Complex Molecular Systems   
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Abstract of the article
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Structure and phase behavior of Widom-Rowlinson model calculated from a nonuniform Ornstein-Zernike equation.

Malijevsky, A.; Zientarski, T.; Sokolowski, S., The Journal of Chemical Physics, 125 [114505] 0 (2006)

The second-order integral-equation formalism of [Attard J. Chem. Phys. 91, 3072 (1989); 95, 4471 (1991)], applied previously to one-component hard spheres and Lennard-Jones fluids, as well as to their mixtures, is used to binary Widom-Rowlinson mixtures. Comparison with Monte Carlo simulations of the pair correlation functions and of the demixing phase diagram shows that this method is also quite accurate in the case of highly nonadditive mixtures. Moreover, the results of the second-order theory are compared with previous theoretical predictions. Our interest is also in the calculation of the bridge functions, i.e., parts of the radial distribution functions either not included or simply approximated in the usual theories.


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