Excluded volume contribution to deviations from ideality in liquid mixtures: Consequences for engineering models

Simonin, Jean‐Pierre

doi:10.1016/j.fluid.2009.09.007

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2012

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“…In forthcoming work we intend to develop an analytic lattice model that will be applied to real liquid mixtures. As shown earlier volume exclusion is likely to have a significant contribution to deviations from ideality in such systems. This effect will be combined with that of interparticle forces represented by one of the theories tested in the present work.…”

Section: Discussionmentioning

confidence: 78%

Local Composition for a Binary Mixture of Particles on a Three-Dimensional Ising Lattice

Simonin¹,

Marry²

2012

Ind. Eng. Chem. Res.

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Results from Monte Carlo (MC) simulations are reported for a binary mixture of particles A and B placed at the nodes of a three-dimensional cubic Ising lattice, with pairwise nearest neighbor interactions between species i and j, E ij . The local composition is studied as a function of composition and of the value of the interchange energy (δ = 2E AB – E AA – E BB). The MC results are used to assess the accuracy of analytical theories proposed in the literature as a function of the interchange energy. The local composition is shown to obey an exact limiting law at high dilution of one component, thus providing a simple expression for the limiting activity coefficient. The activity coefficients of the species and the entropy per particle are computed from the MC data.

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Section: Discussionmentioning

confidence: 78%