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Article Dans Une Revue Journal of Chemical Physics Année : 2019

Modeling micro-heterogeneity in mixtures: The role of many body correlations

Résumé

A two-component interaction model is introduced herein, which allows to describe macroscopic miscibility with various modes of tunable micro-segregation, ranging from phase separation to micro-segregation, and in excellent agreement for structural quantities obtained from simulations and the liquid state hypernetted-like integral equation theory. The model is based on the conjecture that the many-body correlation bridge function term in the closure relation can be divided into one part representing the segregative effects, which are modeled herein, and the usual part representing random many body fluctuations. Furthermore, the model allows to fully neglect these second contributions, thus increasing the agrement between the simulations and the theory. The analysis of the retained part of the many body correlations gives important clues about how to model the many body bridge functions for more realistic systems exhibiting micro-segregation, such as aqueous mixtures.
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Dates et versions

hal-03093742 , version 1 (04-01-2021)

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Anthony Baptista, Aurélien Perera. Modeling micro-heterogeneity in mixtures: The role of many body correlations. Journal of Chemical Physics, 2019, 150 (6), pp.064504. ⟨10.1063/1.5066598⟩. ⟨hal-03093742⟩
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