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J Chem Phys. 2019 Feb 14;150(6):064504. doi: 10.1063/1.5066598.

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

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Laboratoire de Physique Théorique de la Matière Condensée (UMR CNRS 7600), Sorbonne Université, 4 Place Jussieu, F75252 Paris Cedex 05, France.


A two-component interaction model is introduced herein, which allows us to describe macroscopic miscibility with various modes of tunable micro-segregation, ranging from phase separation to micro-segregation, and is in excellent agreement with structural quantities obtained from simulations and the liquid state hypernetted-chain 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 segregation effects, which are modeled herein, and the usual part representing random many body fluctuations. Furthermore, the model allows us to fully neglect these second contributions, thus increasing the agreement 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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