Insertion free method for determining the phase diagram of complex fluids

We introduce a structural order parameter to determine phase diagrams in complex fluids without particle insertion or specialized simulation ensembles. The order parameter, termed the mean local affinity, is based on the local composition or density surrounding each particle and measures whether a particle resides in a locally homogeneous or heterogeneous environment. We validate the approach on three systems: the Widom-Rowlinson mixture, a symmetric polymer blend, and the Lennard-Jones fluid. In all cases, the mean local affinity exhibits finite-size scaling and yields phase diagrams consistent with established methods. The method relies only on structural information and can therefore be applied as a post-processing tool for complex macromolecular systems where conventional approaches are difficult to implement.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-08-17
DOI
https://doi.org/10.1063/5.0347553
Primary Topic
Block Copolymer Self-Assembly
Type
article
Field-Weighted Citation Impact
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article

Insertion free method for determining the phase diagram of complex fluids

Zhengyi Tang, In-Hyuk Jang, Arun Yethiraj, Supreet Kaur
The Journal of Chemical Physics
Block Copolymer Self-Assembly
article

Insertion free method for determining the phase diagram of complex fluids

Zhengyi Tang, In-Hyuk Jang, Arun Yethiraj, Supreet Kaur
article en

Abstract

We introduce a structural order parameter to determine phase diagrams in complex fluids without particle insertion or specialized simulation ensembles. The order parameter, termed the mean local affinity, is based on the local composition or density surrounding each particle and measures whether a particle resides in a locally homogeneous or heterogeneous environment. We validate the approach on three systems: the Widom-Rowlinson mixture, a symmetric polymer blend, and the Lennard-Jones fluid. In all cases, the mean local affinity exhibits finite-size scaling and yields phase diagrams consistent with established methods. The method relies only on structural information and can therefore be applied as a post-processing tool for complex macromolecular systems where conventional approaches are difficult to implement.

The Journal of Chemical PhysicsVol. 165(7)
University of Wisconsin–Madison (US)
Openalex Percentile: Top 22%
Block Copolymer Self-Assembly
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