A Unified Approach to Phase Equilibria in Multi-component Polymer Systems with Effective Chemical Potential

Wei-Ling Huang; Yu-Chen Zhang; Yi-Xin Liu

doi:10.1007/s10118-025-3369-8

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A Unified Approach to Phase Equilibria in Multi-component Polymer Systems with Effective Chemical Potential

RESEARCH ARTICLE | Updated：2025-08-25

- A Unified Approach to Phase Equilibria in Multi-component Polymer Systems with Effective Chemical Potential
- A Unified Approach to Phase Equilibria in Multi-component Polymer Systems with Effective Chemical Potential
- 高分子科学（英文） 2025年43卷第9期页码：1681-1689
- Affiliations：
  
  State Key Laboratory of Molecule Engineering of Polymers, Department of Macromolecular Science, Fudan University, Shanghai 200433, China
- Author bio：
  
  lyx@fudan.edu.cn
- Funds：
  
  This work was financially supported by the National Natural Science Foundation of China (No. 21873021).;Electronic supplementary information (ESI) is available free of charge in the online version of this article at http://doi.org/10.1007/s10118-025-3369-8.
- DOI：10.1007/s10118-025-3369-8
  中图分类号：
- 收稿：2025-02-24，
  
  录用：2025-05-02，
  
  网络首发：2025-06-30，
  
  纸质出版：2025-09-05
- Accepted：
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Huang, W. L.; Zhang, Y. C.; Liu, Y. X. A unified approach to phase equilibria in multi-component polymer systems with effective chemical potential. Chinese J. Polym. Sci. 2025, 43, 1681–1689

Wei-Ling Huang, Yu-Chen Zhang, Yi-Xin Liu. A Unified Approach to Phase Equilibria in Multi-component Polymer Systems with Effective Chemical Potential[J]. Chinese Journal of Polymer Science, 2025, 43(9): 1681-1689.
Huang, W. L.; Zhang, Y. C.; Liu, Y. X. A unified approach to phase equilibria in multi-component polymer systems with effective chemical potential. Chinese J. Polym. Sci. 2025, 43, 1681–1689 DOI： 10.1007/s10118-025-3369-8.

Wei-Ling Huang, Yu-Chen Zhang, Yi-Xin Liu. A Unified Approach to Phase Equilibria in Multi-component Polymer Systems with Effective Chemical Potential[J]. Chinese Journal of Polymer Science, 2025, 43(9): 1681-1689. DOI： 10.1007/s10118-025-3369-8.

摘要

This study introduces a unified framework for determining phase equilibria in multi-component polymer systems through effective chemical potentials. The ensemble-agnostic approach decouples free energy calculations from phase equilibrium computations

enabling direct solution of multiphase coexistence within the canonical ensemble while maintaining compatibility with existing SCFT solvers.

Abstract

Multi-component polymer systems exhibit exceptional versatility and structural diversity

making them indispensable in the polymer industry as well as in advanced and high performance applications. However

constructing accurate phase diagrams for these systems remains challenging due to inhomogeneous structures arising from the introduction of block copolymer components. Here

we present a unified and model-agnostic framework for computing phase equilibria in multi-component polymeric systems based on the concept of “effective chemical potential”. This approach directly connects key thermodynamic variables in the canonical ensemble to other ensembles

unifying phase coexistence determination without requiring the reformulation of self-consistent field theory (SCFT) calculations across different ensembles. By decoupling phase equilibrium determination from specific ensemble formulations

our approach enables the reuse of existing SCFT solvers. Moreover

it provides a useful framework to develop highly efficient phase equilibrium solvers for multi-component polymer systems.

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references

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