Theory of polymers in binary solvent solutions: Mean-field free energy and phase behavior

We present a lattice model for polymer solutions, explicitly incorporating interactions with a bath of solvent and cosolvent molecules. By exploiting the well-known analogy between polymer systems and the $O(n)$-vector spin model in the limit $n\ensuremath{\rightarrow}0$, we derive an exact field-theoretic expression for the partition function of the system. The latter is then evaluated at the saddle point, providing a mean-field estimate of the free energy. The resulting expression, which conforms to the Flory-Huggins type, is then used to analyze the system's stability with respect to phase separation, complemented by a numerical approach based on convex hull evaluation. We demonstrate that this simple lattice model can effectively explain the behavior of a variety of seemingly unrelated polymer systems, which have been predominantly investigated in the past only through numerical simulations. This includes both single-chain and multichain solutions. Our findings emphasize the fundamental, mutually competing roles of solvent and cosolvent in polymer systems.

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Publication Details

Journal
Physical Review Materials
Published
2024-12-27
DOI
https://doi.org/10.1103/physrevmaterials.8.125601
Citations
3
Primary Topic
Polymer crystallization and properties
Type
article
Field-Weighted Citation Impact
0.51

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article

Theory of polymers in binary solvent solutions: Mean-field free energy and phase behavior

Davide Marcato, Angelo Rosa, Achille Giacometti, Amos Maritan
3 citations
Physical Review Materials
Polymer crystallization and properties
0.51
article

Theory of polymers in binary solvent solutions: Mean-field free energy and phase behavior

Davide Marcato, Angelo Rosa, Achille Giacometti, Amos Maritan
article en
3 citations

Abstract

We present a lattice model for polymer solutions, explicitly incorporating interactions with a bath of solvent and cosolvent molecules. By exploiting the well-known analogy between polymer systems and the $O(n)$-vector spin model in the limit $n\ensuremath{\rightarrow}0$, we derive an exact field-theoretic expression for the partition function of the system. The latter is then evaluated at the saddle point, providing a mean-field estimate of the free energy. The resulting expression, which conforms to the Flory-Huggins type, is then used to analyze the system's stability with respect to phase separation, complemented by a numerical approach based on convex hull evaluation. We demonstrate that this simple lattice model can effectively explain the behavior of a variety of seemingly unrelated polymer systems, which have been predominantly investigated in the past only through numerical simulations. This includes both single-chain and multichain solutions. Our findings emphasize the fundamental, mutually competing roles of solvent and cosolvent in polymer systems.

Physical Review MaterialsVol. 8(12)
Scuola Internazionale Superiore di Studi Avanzati (IT), University of Padua (IT), Ca' Foscari University of Venice (IT)
Ministero dell’Istruzione, dell’Università e della Ricerca
Affordable and clean energy
Openalex Percentile: Top 41%
Polymer crystallization and properties
0.51
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