Asymmetry in Polymer-Solvent Interactions Yields Complex Thermoresponsive Behavior
Fuente:
arXiv
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| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2023
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| _version_ | 1866917601340293120 |
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| author | Dhamankar, Satyen Webb, Michael A. |
| author_facet | Dhamankar, Satyen Webb, Michael A. |
| contents | Thermoresponsive polymers hold both fundamental and technological importance, but the essential physics driving their intriguing behavior is not wholly understood. We introduce a lattice framework that incorporates elements of Flory-Huggins solution theory and the $q$-state Potts model to study the phase behavior of polymer solutions and single-chain conformational characteristics. Importantly, the framework does not employ any temperature- or composition-dependent parameters. With this minimal Flory-Huggins-Potts framework, we show that orientation-dependent interactions, specifically between monomer segments and solvent particles, are alone sufficient to observe upper critical solution temperatures, miscibility loops, and hourglass-shaped spinodal curves. Signatures of emergent phase behavior are found in single-chain Monte Carlo simulations, which display heating- and cooling-induced coil-globule transitions linked to energy fluctuations. The model also capably describes a range of experimental systems. This work provides new insights regarding the microscopic physics that underpin complex thermoresponsive behavior in polymers. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2312_00940 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Asymmetry in Polymer-Solvent Interactions Yields Complex Thermoresponsive Behavior Dhamankar, Satyen Webb, Michael A. Soft Condensed Matter Materials Science Statistical Mechanics Thermoresponsive polymers hold both fundamental and technological importance, but the essential physics driving their intriguing behavior is not wholly understood. We introduce a lattice framework that incorporates elements of Flory-Huggins solution theory and the $q$-state Potts model to study the phase behavior of polymer solutions and single-chain conformational characteristics. Importantly, the framework does not employ any temperature- or composition-dependent parameters. With this minimal Flory-Huggins-Potts framework, we show that orientation-dependent interactions, specifically between monomer segments and solvent particles, are alone sufficient to observe upper critical solution temperatures, miscibility loops, and hourglass-shaped spinodal curves. Signatures of emergent phase behavior are found in single-chain Monte Carlo simulations, which display heating- and cooling-induced coil-globule transitions linked to energy fluctuations. The model also capably describes a range of experimental systems. This work provides new insights regarding the microscopic physics that underpin complex thermoresponsive behavior in polymers. |
| title | Asymmetry in Polymer-Solvent Interactions Yields Complex Thermoresponsive Behavior |
| topic | Soft Condensed Matter Materials Science Statistical Mechanics |
| url | https://arxiv.org/abs/2312.00940 |