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Abstract Conjugated polymers (CPs), characterized by rigid conjugation backbones and flexible peripheral side chains, hold significant promise in various organic optoelectronic applications. In this study, we employ coarse‐grained molecular dynamics (CG‐MD) simulations to investigate the intricate interplay of solvent quality, temperature, and chain architecture (e.g., side‐chain length and molecular mass) on the conformational behaviors of CPs in dilute solutions. Our research uncovers distinctive conformational behaviors under varying solvent conditions, highlighting the versatile nature of polymer chains, which can adopt extended configurations in good solvents and transition to aggregated states in poor solvents. Additionally, the mass scaling exponent , a robust structural descriptor, consistently described CPs behavior across diverse architectures and solvent conditions. Furthermore, our study shows that a CP with longer side‐chain exhibits improved solubility, which is further confirmed by experimental observations. Moreover, our analysis of the shape descriptor provided valuable insights into the symmetry and dimensionality of CPs under varying solvent conditions. These findings offer a comprehensive understanding of conformational behaviors of CPs in dilute solution, which are helpful in guiding the conformational design of polymer for specific applications.
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A diffusion-reaction computational study to reveal the depolymerization mechanisms of epoxy composites for recycling
It has been recently discovered that the thermosetting matrix of engineering composites can be fully depolymerized in organic solvents through covalent bond exchange reactions (BERs) between the polymer network and solvent molecules. This breakthrough enables the eco-friendly and sustainable recovery of valuable fiber reinforcements using mild processing conditions. However, current investigations have been limited to proof-of-concept experimental demonstrations, leaving unanswered questions regarding the influence of temperature, solvent choice, and fiber arrangement on composite depolymerization performance. These factors are crucial for the commercialization and widespread industrial implementation of this technique. To address this significant knowledge gap, this study aims to establish the relationship between composite depolymerization speed and various material and processing conditions. A multiscale diffusion-reaction computational model is defined based on the finite element method, which links the microscale BER rate to the continuum-level composite depolymerization kinetics. Specifically, it reveals how the processing temperature, solvent diffusivity, fiber content, and fiber arrangement affect the overall composite depolymerization speed. The study enhances our understanding of the underlying mechanisms of composite recycling using organic solvents. As a result, it provides valuable insights for industrial stakeholders, allowing them to optimize depolymerization conditions, make informed material selections, and develop suitable business models for waste management.
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- Award ID(s):
- 1901807
- PAR ID:
- 10471303
- Publisher / Repository:
- ScienceDirect
- Date Published:
- Journal Name:
- Materials Today Sustainability
- Volume:
- 23
- Issue:
- C
- ISSN:
- 2589-2347
- Page Range / eLocation ID:
- 100452
- Subject(s) / Keyword(s):
- Bond exchange reactions Transesterification Epoxy depolymerization Composite recycling Finite element simulation
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1016/j.mtsust.2023.100452
