Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse‐grained modeling
Probing conformational properties of conjugated polymers in dilute solutions under variable solvent quality via coarse‐grained modeling
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DOI：
10.1002/pol.20230689
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发表时间：
2023-11
影响因子：
3.4
通讯作者：
Zhaofan Li;Yang Wang;Guorong Ma;Yangchao Liao;X. Gu;Wenjie Xia
中科院分区：
文献类型：
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作者：
Zhaofan Li;Yang Wang;Guorong Ma;Yangchao Liao;X. Gu;Wenjie Xia
共轭聚合物（CP）具有刚性共轭主链和柔性外围侧链的特点，在各种有机光电应用中具有广阔的前景。在本研究中，我们采用粗粒度分子动力学 (CG-MD) 模拟来研究溶剂质量、温度和链结构（例如侧链长度和分子质量）对稀溶液中 CP 构象行为的复杂相互作用。我们的研究揭示了不同溶剂条件下独特的构象行为，突出了聚合物链的多功能性质，它可以在良溶剂中采用扩展构型，并在不良溶剂中转变为聚集态。此外，质量缩放指数（一种强大的结构描述符）一致地描述了不同体系结构和溶剂条件下的 CP 行为。此外，我们的研究表明，具有较长侧链的 CP 表现出更高的溶解度，这通过实验观察得到了进一步证实。此外，我们对形状描述符的分析为了解不同溶剂条件下 CP 的对称性和维数提供了有价值的见解。这些发现提供了对稀溶液中CP的构象行为的全面了解，有助于指导特定应用的聚合物的构象设计。
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.