Solution-Phase Conformation and Dynamics of Conjugated Isoindigo-Based Donor-Acceptor Polymer Single Chains
Solution-Phase Conformation and Dynamics of Conjugated Isoindigo-Based Donor-Acceptor Polymer Single Chains
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DOI：
10.1021/acs.jpclett.7b02360
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发表时间：
2017-11-16
影响因子：
5.7
通讯作者：
Pande, Vijay S.
中科院分区：
文献类型：
--
作者：
Lee, Franklin L.;Farimani, Amir Barati;Pande, Vijay S.
共轭聚合物是薄膜有机光电器件的关键材料，这是由于这些分子的多功能性与其半导体性质相结合。共轭聚合物的分子尺度的理解是重要的薄膜形态的优化。我们用原子分子动力学模拟研究了不同链长的共轭异靛蓝基给体受体聚合物单链的溶液相行为。我们的模拟阐明了从棒状到线圈状构象的正常模式和持续长度的分析过渡。此外，我们发现另一个过渡的基础上的溶剂环境，对比线圈状构象在良好的溶剂中的球状构象在不良溶剂。总的来说，我们的研究结果提供了宝贵的见解共轭聚合物的链长和溶剂环境的函数，这将有助于准确地参数化更高层次的模型之间的构象制度的过渡。
Conjugated polymers are the key material in thin-film organic optoelectronic devices due to the versatility of these molecules combined with their semiconducting properties. A molecular-scale understanding of conjugated polymers is important to the optimization of the thin-film morphology. We examine the solution-phase behavior of conjugated isoindigo-based donor acceptor polymer single chains of various chain lengths using atomistic molecular dynamics simulations. Our simulations elucidate the transition from a rod-like to a coil-like conformation from an analysis of normal modes and persistence length. In addition, we find another transition based on the solvent environment, contrasting the coil-like conformation in a good solvent with a globule-like conformation in a poor solvent. Overall, our results provide valuable insights into the transition between conformational regimes for conjugated polymers as a function of both the chain length and the solvent environment, which will help to accurately parametrize higher level models.