Gemünden Patrick, Poelking Carl, Kremer Kurt, Daoulas Kostas, Andrienko Denis
Max Planck Institute for Polymer Research, 55128, Mainz, Germany.
Macromol Rapid Commun. 2015 Jun;36(11):1047-53. doi: 10.1002/marc.201400725. Epub 2015 Mar 10.
A multiscale simulation scheme, which incorporates both long-range conformational disorder and local molecular ordering, is proposed for predicting large-scale morphologies and charge transport properties of polymeric semiconductors. Using poly(3-hexylthiophene) as an example, it is illustrated how the energy landscape and its spatial correlations evolve with increasing degree of structural order in mesophases with amorphous, uniaxial, and biaxial nematic ordering. It is shown that the formation of low-lying energy states in more ordered systems is mostly due to larger (on average) conjugation lengths and not due to electrostatic interactions. The proposed scheme is general and can be applied to a wide range of polymeric organic materials.
提出了一种多尺度模拟方案，该方案结合了长程构象无序和局部分子有序，用于预测聚合物半导体的大规模形态和电荷传输特性。以聚（3-己基噻吩）为例，说明了在具有非晶、单轴和双轴向列有序的中间相中，能量景观及其空间相关性如何随着结构有序度的增加而演变。结果表明，在更有序的系统中低能态的形成主要是由于（平均）更大的共轭长度，而不是由于静电相互作用。所提出的方案具有通用性，可应用于广泛的聚合物有机材料。
