A mesoscale coarse-grained model of the conjugated polymer poly(2-methoxy-5-(2'-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV) in implicit solvent is developed. The model is parametrized to reproduce the local structure and dynamics of an atomistic simulation model and accounts for the effects of solvent quality and saturation chemical defects on the polymer structure. Polymers with defect concentrations of 0 to 10 % are simulated using Langevin dynamics in tetrahydrofuran (THF) and in a model poor solvent for chain lengths and solution concentrations used experimentally. The polymer chains are extended in THF and collapse into compact structures in the poor solvent. The radius of gyration decreases with defect content in THF and agrees quantitatively with experiment. The structures formed in poor solvent by chains with 300 monomer units change from toroidal to cylindrical with increasing defect content, while chains containing 1000 monomers form cylinders regardless of defect content. These results have implications for energy transfer in MEH-PPV.

中文翻译：

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更正：链长，溶剂质量和化学缺陷对MEH-PPV共轭聚合物的溶液相形态影响的粗粒度模拟

建立了隐式溶剂中共轭聚合物聚（2-甲氧基-5-（2'-乙基己氧基）-1,4-亚苯基亚乙烯基）（MEH-PPV）的介观粗粒度模型。对模型进行参数化，以重现原子模拟模型的局部结构和动力学，并说明溶剂质量和饱和化学缺陷对聚合物结构的影响。使用Langevin动力学在四氢呋喃（THF）中和在模型不良溶剂中对链长和溶液浓度进行实验，模拟了缺陷浓度为0％至10％的聚合物。聚合物链在THF中延伸，并在不良溶剂中坍塌成致密结构。回转半径随THF中缺陷含量的增加而减小，并与实验定量吻合。在不良溶剂中，具有300个单体单元的链所形成的结构会随着缺陷含量的增加而从环形变为圆柱状，而包含1000个单体的链会形成圆柱体，而与缺陷含量无关。这些结果对MEH-PPV中的能量转移具有影响。