Institut für Theoretische Physik, Universität Leipzig, Postfach 100 920, 04009 Leipzig, Germany.
J Chem Phys. 2018 Oct 14;149(14):144903. doi: 10.1063/1.5046383.
We investigate the structural phases of single poly(3-hexylthiophene) (P3HT) polymers that are adsorbed on a two-dimensional substrate with a striped pattern. We use a coarse-grained representation of the polymer and sophisticated Monte Carlo techniques such as a parallelized replica exchange scheme and local as well as non-local updates to the polymer's configuration. From peaks in the canonically derived observables, it is possible to obtain structural phase diagrams for varying substrate parameters. We find that the shape of the stripe pattern has a substantial effect on the obtained configurations of the polymer and can be tailored to promote either more stretched out or more compact configurations. In the compact phases, we observe different structural motifs, such as hairpins, double-hairpins, and interlocking "zipper" states.
我们研究了吸附在二维基底上具有条纹图案的单聚（3-己基噻吩）（P3HT）聚合物的结构相。我们使用聚合物的粗粒化表示和复杂的蒙特卡罗技术，如并行复制交换方案以及聚合物构型的局部和非局部更新。从正则导出的可观测量的峰值中，可以获得随基底参数变化的结构相图。我们发现，条纹图案的形状对聚合物的获得构型有实质性的影响，可以进行定制以促进更伸展或更紧凑的构型。在紧凑相中，我们观察到不同的结构基元，如发夹、双发夹和互锁的“拉链”状态。
