Accounting for π–π stacking interactions in the mesoscopic models of conjugated polymersстатьяИсследовательская статья
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Дата последнего поиска статьи во внешних источниках: 2 сентября 2020 г.
Аннотация:Conjugated polymer films play a decisive role in construction of photoactive elements in organic electronics devices. Their morphology is mainly determined by self-assembly processes during crystallization initiated by p-p interactions between aromatic rings. However, currently there are only very limited capabilities to construct polymer matrix models taking into account their crystallization in the framework of computer simulations. In this paper, we propose an extension of mesoscale modelling methodology based on dissipative particle dynamics method. We use poly(3-hexylthiophene)(P3HT) as a prototype of the mesoscopic model of polymer chains. To take into account the p-p interactions, we implement the formation and breaking of additional dynamic non-covalent bonds between coarse particles mapped to thiophene rings. We show that the introduction of dynamic bonds makes possible to simulate the self-assembly of the conjugated polymer chains into hexagonal packed cylinder morphology and lamellar morphology with large thiophene stacks.