侧链亲水性对氧联噻吩半导体的堆积、溶胀和离子相互作用的影响
Impact of Side Chain Hydrophilicity on Packing, Swelling and Ion Interactions in Oxy-bithiophene Semiconductors
摘要：
将疏水性基于烷基的侧链交换为亲水性基于二醇的侧链是用于改善混合传输装置性能的广泛采用的方法，尽管对固态填充和聚合物-电解质相互作用的影响知之甚少。这里提出的是一个分子动力学（MD）力场模拟烷氧基化和乙二醇化聚噻吩。力场验证对已知的包装图案，其单体晶体。MD模拟，再加上X射线衍射（XRD），表明烷氧基化聚噻吩将包装与“倾斜堆栈”和直的叉指侧链，而他们的甘醇酸对应物将包装与“偏转堆栈”和s-弯曲侧链配置。MD模拟揭示了水渗透到烷氧基化和乙醇酸化晶体中的途径-分别通过π堆叠和通过层状堆叠。最后，揭示了三甘醇聚合物可以与阳离子结合的两种不同方式，表明形成亚稳定的单结合态或能量深的双结合态，两者都具有很强的侧链长度依赖性。的螯合物的形成的最小能量的途径被确定，显示的物理过程，通过该过程阳离子可以结合到一个或两个侧链的乙醇酸聚噻吩，与后果的离子传输在联噻吩半导体。
英文摘要：
Exchanging hydrophobic alkyl-based side chains to hydrophilic glycol-based side chains is a widely adopted method for improving mixed-transport device performance, despite the impact on solid state packing and polymer-electrolyte interactions being poorly understood. Presented here is a Molecular Dynamics (MD) force field for modelling alkoxylated and glycolated polythiophenes. The force field is validated against known packing motifs for their monomer crystals. MD simulations, coupled with X-ray Diffraction (XRD), show that alkoxylated polythiophenes will pack with a `tilted stack' and straight interdigitating side chains, whilst their glycolated counterpart will pack with a `deflected stack' and an s-bend side chain configuration. MD simulations reveal water penetration pathways into the alkoxylated and glycolated crystals - through the π-stack and through the lamellar stack respectively. Finally, the two distinct ways tri-ethylene glycol polymers can bind to cations are revealed, showing the formation of a meta-stable single bound state, or an energetically deep double bound state, both with a strong side chain length dependance. The minimum energy pathways for the formation of the chelates are identified, showing the physical process through which cations can bind to one or two side chains of a glycolated polythiophene, with consequences for ion transport in bithiophene semiconductors.
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