How Long are Polymer Chains in Poly(3,4-ethylenedioxythiophene):Tosylate Films? An Insight from Molecular Dynamics Simulations

聚(3,4-亚乙基二氧噻吩) 佩多:嘘 聚合 材料科学 单体 聚合物 高分子化学 结晶 导电聚合物 化学工程 低聚物 生物电子学 蒸发 纳米技术 热力学 复合材料 生物传感器 工程类 物理
作者
Dong-Hyun Kim,Juan Felipe Franco‐Gonzalez,Igor Zozoulenko
出处
期刊:Journal of Physical Chemistry B [American Chemical Society]
卷期号:125 (36): 10324-10334 被引量:11
标识
DOI:10.1021/acs.jpcb.1c04079
摘要

Poly(3,4-ethylenedioxythiophene) (PEDOT) is one of the most important conductive polymers utilized in a variety of applications in organic electronics and bioelectronics and energy storage. PEDOT chains are believed to be rather short, but detailed knowledge of their length is missing because of the challenges in its experimental determination due to insolubility of PEDOT films. Here, we report a molecular dynamics (MD) study of in situ oxidative chemical polymerization and simultaneous crystallization of molecularly doped PEDOT focusing on the determination of its chain lengths at different polymerization temperatures. We find the average chain length to be 6, 7, and 11 monomers for 298, 323 and 373 K, respectively. At the same time, the length distribution is rather broad, for example, between 2 and 16 monomer units for T = 323 K. We demonstrate that the limiting factor determining the chain length is the diffusivity of the reactants (PEDOT monomers and oligomers). We also study the polymer film formation during solvent evaporation, and we find that although crystallization starts and proceeds already during the polymerization and doping phases, it mostly occurs during the evaporation phase. Finally, we believe that our results providing the oligomer chain length and polymerization and crystallization mechanisms obtained by means of MD "computational microscopy" provide an important insight into the morphology of PEDOT that cannot be obtained by other means.
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