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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Semiempirical Quantum Chemical Study of Some local Aspects of Ionic Conduction in Poly(ethylene oxide): Ion Motion and Rotational Barriers
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A Semiempirical Quantum Chemical Study of Some local Aspects of Ionic Conduction in Poly(ethylene oxide): Ion Motion and Rotational Barriers

机译：聚环氧乙烷中离子传导某些局部方面的半经验量子化学研究：离子运动和旋转势垒

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Several aspects of electronic potential energy curves for the ionic conduction process in poly(ethylene oxide) are modeled. A supermolecule is taken as a local model for a section of a polymer chain in the amorphous phase. Ion-polymer interaction, rotational barriers for the free and charged supermolecule, and the activation energy for intrachain ionic motion were calculated. For the latter, the oxygen-cation distance is considered as the reaction coordinate. The supermolecule assembly consists of five monomer units and a proton as probe ion. Strong coupling occurs between the motion of the ion and the flexional dynamics of the polymer that is manifest in the rearrangement that takes place in the nuclear framework of the chain as the position of the ion changes. The calculated activation energy was found in the range of the experimental values. All these results are consistent with the picture that ionic conduction in solid electrolytes such as poly(ethylene oxide) takes place mainly in the amorphous phase, because a considerable degree of flexibility on the polymer backbone is required to allow for the necessary bond rearrangements to promote cationic motion.
机译：对聚环氧乙烷中离子传导过程的电子势能曲线的几个方面进行了建模。将超分子作为非晶相中聚合物链的局部模型。计算了离子-聚合物相互作用，自由和带电超分子的旋转势垒以及链内离子运动的活化能。对于后者，将氧阳离子距离视为反应坐标。超分子组件由五个单体单元和一个质子作为探测离子组成。在离子的运动与聚合物的弯曲动力学之间会发生强耦合，这在离子的位置发生变化时在链的核骨架中发生的重排中表现出来。计算出的活化能在实验值的范围内。所有这些结果与以下图像一致，即固体电解质（例如聚环氧乙烷）中的离子传导主要发生在非晶相中，因为需要聚合物主链具有相当程度的柔韧性才能进行必要的键重排以促进阳离子运动。

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