Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity,Macromolecules

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Ion Distribution in Microphase-Separated Copolymers with Periodic Dielectric Permittivity
Macromolecules ( IF 5.1 ) Pub Date : 2018-02-26 00:00:00 , DOI: 10.1021/acs.macromol.7b02508
Weiwei Chu ₁ , Jian Qin _{1,

2,

3} , Juan J. de Pablo _{1,

2}

Affiliation

We examine the distribution of ionic species in charged, microphase-separated diblock copolymers by relying on coarse-grained simulations of the underlying materials. The model adopted here has been particularly useful in understanding the behavior of neutral block polymer systems. In this work, it is extended to describe charged molecules. A simulation methodology is proposed in which dielectric inhomogeneities within the phase-separated systems are taken into account by solving on-the-fly Poisson’s equation for spatially varying dielectric permittivity and calculating the corresponding electric fields. The Green’s function appropriate for a periodic and ionic system is explicitly calculated and used in simulations to arrive at phase diagrams as a function of salt concentration and copolymer composition. The systems considered here are representative of lithium salt-doped diblock copolymers, which could be of potential use for solid-electrolyte batteries.

中文翻译：

具有周期性介电常数的微相分离共聚物中的离子分布

我们通过依赖于基础材料的粗粒度模拟来检查带电的，微相分离的二嵌段共聚物中离子种类的分布。此处采用的模型对于理解中性嵌段聚合物系统的行为特别有用。在这项工作中，它扩展为描述带电分子。提出了一种仿真方法，其中通过求解用于空间变化的介电常数的动态泊松方程并计算相应的电场，来考虑相分离系统中的介电不均匀性。明确计算了适用于周期和离子系统的格林函数，并在模拟中使用格林函数得出了作为盐浓度和共聚物组成的函数的相图。

更新日期：2018-02-26

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