We apply classical density functional theory to study how salt changes the microphase morphology of diblock copolymers. Polymers are freely jointed and one monomer type favorably interacts with ions, to account for the selective solvation that arises from different dielectric constants of the microphases. By including correlations from liquid state theory of an unbound reference fluid, the theory can treat chain behavior, microphase separation, ion correlations, and preferential solvation, at the same coarse-grained level. We show good agreement with molecular dynamics simulations.

中文翻译：

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盐掺杂嵌段共聚物中的离子相关效应

我们应用经典的密度泛函理论来研究盐如何改变二嵌段共聚物的微相形态。聚合物可以自由键合，一种单体类型可以与离子相互作用，从而解决了由于微相介电常数不同而产生的选择性溶剂化问题。通过包含未结合参考液体的液态理论的相关性，该理论可以在相同的粗粒度级别上处理链行为，微相分离，离子相关性和优先溶剂化。我们与分子动力学模拟显示出良好的一致性。