Chervanyov A I
Institute of Theoretical Physics, University of Münster, 48149 Münster, Germany.
Polymers (Basel). 2023 Dec 29;16(1):104. doi: 10.3390/polym16010104.
We investigate the relative roles of the involved interactions and micro-phase morphology in the formation of the conductive filler network in an insulating diblock copolymer (DBC) system. By incorporating the filler immersion energy obtained by means of the phase-field model of the DBC into the Monte Carlo simulation of the filler system, we determined the equilibrium distribution of fillers in the DBC that assumes the lamellar or cylindrical (hexagonal) morphology. Furthermore, we used the resistor network model to calculate the conductivity of the simulated filler system. The obtained results essentially depend on the complicated interplay of the following three factors: (i) Geometry of the DBC micro-phase, in which fillers are preferentially localized; (ii) difference between the affinities of fillers for dissimilar copolymer blocks; (iii) interaction between fillers. The localization of fillers in the cylindrical DBC micro-phase has been found to most effectively promote the conductivity of the composite. The effect of the repulsive and attractive interactions between fillers on the conductivity of the filled DBC has been studied in detail. It is quantitatively demonstrated that this effect has different significance in the cases when the fillers are preferentially localized in the majority and minority micro-phases of the cylindrical DBC morphology.
我们研究了绝缘双嵌段共聚物（DBC）体系中相关相互作用和微相形态在导电填料网络形成过程中的相对作用。通过将借助DBC相场模型获得的填料浸润能纳入填料体系的蒙特卡罗模拟中，我们确定了呈层状或柱状（六方）形态的DBC中填料的平衡分布。此外，我们使用电阻网络模型来计算模拟填料体系的电导率。所得结果主要取决于以下三个因素的复杂相互作用：（i）DBC微相的几何形状，填料优先定位于其中；（ii）填料对不同共聚物链段的亲和力差异；（iii）填料之间的相互作用。已发现填料在柱状DBC微相中的定位最有效地促进了复合材料的导电性。已详细研究了填料之间的排斥和吸引相互作用对填充DBC电导率的影响。定量证明，当填料优先定位于柱状DBC形态的多数和少数微相时，这种影响具有不同的意义。
