writer：Mingshuo Guo#, Yueting Tian#, Tang Sui#, Ying Zhao*, Shuang Xu*, Shaolong Liu*, ..., Jiashun Mao*
keywords：Graph Attention Network, Conductive polymer nanocomposites; Carbon nanotubes; Triblock copolymer; Electrical conductivity; Hybrid particle-field molecular dynamics simulation
source：期刊
specific source：Macromolecules (Supplementary Cover)
Issue time：2026年

The electrical conductivity of block copolymer nanocomposites is governed by a complex interplay between nanoffller organization and block copolymer morphology. However, establishing a quantitative, predictive link between the molecular-scale structure and macroscopic properties remains a fundamental challenge. Here, we demonstrate that the local particle density ffeld serves as a pivotal order parameter controlling the conductive network. By integrating hybrid particle-ffeld molecular dynamics simulations with a graph learning framework, we transform continuous molecular coordinates into a discrete density representation that explicitly encodes this key physical parameter. Our model achieves accurate conductivity predictions across three archetypal carbon nanotube (CNT)-diblock copolymer nanocomposite conffgurations: randomly mixed, template-free systems (BRCR), CNTs embedded within preassembled lamellar polymer templates (BTCR), and CNTs selectively conffned and aligned within self-assembled lamellar domains (BTCO), over a CNT concentration range of 1.0?8.0 vol %. More importantly, the model’s interpretability decodes the distinct conduction mechanisms operative in each morphology: from stochastic network formation in disordered composites, through directed pathway integration in conffned templates, to thermodynamics-driven reffnement in compatibilized systems. Our analysis of topological network metrics and attention scores quantitatively links these emergent conductive behaviors to the underlying polymer-mediated filler organization. This work establishes local density encoding as a generalizable strategy for elucidating structure-property relationships in complex polymer composites, offering a new paradigm for the data-driven design of functional nanomaterials.