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  • Local Density Field as a Physical Order Parameter for Conductivity Prediction in Block Copolymer/Carbon Nanotube Nanocomposites via a Voxel-Based Graph Attention Network
  • 来源:赵英副教授个人网站 2026-05-05
  • 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.

  • [来源:中国聚合物网]
  • 了解更多请进入: 赵英副教授个人网站
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