Scholarlink

<p>Recent advances in polymer synthesis have enabled the creation of block copolymers with increasingly complex chain architectures, presenting exciting opportunities for novel materials design. However, elucidating and exploring their intricate mesophase behavior calls for highly efficient computational tools. Building upon recent developments in optimizing propagator computations for branched polymers, such as dynamic programming approaches and extensions of comb polymer methods, we introduce a novel topology-driven acceleration algorithm specifically designed for graph-enhanced field-based simulations (FBS) of block copolymers. Unlike prior methods focused on specific redundancies, our approach leverages graph isomorphism for topological decomposition, enabling systematic handling of symmetries in arbitrary architectures. Comprehensive benchmark tests on diverse complex architectures, including miktoarm star polymers and dendrimers, demonstrate significant computational speed-ups across a wide range of ordered phases. The acceleration algorithm not only enables rapid exploration of vast parameter spaces for complex block copolymer systems with self-consistent field theory (SCFT) simulations but also maintains full compatibility with sampling-based field-theoretical simulations (FTS), facilitating broader applicability in computational polymer science.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Accelerating Field-based Simulations of Block Copolymers by Exploring Symmetry of Chain Architectures

  • 期刊论文

  • 发表日期：

    2026年4月17日

查看全文
  • Jun-Yang Liu,
  • Yu-Chen Zhang,
  • Yi-Xin Liu

摘要

Recent advances in polymer synthesis have enabled the creation of block copolymers with increasingly complex chain architectures, presenting exciting opportunities for novel materials design. However, elucidating and exploring their intricate mesophase behavior calls for highly efficient computational tools. Building upon recent developments in optimizing propagator computations for branched polymers, such as dynamic programming approaches and extensions of comb polymer methods, we introduce a novel topology-driven acceleration algorithm specifically designed for graph-enhanced field-based simulations (FBS) of block copolymers. Unlike prior methods focused on specific redundancies, our approach leverages graph isomorphism for topological decomposition, enabling systematic handling of symmetries in arbitrary architectures. Comprehensive benchmark tests on diverse complex architectures, including miktoarm star polymers and dendrimers, demonstrate significant computational speed-ups across a wide range of ordered phases. The acceleration algorithm not only enables rapid exploration of vast parameter spaces for complex block copolymer systems with self-consistent field theory (SCFT) simulations but also maintains full compatibility with sampling-based field-theoretical simulations (FTS), facilitating broader applicability in computational polymer science.