A systematic workflow for mechanophore design

作者：Fangbai Xie, Yunyan Sun, Jeffrey S. Moore · 发表于：MRS Communications · 年份：2025 · DOI：10.1557/s43579-025-00827-5 · 被引用次数：3 · 研究领域：Force Microscopy Techniques and Applications、Carbon Nanotubes in Composites、Lipid Membrane Structure and Behavior

Abstract Advancing mechanoresponsive materials require novel mechanophores, though clear and structured design guidelines are still emerging. In this work, we present a systematic workflow aimed at facilitating the design and discovery of new mechanophores. By integrating the classic iso-metrical CoGEF approach with our innovative iso-tensional Tension Model of Bond Activation (TMBA) simulation, the workflow described herein enables comprehensive evaluation of mechanophore candidates prior to experimental implementation, with a practical case study included for detailed illustration. This predictive capability allows computational screening, efficient identification and filtering away unexpected issues while providing valuable insights for potential structural optimization. Graphical Abstract