Computational Exploration of Polymer Mechanochemistry: Quantitation of Activation Force and Systematic Discovery of Reaction Sites by the Extended Artificial Force-Induced Reaction Method.

ABSTRACT: A collection of mechanophores was computationally studied using the extended artificial force induced reaction (EX-AFIR) method, which utilizes two different sets of forces to determine the activation force level (F_act) practically and efficiently. Identifying a mechanophore's F_act is a focus of mechanochemistry. As have been done in an existing framework, we generated the ΔG_τ^‡-F_τ curve, where F_τ is the value of external force and ΔG_τ^‡ denotes the force-coupled free energy barrier of a specific reaction under F_τ. Such a curve is then used to determine the F_act of a certain mechanophore when combined with the Eyring equation. A

SUBMITTER: Jiang J 

PROVIDER: S-EPMC12426933 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature