Deciphering Ball Milling Mechanochemistry via Molecular Simulations of Collision-Driven and Liquid-Assisted Reactivity.

ABSTRACT: Mechanochemistry by ball milling proceeds through a series of discrete, high-energy collisions between milling balls and the sample, yet the molecular-level processes that govern the resulting chemical and physical transformations remain poorly understood. In this study, we develop a molecular dynamics simulation protocol to investigate a model mechanochemical reaction between potassium chloride (KCl) and 18-crown-6 ether, both under dry conditions and in the presence of water as a liquid additive. Our simulations reveal that the reaction is initiated by collision-induced fragmentation of the KCl crystal into individual ions. This process occurs when the absorbed energy per ion pair during a collision exceeds the crystal's cohesion energy. We further show that the addition of a small amoun

SUBMITTER: Gayen R 

PROVIDER: S-EPMC12684300 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature