Direct insights into the liquid assisted grinding environment from molecular dynamics simulations Michael Ferguson 1 , Yonger Xie 1 , Audrey Moores 1,2,3 and Tomislav Friščić 1 1 Department of Chemistry, McGill University, Canada, 2 Centre in Green Chemistry and Catalysis, Department of Chemistry, McGill University,Canada, 3 Department of Materials Engineering, McGill University, Canada Mechanochemical strategies are continually proving to be of high importance in the development of more sustainable strategies for the synthesis of a wide range of molecular targets and functional materials. One of the most successful mechanochemical strategies is liquid assisted grinding (LAG), where small amounts of liquid are added to solid-state reaction systems. 1 The inclusion of liquid additives, where the liquid-to-solids ratio ( η )is usually below 2 μL per mg , has been shown to improve reaction yields, reduce reaction times, and provide access to previously unobtainable solid products. 1 However, we do not yet have a complete description of the LAG environment. In this work classical force field molecular dynamics are employed to study how varying amounts of a liquid additive affect the mobility of aryl N-thiocarbamoylbenzotriazole molecules in the solid-state, revealing a substantial disruption of the solid structure upon increasing η . Evaluating the molecular mobility and localized molecular distributions at different η values provides much-needed microscopic insights into the role of liquid additives in enhancing solid-state reactivity. References 1. T. Friščić, C. Mottillo and H. Titi, Angew.Chem.Int.Ed. , 2019, 59 , 1018-1029.
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