Measuring and modelling mechanochemical reaction kinetics
Alejandro Boscoboinik, Dustin Olson, Heather Adams, Nicholas Hopper, Wilfred T. Tysoe
Abstract
Quasi-static density functional theory calculations of the rate of mechanochemical decomposition of methyl thiolate species adsorbed on Cu(100) accurately reproduce the experimental normal-stress dependent rates measured in ultrahigh vacuum by an atomic force microscopy tip. This allows precise analytical models for mechanochemical reaction kinetics to be developed.
Topics & Concepts
KineticsChemistryChemical kineticsChemical engineeringMaterials sciencePhysicsEngineeringClassical mechanicsForce Microscopy Techniques and ApplicationsThermal and Kinetic AnalysisComputational Drug Discovery Methods