Mechanochemistry at Solid Surfaces: Polymerization of Adsorbed Molecules by Mechanical Shear at Tribological Interfaces Jejoon Yeon Xin He Ashlie Martini Seong H. Kim 10.1021/acsami.6b14159.s001 https://acs.figshare.com/articles/journal_contribution/Mechanochemistry_at_Solid_Surfaces_Polymerization_of_Adsorbed_Molecules_by_Mechanical_Shear_at_Tribological_Interfaces/4540717 Polymerization of allyl alcohol adsorbed and sheared at a silicon oxide interface is studied using tribo-tests in vapor phase lubrication conditions and reactive molecular dynamics simulations. The load dependences of product formation obtained from experiments and simulations were consistent, indicating that the atomic-scale processes observable in the simulations were relevant to the experiments. Analysis of the experimental results in the context of mechanically assisted thermal reaction theory, combined with the atomistic details available from the simulations, suggested that the association reaction pathway of allyl alcohol molecules induced by mechanical shear is quite different from chemically induced polymerization reactions. Findings suggested that some degree of distortion of the molecule from its equilibrium state is necessary for mechanically induced chemical reactions to occur and such a distortion occurs during mechanical shear when molecules are covalently anchored to one of the sliding surfaces. 2016-12-27 00:00:00 Tribological Interfaces Polymerization distortion allyl alcohol Mechanical Shear reaction theory equilibrium state association reaction pathway dynamics simulations atomistic details Adsorbed Molecules Solid Surfaces experiment silicon oxide interface vapor phase lubrication conditions load dependences product formation shear atomic-scale processes chemical reactions allyl alcohol molecules polymerization reactions