Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 9, Issue 3, Pages 3142-3148Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.6b14159
Keywords
mechanochemistry; tribology; shear-induced chemical reactions; ReaxFF MD simulations; vapor phase lubrication
Funding
- National Science Foundation [CMMI-1435766, CMMI-1265594]
- Div Of Civil, Mechanical, & Manufact Inn
- Directorate For Engineering [1435766] Funding Source: National Science Foundation
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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.
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