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