Abstract
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. (Figure Presented).
| Original language | English (US) |
|---|---|
| Pages (from-to) | 3142-3148 |
| Number of pages | 7 |
| Journal | ACS Applied Materials and Interfaces |
| Volume | 9 |
| Issue number | 3 |
| DOIs | |
| State | Published - Jan 25 2017 |
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All Science Journal Classification (ASJC) codes
- Materials Science(all)
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Mechanochemistry at solid surfaces : Polymerization of adsorbed molecules by mechanical shear at tribological interfaces. / Yeon, Jejoon; He, Xin; Martini, Ashlie; Kim, Seong H.
In: ACS Applied Materials and Interfaces, Vol. 9, No. 3, 25.01.2017, p. 3142-3148.Research output: Contribution to journal › Article
TY - JOUR
T1 - Mechanochemistry at solid surfaces
T2 - Polymerization of adsorbed molecules by mechanical shear at tribological interfaces
AU - Yeon, Jejoon
AU - He, Xin
AU - Martini, Ashlie
AU - Kim, Seong H.
PY - 2017/1/25
Y1 - 2017/1/25
N2 - 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. (Figure Presented).
AB - 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. (Figure Presented).
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U2 - 10.1021/acsami.6b14159
DO - 10.1021/acsami.6b14159
M3 - Article
C2 - 28026931
AN - SCOPUS:85010789902
VL - 9
SP - 3142
EP - 3148
JO - ACS applied materials & interfaces
JF - ACS applied materials & interfaces
SN - 1944-8244
IS - 3
ER -