Mechanochemistry at solid surfaces: Polymerization of adsorbed molecules by mechanical shear at tribological interfaces

Jejoon Yeon, Xin He, Ashlie Martini, Seong H. Kim

Research output: Contribution to journalArticle

30 Citations (Scopus)

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 languageEnglish (US)
Pages (from-to)3142-3148
Number of pages7
JournalACS Applied Materials and Interfaces
Volume9
Issue number3
DOIs
StatePublished - Jan 25 2017

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Polymerization
Molecules
Alcohols
Silicon oxides
Lubrication
Molecular dynamics
Chemical reactions
Experiments
Vapors
Association reactions
Computer simulation
allyl alcohol
Hot Temperature

All Science Journal Classification (ASJC) codes

  • Materials Science(all)

Cite this

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title = "Mechanochemistry at solid surfaces: Polymerization of adsorbed molecules by mechanical shear at tribological interfaces",
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).",
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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 journalArticle

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

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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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