Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Hydroxylated Silicon Surface Interactions

Nooruddin, Naveed S.; Wahlbeck, P. G.; Carper, W. Robert

doi:10.1007/s11249-009-9469-8

Cited by 22 publications

(27 citation statements)

References 24 publications

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“…In Fig. 6, an example of semi-empirical modeling of the interactions between a hydroxylated silicon surface and the IL 1-methyl-3-hydroxypropylimidazolium chloride is presented [66]. In this particular case, the cation contains a -CH 2 OH group as a substituent in the imidazolium ring, which forms a complex with the silicon surface.…”

Section: Lubrication Using Ilsmentioning

confidence: 99%

“…Changing the nature of the side groups has an effect on the thermodynamic properties, as well as the calculated coefficient of friction. The calculated enthalpy of complex formation became more negative (indicating increased bonding between the silicon and the IL) and the coefficient of friction decreased as the substituent was varied in the following order: [66].…”

Section: Lubrication Using Ilsmentioning

confidence: 99%

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A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology

2010

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Common industrial lubricants include natural and synthetic hydrocarbons and perfluoropolyethers (PFPEs), where the latter is widely used in commercial applications requiring extreme operating conditions due to their high temperature stability and extremely low vapor pressure. However, PFPEs exhibit low electrical conductivity, making them undesirable in some nanotechnology applications. Ionic liquids (ILs) have been explored as lubricants for various device applications due to their excellent electrical conductivity as well as good thermal conductivity, where the latter allows frictional heating dissipation. Since they do not emit volatile organic compounds, they are regarded as ''green'' lubricants. In this article, we review the different types of ILs and their physical properties responsible for lubrication. We also discuss their suitability as lubricants, since the long-term performance of ILs as lubricants may be affected by issues such as corrosion, oxidation, tribochemical reactions, and toxicity. We present nanotribological, electrical, and spectroscopic studies of IL films along with conventional tribological investigations, recognizing that understanding the tribological performance at various length scales is a crucial step in selecting and designing effective lubricants.

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Section: Lubrication Using Ilsmentioning

confidence: 99%

Section: Lubrication Using Ilsmentioning

confidence: 99%

A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology

2010

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“…A few theoretical studies have been made using semiempirical methods to model the interactions between ILs and aluminum oxide, silicon nitride, and silicon wafers [17,18]. The modeling of the lubrication process must in some manner represent the ''wetting'' process or the ''coating'' of the surface to avoid the various frictional forces that might damage the surface.…”

Section: Introductionmentioning

confidence: 99%

“…The physical interactions modeled in this study may include ionic forces, van der Waals forces, hydrophobic forces, and hydrogen bonding. The initial studies [17,18] examined the relationship between the measured frictional coefficients and formation enthalpies (D f H's) of IL-surface complexes. There appears to be a correlation between these two properties such that the friction coefficient decreases as the IL-surface complex reaction enthalpies become more negative.…”

Section: Introductionmentioning

confidence: 99%

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Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Aluminum Oxide Surface Interactions

2011

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The interactions between the selected ionic liquids (ILs) and aluminum oxide surfaces are modeled in this report using theoretical methods. A wide range of ILs and their interactions with an aluminum oxide surface are modeled using the PM5 semi-empirical method. The ILs modeled in this study contain imidazolium (C 3, 4, 6, 8 or 10 mim) or ammonium cations including (C 6 H 13 ) 3 NH ? , (C 8 H 17 ) 3 NH ? , C 8 H 17 NH 3? , (C 2 H 5 ) 3 NH ? , and (C 8 H 17 )NH 3 ? . The anions include Cl -, Br -, PF 6 -, (CF 3 SO 2 ) 2 N -, and (C 2 F 5 SO 2 ) 2 N -. The interactions of these ILs with an Al-O surface are modeled in a stepwise manner. The lowest energy forms of the individual ILs are determined, and these ILs are allowed to form a complex with the Al-O surface. The resulting reaction enthalpies of ionic liquid-surface complex formation are seen to correlate with the tribological properties of the ILs. The strongest correlations occur within those ILs containing similar cations.

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Influence of structural variations on imidazolium‐based ionic liquids

Dold

Amann

Kailer

2013

Lubrication Science

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In this work, a fundamental study of ionic liquids (ILs) is shown. The main goal was to establish relationships between rheological and tribological properties of ILs and to understand how these properties are linked to the molecular structure of ILs. Of particular interest were the effects occurring to a frictional system due to variations of the anions and the alkyl chain length of the imidazolium-based cations. Tribological experiments were performed using a reciprocating ball-on-disc test machine. To understand the effects resulting from a variation of the structural characteristics of the used ILs on the rheological properties, studies were performed using a rheometer. The results obtained are very promising in terms of improving friction and wear behaviour by using ILs as lubricants

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Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Hydroxylated Silicon Surface Interactions

Cited by 22 publications

References 24 publications

A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology

A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology

Semi-Empirical Molecular Modeling of Ionic Liquid Tribology: Ionic Liquid–Aluminum Oxide Surface Interactions

Influence of structural variations on imidazolium‐based ionic liquids

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