Ab initio studies on the atomic-scale origin of friction between hydrocarbon layers

Neitola, Raisa; Pakkanen, Tapani A.

doi:10.1016/j.chemphys.2003.11.037

Cited by 11 publications

(12 citation statements)

References 25 publications

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“…The origin of the tribological phenomena derives from the interactions between atoms that belong to the surfaces, an understanding of which requires atomic-scale investigations. Previous molecular dynamics [25][26][27][28][29][30][31][32][33][34][35][36][37][38] and ab initio studies [39][40][41][42][43][44][45][46] have provided useful information about friction, providing friction coefficients in agreement with experimental observations. For h-BN, ab initio calculations give a friction coefficient of 0.226-0.265 [45], the experimental value being 0.23-0.25 [20].…”

Section: Introductionsupporting

confidence: 65%

Friction and a Tribochemical Reaction between Ice and Hexagonal Boron Nitride: A Theoretical Study

2008

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Friction between ice-Ih and hexagonal boron nitride (h-BN) has been determined by periodic ab initio calculations. Surfaces of ice-Ih and h-BN were brought into sliding contact, and the interaction energies were calculated as a function of interplanar distance and lateral displacement of the surfaces. The friction between the surfaces was calculated from the interaction energies, producing a friction coefficient of 0.140. Friction is further influenced at high loads by a tribochemical reaction between ice-Ih and h-BN.

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Section: Introductionsupporting

confidence: 65%

Friction and a Tribochemical Reaction between Ice and Hexagonal Boron Nitride: A Theoretical Study

2008

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“…Neitola et al has applied HF method in their study of friction of diamond [32] as well as of hydrocarbon compounds [37] and graphite [38]. Moreover, in their study of nanoscale friction between graphite layers both post-HF (MP2) and hybrid density functional methods were used.…”

Section: Computational Detailsmentioning

confidence: 99%

Tribochemical Reactions between Methylated Diamond (111) Surfaces: A Theoretical Study

2005

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The possibility of tribochemical reactions between methylated diamond surfaces was studied by quantum chemical HartreeFock and B3LYP methods. Lateral sliding of two diamond surfaces cleaved from the diamond crystal lattice and substituted with methyl groups was performed at planar distances of 400 and 350 pm for two models, C 28 H 48 and C 46 H 72 . In each case, the calculations suggest that tribochemical reaction is possible. At planar distance of 400 pm, the reaction occurs within a diamond plane, whereas the shorter planar distance allows the reaction to occur between two planes.

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“…Ab initio calculations can be applied for estimation of the friction coefficient, as has been demonstrated previously [39][40][41]. Let us assume that no rotation occurs during sliding in x-direction.…”

Section: Friction Coefficientsmentioning

confidence: 99%

“…Although friction is non-linear in nature [35], ab initio methods [36][37][38] offer a theoretical approach to estimation of friction coefficient. In earlier studies in our laboratory, friction coefficients between two interacting surfaces were calculated with the help of cluster models [39][40][41]. In this study, we calculate friction coefficients from h-BN cluster models and a periodic model and show how they depend on the size of the model.…”

Section: Introductionmentioning

confidence: 99%

Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations

2006

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The friction coefficient for two hexagonal boron nitride (h-BN) sheets was estimated on the basis of ab initio calculations. Several models, both cluster and periodic one, were applied to describe h-BN and the interactions between its dimers. In all cases, the gauche orientation is favoured, the interaction energies being virtually independent of the size of the model. The friction coefficient values, in contrast, converge towards the values from periodic calculations. At the lower limit of the periodic system, the friction coefficients vary between 0.226 and 0.265 depending on the orientations of the dimers. The calculations are in good agreement with an experimental study of the friction [Saito and Honda, Wear 237 (2000) 253], which suggested a friction coefficient of 0.23-0.25 for h-BN.

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Ab initio studies on the atomic-scale origin of friction between hydrocarbon layers

Cited by 11 publications

References 25 publications

Friction and a Tribochemical Reaction between Ice and Hexagonal Boron Nitride: A Theoretical Study

Friction and a Tribochemical Reaction between Ice and Hexagonal Boron Nitride: A Theoretical Study

Tribochemical Reactions between Methylated Diamond (111) Surfaces: A Theoretical Study

Friction coefficient for hexagonal boron nitride surfaces from ab initio calculations

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