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

Koskilinna, Jussi O.; Linnolahti, Mikko; Pakkanen, Tapani A.

doi:10.1007/s11249-005-8308-9

Cited by 10 publications

(12 citation statements)

References 39 publications

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“…As atomic‐scale interlayer friction can be correlated with the variation of potential energy during the sliding process (Zhong & Tománek, ), the method of calculating variations in potential energy is often applied to the research of frictional characteristics at real contact in solid lubricants (Koskilinna et al, , , ; Neitola et al, ; Wang et al, ) and solid interfaces (Neitola & Pakkanen, ). As these studies showed good agreement with experimental and other theoretical studies, this method is widely applied to the studies of atomic‐scale frictional characteristics of other solid lubricants (Cahangirov et al, ; Levita et al, ; Liang et al, ; Reguzzoni et al, ; Wang et al, ; Wang et al, ), solid interfaces or surfaces (De Barros Bouchet et al, ; Feldbauer et al, ; Garvey, Furlong, et al, ; Garvey, Weinert, et al, ; Garvey et al, ; Koskilinna et al, ; Neitola & Pakkanen, ; Sun et al, ; Wolloch et al, ), the tip motion of the atomic force microscope (Gao et al, ), and single‐crystal muscovite surfaces (Sakuma et al, ). In this study, we applied this method to brucite (Mg(OH) 2 ), which is one of the simplest sheet‐structure minerals.…”

Section: Introductionsupporting

confidence: 59%

First‐principles Investigation of Frictional Characteristics of Brucite: An Application to Its Macroscopic Frictional Characteristics

2019

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Because sheet-structure minerals are often observed in natural faults and have lower friction coefficients than the other common rocks and rock-forming minerals, it has been suggested that their frictional characteristics are related to fault strength. Despite their importance for understanding fault dynamics, what controls their frictional characteristics has not been clarified yet. Because the friction coefficients of these minerals depend on the mineral species, the atomic-scale crystal structure can be a clue for understanding the mechanism. In this study, the variation of potential energy on the brucite (0001) shear plane (potential energy surface, PES) was calculated by using first-principles calculations based on density functional theory. The shear stress along the sliding path is calculated by computing the displacement derivative of the PES. According to the adhesion theory of friction, we found that the atomic-scale frictional parameters obtained by using the PES could explain the macroscopic friction coefficients when taking the experimental indentation strength into account. Then, we propose how to estimate the constitutive parameter a of the rate-and state-dependent friction law from the PES of sheet-structure minerals. The estimated value is consistent with the typical range for minerals investigated by previous experiments. The difference in the PES among sheet-structure minerals can therefore be a key property to explain their frictional characteristics such as the tendency for frictional instability of natural faults.

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Section: Introductionsupporting

confidence: 59%

First‐principles Investigation of Frictional Characteristics of Brucite: An Application to Its Macroscopic Frictional Characteristics

2019

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“…Pakkanen reported the reactions of two methylated diamond surfaces and found that the cleavage of C−C surface bonds and the subsequent new bond formation could form carbon debris on the sliding interface. 39 Similarly, bond formation and breaking of C−C covalent bonds at the diamond surfaces initiate high shear forces. In contrast, the surfaces coated with −OH and −H tend to reduce the work of adhesion and shear strength.…”

Section: Tribochemical Reactions By Quantummentioning

confidence: 99%

Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies

Tran

Zhu

et al. 2021

J. Phys. Chem. C

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Recent years have witnessed the acceleration of research on tribochemical reactions in the tribology area. Together with new experimental findings, atomic modeling has increasingly contributed to the understanding of mechanistic insights and interpretation of tribochemical reactions and related frictional outcomes. Apart from showing agreement with experiments, efforts have been paid to develop simulation codes and models to bring simulations closer to practical tribotests with a reasonable computational expense. By simulations and modeling, tribochemical reactions and physical/chemical interactions between lubricants, surface−lubricant, contacting interfaces, and surface/ lubricant−environmental agents have been investigated. This work provides an up-to-date review of studies on physical/chemical interactions and tribochemical reactions in tribosystems using atomic computational simulations such as reactive force fields, quantum mechanics, and quantum mechanics/molecular dynamics. On the basis of the current development, we outline future prospects for the simulation and modeling section in the field of tribochemistry.

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“…They placed two of these systems in contact and calculated the energy at various points along the sliding path with a load applied normal to the sliding direction. These methods have been employed by the Pakkanen group to study interactions with hydrogen- [132], methyl- [133], and fluoro-terminated [134] diamond surfaces, other hydrocarbons [135], graphene sheets [136], boron nitride [137], and boron nitride on ice [138]. Others have studied the slip behavior of materials using a similar methodology to that used by the Pakkanen group, but using larger model systems.…”

Section: Pes Scans Along the Slip Pathmentioning

confidence: 99%

Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity

Kochhar

Heverly‐Coulson

Mosey

2015

Topics in Current Chemistry

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The use of mechanical stresses to induce chemical reactions has attracted significant interest in recent years. Computational modeling can play a significant role in developing a comprehensive understanding of the interplay between stresses and chemical reactivity. In this review, we discuss techniques for simulating chemical reactions occurring under mechanochemical conditions. The methods described are broadly divided into techniques that are appropriate for studying molecular mechanochemistry and those suited to modeling bulk mechanochemistry. In both cases, several different approaches are described and compared. Methods for examining molecular mechanochemistry are based on exploring the force-modified potential energy surface on which a molecule subjected to an external force moves. Meanwhile, it is suggested that condensed phase simulation methods typically used to study tribochemical reactions, i.e., those occurring in sliding contacts, can be adapted to study bulk mechanochemistry.

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

Cited by 10 publications

References 39 publications

First‐principles Investigation of Frictional Characteristics of Brucite: An Application to Its Macroscopic Frictional Characteristics

First‐principles Investigation of Frictional Characteristics of Brucite: An Application to Its Macroscopic Frictional Characteristics

Computational Tribochemistry: A Review from Classical and Quantum Mechanics Studies

Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity

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