Tribochemistry: a review of reactive molecular dynamics simulations

A Martini, SJ Eder, N Dörr - Lubricants, 2020 - mdpi.com
Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role
in determining friction and wear behavior. One method researchers have used to explore …

Interplay of mechanics and chemistry governs wear of diamond-like carbon coatings interacting with ZDDP-additivated lubricants

VR Salinas Ruiz, T Kuwahara, J Galipaud… - Nature …, 2021 - nature.com
Friction and wear reduction by diamond-like carbon (DLC) in automotive applications can be
affected by zinc-dialkyldithiophosphate (ZDDP), which is widely used in engine oils. Our …

Recent advances in nanotribology of ionic liquids

Z Li, F Mangolini - Experimental Mechanics, 2021 - Springer
Abstract Background Ionic liquids (ILs) have recently attracted considerable attention in
tribology owing to their unique physico-chemical properties and promising lubrication …

Mechanochemistry of phosphate esters confined between sliding iron surfaces

C Ayestarán Latorre, JE Remias, JD Moore… - Communications …, 2021 - nature.com
The molecular structure of lubricant additives controls not only their adsorption and
dissociation behaviour at the nanoscale, but also their ability to reduce friction and wear at …

Reactive molecular dynamics simulations of thermal and shear-driven oligomerization

FH Bhuiyan, SH Kim, A Martini - Applied Surface Science, 2022 - Elsevier
Mechanochemical reactions play a critical role in many manufacturing, tribological, and
synthesis processes. Often, these reactions happen at a sliding interface which makes them …

Shear-driven reactions of organosulfur compounds on ferrous surfaces: A molecular dynamics study

K Mohammadtabar, SJ Eder, N Dörr, A Martini - Tribology International, 2022 - Elsevier
Reactive molecular dynamics simulations were used to investigate reactions between di-tert-
butyl disulfide and ferrous surfaces. Tribochemical reactions were characterized with and …

Effects of surface chemistry on the mechanochemical decomposition of tricresyl phosphate

E Ogbomo, FH Bhuiyan, CA Latorre, A Martini… - Physical Chemistry …, 2024 - pubs.rsc.org
The growth of protective tribofilms from lubricant antiwear additives on rubbing surfaces is
initiated by mechanochemically promoted dissociation reactions. These processes are not …

Substituent effects on the thermal decomposition of phosphate esters on ferrous surfaces

JP Ewen, CA Latorre, C Gattinoni… - The Journal of …, 2020 - ACS Publications
Phosphate esters have a wide range of industrial applications, for example in tribology
where they are used as vapor phase lubricants and antiwear additives. An atomic-level …

Shear-activated chemisorption and association of cyclic organic molecules

FH Bhuiyan, YS Li, SH Kim, A Martini - Faraday discussions, 2023 - pubs.rsc.org
Mechanochemical activation has created new opportunities for applications such as solvent-
free chemical synthesis, polymer processing, and lubrication. However, mechanistic …

Friction Mechanism of Sulfur-Containing Lubricant Additives Confined between Fe (100) Substrates

C Li, P Wang, F Duan - Langmuir, 2024 - ACS Publications
Sulfur-containing lubricant additives can chemically react with metal surfaces under extreme
conditions, such as high temperature and high pressure, forming protective films on the …