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 …

Review of molecular dynamics simulations of phosphonium ionic liquid lubricants

T Liu, P Panwar, A Khajeh, MH Rahman, PL Menezes… - Tribology Letters, 2022 - Springer
Phosphonium ionic liquids (ILs) have various uses, including as environmentally benign
lubricants and lubricant additives. The properties and behavior of these ILs depend on their …

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 …

Ultralow Contact Resistance of Thermal Interface Materials Enabled by the Vitrimer Chemistry of a β-Hydroxy Phosphate Ester

I Cha, T Kim, K Kim, S Baik, C Song - Chemistry of Materials, 2023 - ACS Publications
Highly efficient thermal interface materials (TIMs) are crucial for high-power electronic
devices; however, the high thermal contact resistance (R c) between mating surfaces limits …

ReaxFF reactive molecular dynamics simulations of mechano-chemical decomposition of perfluoropolyether lubricants in heat-assisted magnetic recording

X Chen, K Kawai, H Zhang, K Fukuzawa… - The Journal of …, 2020 - ACS Publications
A thorough understanding of the decomposition of perfluoropolyether (PFPE) lubricants is
crucial to achieve heat-assisted magnetic recording (HAMR). In contrast to previous studies …

Computational tribochemistry: A review from classical and quantum mechanics studies

HTT Ta, NV Tran, AK Tieu, H Zhu, H Yu… - The Journal of Physical …, 2021 - ACS Publications
Recent years have witnessed the acceleration of research on tribochemical reactions in the
tribology area. Together with new experimental findings, atomic modeling has increasingly …

Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids

A Khajeh, MH Rahman, T Liu, P Panwar… - Journal of Molecular …, 2022 - Elsevier
The thermal stability of ionic liquids is important for their use in a variety of applications.
Here, reactive molecular dynamics simulations and thermogravimetric analyses were used …

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 …

In situ Ti assisted graphitization approach for the preparation of graphite foam with light weight and high thermal conductivity

X Guo, Y Liu, X Tian, Z Tao, X Yan, Z Liu - RSC advances, 2023 - pubs.rsc.org
The state-of-the-art graphite foams (GFs) are afflicted by large bulk density and low thermal
conductivity, restricting their practical application. To alleviate the above problem, herein, an …

[HTML][HTML] Atomic-scale insights into the tribochemical wear of diamond on quartz surfaces

JS Bhamra, JP Ewen, CA Latorre, JAR Bomidi… - Applied Surface …, 2023 - Elsevier
A detailed understanding of diamond wear is crucial due to its use in high-performance
cutting tools. Despite being a much harder material, diamond shows appreciable wear when …