Activation volume in shear-driven chemical reactions

A Martini, SH Kim - Tribology Letters, 2021 - Springer
Interfacial shear-driven or shear-assisted chemical reactions play an important role in many
engineering processes, including reactions between lubricant additives and the surfaces of …

Contributions of molecular dynamics simulations to elastohydrodynamic lubrication

JP Ewen, HA Spikes, D Dini - Tribology Letters, 2021 - Springer
The prediction of friction under elastohydrodynamic lubrication (EHL) conditions remains
one of the most important and controversial areas of tribology. This is mostly because the …

Molecular dynamics simulation of the Stribeck curve: Boundary lubrication, mixed lubrication, and hydrodynamic lubrication on the atomistic level

S Stephan, S Schmitt, H Hasse, HM Urbassek - Friction, 2023 - Springer
Lubricated contact processes are studied using classical molecular dynamics simulations for
determining the entire range of the Stribeck curve. Therefore, the lateral movement of two …

Toward a continuum description of lubrication in highly pressurized nanometer-wide constrictions: The importance of accurate slip laws

A Codrignani, S Peeters, H Holey, F Stief, D Savio… - Science …, 2023 - science.org
The Reynolds lubrication equation (RLE) is widely used to design sliding contacts in
mechanical machinery. While providing an excellent description of hydrodynamic …

Evaluation of methods for viscosity simulations of lubricants at different temperatures and pressures: a case study on PAO-2

D Mathas, W Holweger, M Wolf, C Bohnert… - Tribology …, 2021 - Taylor & Francis
The behavior of lubricants at operational conditions, such as at high pressures, is a topic of
great industrial interest. In particular, viscosity and the viscosity-pressure relation are …

Molecular dynamics simulation of the lubricant conformation changes and energy transfer of the confined thin lubricant film

D Liu, H Li, L Huo, K Wang, K Sun, J Wei… - Chemical Engineering …, 2023 - Elsevier
The lubrication system plays an important role in the reliability of moving links for spacecrafts
while lubrication failure has emerged as one of the challenges in develo** advanced …

[HTML][HTML] Transport coefficients of model lubricants up to 400 MPa from molecular dynamics

N Kondratyuk, D Lenev, V Pisarev - The Journal of Chemical Physics, 2020 - pubs.aip.org
In this paper, the predictive power of molecular dynamics methods is demonstrated for the
cases of model paraffinic and aromatic lubricant liquids at pressures up to 400 MPa. The …

Solid lubricants of combined graphene and iron nanoparticles for study of friction and stability

Le Van Sang, N Sugimura, K Khajeh, H Washizu - Langmuir, 2022 - ACS Publications
This study focuses on designing solid lubricant particles by combining graphene and iron
nanoparticles (namely, graphene-iron (GI) particles) and carrying out studies for behaviors …

Preferential adsorption in mixed electrolytes confined by charged amorphous silica

MF Döpke, J Lützenkirchen… - The Journal of …, 2019 - ACS Publications
Preferential ion adsorption in mixed electrolytes plays a crucial role in many practical
applications, such as ion sensing and separation and in colloid science. Using all-atom …

Molecular Simulations of Thermal Transport across Iron Oxide–Hydrocarbon Interfaces

F Carman, JP Ewen, F Bresme, B Wu… - ACS Applied Materials & …, 2024 - ACS Publications
The rational design of dielectric fluids for immersion cooling of batteries requires a molecular-
level understanding of the heat flow across the battery casing/dielectric fluid interface. Here …