Unraveling Tribochemistry and Self-Lubrication Mechanism of Polytetrafluoroethylene by Reactive Coarse-Grained Molecular Dynamics Simulations

Q Xu, X Tang, J Zhang, Y Hu, T Ma - ACS Applied Materials & …, 2023 - ACS Publications
Lubrication of polymeric materials generally involves processes of atomic-scale chemical
bond forming/breaking at the interface and mesoscale chain reorientation, disentanglement …

Molecular dynamics study on tip-based nanomachining: A review

Z Li, Y Yan, J Wang, Y Geng - Nanoscale Research Letters, 2020 - Springer
Tip-based nanomachining (TBN) approaches has proven to be a powerful and feasible
technique for fabrication of microstructures. The molecular dynamics (MD) simulation has …

Development of a new mechano-chemical model in boundary lubrication

A Ghanbarzadeh, M Wilson, A Morina, D Dowson… - Tribology …, 2016 - Elsevier
A newly developed tribochemical model based on thermodynamics of interfaces and
kinetics of tribochemical reactions is implemented in a contact mechanics simulation and the …

The disentanglement and shear properties of amorphous polyethylene during friction: Insights from molecular dynamics simulations

T Zheng, S Wang, L Zhou, X Li, H Zhang - Applied Surface Science, 2022 - Elsevier
This work is designed to provide new insights into the friction process on the amorphous
polyethylene substrate by means of classical molecular dynamics (MD) simulations. Both the …

Determination of plastic properties of surface modification layer of metallic materials from scratch tests

J Zhang, Y Li, X Zheng, G Wang, M Zhao - Engineering Failure Analysis, 2022 - Elsevier
A new test method was proposed to extract plastic parameters, ie, yield stress and strain
hardening index, and interfacial coefficient of friction of metallic materials via scratch tests …

Molecular dynamics simulation of microscopic friction mechanisms of amorphous polyethylene

S Zhan, H Xu, H Duan, L Pan, D Jia, J Tu, L Liu, J Li - Soft Matter, 2019 - pubs.rsc.org
Determining the nature of the microscopic mechanism of tribological properties by
experimental methods for a polymer material surface/interface in the sliding friction process …

Modeling nano-metric manufacturing processes with molecular dynamics method: a review

NE Karkalos, AP Markopoulos - Current Nanoscience, 2017 - ingentaconnect.com
Background: During the last few decades, increasing interest has arisen in the field of nano-
machining simulations. Due to the inability of other numerical techniques to properly …

Optimization of scratch resistance and mechanical properties in wollastonite‐reinforced polypropylene copolymers

H Sobhani, MM Khorasani - Polymers for Advanced …, 2016 - Wiley Online Library
The aim of this research was to establish a balance between scratch resistance and scratch
damage visibility in the wollastonite‐filled heterophasic polypropylene copolymers. The …

Nanolevel friction behavior of carbon nanotube/epoxy nanocomposite coating under the effect of different temperature using molecular dynamics simulation

Y Zhang, T Bai - Computational Materials Science, 2025 - Elsevier
The relationship between energy loss in the friction process and tribological performance is
not clear. It is of great significance to use molecular dynamics simulation to investigate the …

Mechanical behavior of linear amorphous polymers: Comparison between molecular dynamics and finite-element simulations

M Solar, H Meyer, C Gauthier, C Fond… - Physical Review E …, 2012 - APS
This paper studies the rheology of weakly entangled polymer melts and films in the glassy
domain and near the rubbery domain using two different methods: molecular dynamics (MD) …