Influence of tribology on global energy consumption, costs and emissions

K Holmberg, A Erdemir - Friction, 2017 - Springer
Calculations of the impact of friction and wear on energy consumption, economic
expenditure, and CO 2 emissions are presented on a global scale. This impact study covers …

Advances in nonequilibrium molecular dynamics simulations of lubricants and additives

JP Ewen, DM Heyes, D Dini - Friction, 2018 - Springer
Nonequilibrium molecular dynamics (NEMD) simulations have provided unique insights into
the nanoscale behaviour of lubricants under shear. This review discusses the early history of …

Toughness and strength of nanocrystalline graphene

A Shekhawat, RO Ritchie - Nature communications, 2016 - nature.com
Pristine monocrystalline graphene is claimed to be the strongest material known with
remarkable mechanical and electrical properties. However, graphene made with scalable …

Nonlinear shear rheology of entangled polymer rings

D Parisi, S Costanzo, Y Jeong, J Ahn, T Chang… - …, 2021 - ACS Publications
Steady-state shear viscosity η (γ̇) of unconcatenated ring polymer melts as a function of the
shear rate γ̇ is studied by a combination of experiments, simulations, and theory …

[HTML][HTML] A perspective on the microscopic pressure (stress) tensor: History, current understanding, and future challenges

K Shi, ER Smith, EE Santiso… - The Journal of Chemical …, 2023 - pubs.aip.org
The pressure tensor (equivalent to the negative stress tensor) at both microscopic and
macroscopic levels is fundamental to many aspects of engineering and science, including …

Microscopic dynamics and viscoelasticity of vitrimers

A Perego, D Lazarenko, M Cloitre, F Khabaz - Macromolecules, 2022 - ACS Publications
We implement a hybrid molecular dynamics/Monte Carlo simulation to study the microscopic
dynamics and the macroscopic rheology of vitrimers with a fast bond exchange rate. We …

Molecular dynamics simulation on vegetable oil modified model asphalt

K Sonibare, G Rucker, L Zhang - Construction and Building Materials, 2021 - Elsevier
Vegetable oil is a common waste in the food and hospitality industries. It has been proposed
as a modifier for asphalt to improve its performance on road pavement. In order to …

Molecular dynamics modeling and simulation of bituminous binder chemical aging due to variation of oxidation level and saturate-aromatic-resin-asphaltene fraction

F Fallah, F Khabaz, YR Kim, SR Kommidi… - Fuel, 2019 - Elsevier
Bituminous binder's chemical aging process leads to significant changes in its mechanical
and rheological properties. The two main outcomes of chemical aging are the oxidation of …

Topological linking drives anomalous thickening of ring polymers in weak extensional flows

TC O'Connor, T Ge, M Rubinstein, GS Grest - Physical review letters, 2020 - APS
Molecular dynamics simulations confirm recent extensional flow experiments showing ring
polymer melts exhibit strong extension-rate thickening of the viscosity at Weissenberg …

[HTML][HTML] Revisiting the Stokes-Einstein relation without a hydrodynamic diameter

L Costigliola, DM Heyes, TB Schrøder… - The Journal of chemical …, 2019 - pubs.aip.org
We present diffusion coefficient and shear viscosity data for the Lennard-Jones fluid along
nine isochores above the critical density, each involving a temperature variation of roughly …