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 …

Comparison of force fields for the prediction of thermophysical properties of long linear and branched alkanes

S Schmitt, F Fleckenstein, H Hasse… - The Journal of Physical …, 2023 - ACS Publications
The prediction of thermophysical properties at extreme conditions is an important application
of molecular simulations. The quality of these predictions primarily depends on the quality of …

GPU-accelerated molecular dynamics: State-of-art software performance and porting from Nvidia CUDA to AMD HIP

N Kondratyuk, V Nikolskiy, D Pavlov… - … Journal of High …, 2021 - journals.sagepub.com
Classical molecular dynamics (MD) calculations represent a significant part of the utilization
time of high-performance computing systems. As usual, the efficiency of such calculations is …

Theoretical and computational approaches to predicting the viscosity of liquids

ND Kondratyuk, VV Pisarev - Uspekhi Fizicheskikh Nauk, 2023 - ufn.ru
Predictive models for the shear viscosity of liquids and gases along with exact equations of
state are of great practical importance for hydrodynamic modeling of processes occurring in …

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 …

[HTML][HTML] Towards predicting liquid fuel physicochemical properties using molecular dynamics guided machine learning models

RSM Freitas, ÁPF Lima, C Chen, FA Rochinha, D Mira… - Fuel, 2022 - Elsevier
Accurate determination of fuel properties of complex mixtures over a wide range of pressure
and temperature conditions is essential to utilizing alternative fuels. The present work aims …

Predicting shear viscosity of 1, 1-diphenylethane at high pressures by molecular dynamics methods

ND Kondratyuk, VV Pisarev - Fluid Phase Equilibria, 2021 - Elsevier
In this paper, we use the molecular dynamics methods to predict the pressure-viscosity
dependencies of model lubricant 1, 1-diphenylethane up to 800 MPa along three isotherms …

Calculating high-pressure PAO4 viscosity with equilibrium molecular dynamics simulations

LB Kruse, K Falk, M Moseler - Tribology Letters, 2024 - Springer
The development of optimized lubricants is hindered by missing knowledge of fluid
properties, in particular the viscosity, in the range of extreme pressures and temperatures …

Viscosity evolution of water glycol in deep-sea environment at high pressure and low temperature

X Dingcheng, D Yipan, W Zhenyao, L Tianhao… - Journal of Molecular …, 2023 - Elsevier
Using water glycol as a working medium is an important development direction for deep sea
hydraulic drives, its viscosity is an important parameter for hydrodynamic lubrication and …

Impact of ad hoc post-processing parameters on the lubricant viscosity calculated with equilibrium molecular dynamics simulations

G Toraman, T Verstraelen, D Fauconnier - Lubricants, 2023 - mdpi.com
Viscosity is a crucial property of liquid lubricants, and it is theoretically a well-defined
quantity in molecular dynamics (MD) simulations. However, no standardized protocol has …