Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes

We used the COMPASS forcefield to perform molecular dynamics (MD) simulation of a mixture composed of three alkanes as the lubricant for the thin-film lubrication. The viscosity of the lubrication film in the non-working state, the final film thickness, and density distribution were investigated. Th...

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Main Authors:	Run Du, Anying Zhang, Zhihua Du, Xiaoyu Zhang
Format:	Article
Language:	English
Published:	MDPI AG 2020-08-01
Series:	Materials
Subjects:	thin film lubrication molecular dynamics density stratification mixture alkane
Online Access:	https://www.mdpi.com/1996-1944/13/17/3689

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record_format	Article
spelling	doaj-c555d1ed560e4cc387cea530b4bb55732020-11-25T03:51:43ZengMDPI AGMaterials1996-19442020-08-01133689368910.3390/ma13173689Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three AlkanesRun Du0Anying Zhang1Zhihua Du2Xiaoyu Zhang3School of Mechanical Engineering, Southwest Jiaotong University, Chengdu 610031, ChinaSchool of Mechanical Engineering, Southwest Jiaotong University, Chengdu 610031, ChinaSchool of Mechanical Engineering, Southwest Jiaotong University, Chengdu 610031, ChinaSchool of Mechanical Engineering, Southwest Jiaotong University, Chengdu 610031, ChinaWe used the COMPASS forcefield to perform molecular dynamics (MD) simulation of a mixture composed of three alkanes as the lubricant for the thin-film lubrication. The viscosity of the lubrication film in the non-working state, the final film thickness, and density distribution were investigated. The results reveal that the viscosity error among different initial film thicknesses in the non-working state is within 5%, which confirms the applicability of the model and the forcefield. The viscosity decreases oscillating as temperature increases. Whatever the initial film thickness is, the film thickness change rate with respect to pressure load is almost the same. When pressure increases, the density peaks increase. As the initial film thickness increases, the normalized thicknesses of adsorption and ordered layers decrease. In nanoscale, the density predicted by the MD simulation is higher than the prediction of the Tait equation, even if the adsorption layers is excluded.https://www.mdpi.com/1996-1944/13/17/3689thin film lubricationmolecular dynamicsdensity stratificationmixturealkane
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Run Du Anying Zhang Zhihua Du Xiaoyu Zhang
spellingShingle	Run Du Anying Zhang Zhihua Du Xiaoyu Zhang Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes Materials thin film lubrication molecular dynamics density stratification mixture alkane
author_facet	Run Du Anying Zhang Zhihua Du Xiaoyu Zhang
author_sort	Run Du
title	Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes
title_short	Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes
title_full	Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes
title_fullStr	Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes
title_full_unstemmed	Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes
title_sort	molecular dynamics simulation on thin-film lubrication of a mixture of three alkanes
publisher	MDPI AG
series	Materials
issn	1996-1944
publishDate	2020-08-01
description	We used the COMPASS forcefield to perform molecular dynamics (MD) simulation of a mixture composed of three alkanes as the lubricant for the thin-film lubrication. The viscosity of the lubrication film in the non-working state, the final film thickness, and density distribution were investigated. The results reveal that the viscosity error among different initial film thicknesses in the non-working state is within 5%, which confirms the applicability of the model and the forcefield. The viscosity decreases oscillating as temperature increases. Whatever the initial film thickness is, the film thickness change rate with respect to pressure load is almost the same. When pressure increases, the density peaks increase. As the initial film thickness increases, the normalized thicknesses of adsorption and ordered layers decrease. In nanoscale, the density predicted by the MD simulation is higher than the prediction of the Tait equation, even if the adsorption layers is excluded.
topic	thin film lubrication molecular dynamics density stratification mixture alkane
url	https://www.mdpi.com/1996-1944/13/17/3689
work_keys_str_mv	AT rundu moleculardynamicssimulationonthinfilmlubricationofamixtureofthreealkanes AT anyingzhang moleculardynamicssimulationonthinfilmlubricationofamixtureofthreealkanes AT zhihuadu moleculardynamicssimulationonthinfilmlubricationofamixtureofthreealkanes AT xiaoyuzhang moleculardynamicssimulationonthinfilmlubricationofamixtureofthreealkanes
_version_	1724485997574488064

Molecular Dynamics Simulation on Thin-Film Lubrication of a Mixture of Three Alkanes

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