{"title":"Calculating High-Pressure PAO4 Viscosity with Equilibrium Molecular Dynamics Simulations","authors":"Lars B. Kruse, Kerstin Falk, Michael Moseler","doi":"10.1007/s11249-024-01835-7","DOIUrl":null,"url":null,"abstract":"<div><p>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 relevant for application. Molecular dynamics simulations can be used to calculate viscosity, but the necessary computational effort imposes practical limits for high viscosities. In this study, the viscosity of PAO4 oil was extracted from equilibrium molecular dynamics simulations as a function of pressure and temperature reaching viscosities up to 20 Pas. Three calculation methods based on different microscopic expressions for the viscosity were used. The methods exhibit considerably different performance with respect to preciseness and computational efficiency. The highest viscosities were found to be calculated most efficiently via the Stokes–Einstein relation, by computing the diffusion coefficient from the velocity correlation function. This offers a new, more effective route to push viscosity calculations in equilibrium molecular dynamics simulations to higher pressure systems.</p><h3>Graphical Abstract</h3>\n<div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":806,"journal":{"name":"Tribology Letters","volume":"72 2","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2024-03-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s11249-024-01835-7.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Tribology Letters","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s11249-024-01835-7","RegionNum":3,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"ENGINEERING, CHEMICAL","Score":null,"Total":0}
引用次数: 0
Abstract
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 relevant for application. Molecular dynamics simulations can be used to calculate viscosity, but the necessary computational effort imposes practical limits for high viscosities. In this study, the viscosity of PAO4 oil was extracted from equilibrium molecular dynamics simulations as a function of pressure and temperature reaching viscosities up to 20 Pas. Three calculation methods based on different microscopic expressions for the viscosity were used. The methods exhibit considerably different performance with respect to preciseness and computational efficiency. The highest viscosities were found to be calculated most efficiently via the Stokes–Einstein relation, by computing the diffusion coefficient from the velocity correlation function. This offers a new, more effective route to push viscosity calculations in equilibrium molecular dynamics simulations to higher pressure systems.
期刊介绍：
Tribology Letters is devoted to the development of the science of tribology and its applications, particularly focusing on publishing high-quality papers at the forefront of tribological science and that address the fundamentals of friction, lubrication, wear, or adhesion. The journal facilitates communication and exchange of seminal ideas among thousands of practitioners who are engaged worldwide in the pursuit of tribology-based science and technology.
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