Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles
Mohamad Bashiri , Mohammad Hassan Shojaeefard , Ali Qasemian
{"title":"Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles","authors":"Mohamad Bashiri , Mohammad Hassan Shojaeefard , Ali Qasemian","doi":"10.1016/j.jmgm.2024.108750","DOIUrl":null,"url":null,"abstract":"<div><p>Nanolubricant viscosity plays a crucial role in various industries due to its impact on pressure drop, pumping power, and heat transfer. The purpose of this research is to measure the viscosity of a (base oil) C<sub>30</sub>H<sub>62</sub>–CuO nano-lubricant experimentally using a viscometer and determine its viscosity using the equilibrium molecular dynamics (MD) simulation. In addition, the impacts of nano CuO particle volume fraction and temperature on the viscosity were investigated within different concentrations of nano CuO particles (0%, 0.25%, 0.5%, and 0.75%) and variable temperatures (300 K, 313 K, 323 K, and 373 K). The simulation results agreed with experimental results and depicted that the viscosity of base oil and nano lubricant of CuO-base oil decreased with increasing temperature. Additionally, increasing the concentration of nanoparticles increased the viscosity of the nano lubricant, but the effect of increasing the concentration of nanoparticles at high temperatures was not significant. For instance, the viscosity of the base oil increased by 1.2% and 1.5% after adding 0.5% and 0.75% copper oxide nanoparticles at 373 K. Based on our research; no study has been done to calculate the viscosity of nanolubricant (C<sub>30</sub>H<sub>62</sub> (base oil) - CuO) and its influencing factors by molecular dynamics simulation and compare its results with experimental methods. The research findings have practical implications for using nano lubricants in various industries, such as the internal combustion engine industry or other industries that use lubricants, and it is a critical parameter in heat transfer.</p></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":null,"pages":null},"PeriodicalIF":2.7000,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of molecular graphics & modelling","FirstCategoryId":"99","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S1093326324000500","RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}
引用次数: 0
Abstract
Nanolubricant viscosity plays a crucial role in various industries due to its impact on pressure drop, pumping power, and heat transfer. The purpose of this research is to measure the viscosity of a (base oil) C30H62–CuO nano-lubricant experimentally using a viscometer and determine its viscosity using the equilibrium molecular dynamics (MD) simulation. In addition, the impacts of nano CuO particle volume fraction and temperature on the viscosity were investigated within different concentrations of nano CuO particles (0%, 0.25%, 0.5%, and 0.75%) and variable temperatures (300 K, 313 K, 323 K, and 373 K). The simulation results agreed with experimental results and depicted that the viscosity of base oil and nano lubricant of CuO-base oil decreased with increasing temperature. Additionally, increasing the concentration of nanoparticles increased the viscosity of the nano lubricant, but the effect of increasing the concentration of nanoparticles at high temperatures was not significant. For instance, the viscosity of the base oil increased by 1.2% and 1.5% after adding 0.5% and 0.75% copper oxide nanoparticles at 373 K. Based on our research; no study has been done to calculate the viscosity of nanolubricant (C30H62 (base oil) - CuO) and its influencing factors by molecular dynamics simulation and compare its results with experimental methods. The research findings have practical implications for using nano lubricants in various industries, such as the internal combustion engine industry or other industries that use lubricants, and it is a critical parameter in heat transfer.
期刊介绍:
The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.
As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.