Molecular dynamics simulations and experimental investigation of viscosity of CuO-oil nanolubricant at different temperatures and volume fractions of nanoparticles

IF 2.7 4区 生物学 Q2 BIOCHEMICAL RESEARCH METHODS
Mohamad Bashiri , Mohammad Hassan Shojaeefard , Ali Qasemian
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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.

Abstract Image

不同温度和纳米颗粒体积分数下氧化铜-油纳米润滑剂粘度的分子动力学模拟和实验研究
纳米润滑剂的粘度对压降、泵送功率和传热都有影响,因此在各行各业中发挥着至关重要的作用。本研究的目的是使用粘度计实验测量 CH-CuO 纳米润滑剂(基础油)的粘度,并使用平衡分子动力学(MD)模拟确定其粘度。此外,还研究了在不同纳米 CuO 颗粒浓度(0%、0.25%、0.5% 和 0.75%)和不同温度(300 K、313 K、323 K 和 373 K)下,纳米 CuO 颗粒体积分数和温度对粘度的影响。模拟结果与实验结果一致,表明基础油和氧化铜基础油纳米润滑剂的粘度随着温度的升高而降低。此外,增加纳米粒子的浓度可提高纳米润滑剂的粘度,但在高温下增加纳米粒子浓度的效果并不显著。例如,在 373 K 下添加 0.5% 和 0.75% 的纳米氧化铜颗粒后,基础油的粘度分别增加了 1.2% 和 1.5%。根据我们的研究,目前还没有研究通过分子动力学模拟计算纳米润滑剂(CH(基础油)- CuO)的粘度及其影响因素,并将其结果与实验方法进行比较。这些研究成果对于在各行各业(如内燃机行业或其他使用润滑油的行业)中使用纳米润滑油具有实际意义,因为纳米润滑油是传热中的一个关键参数。
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来源期刊
Journal of molecular graphics & modelling
Journal of molecular graphics & modelling 生物-计算机:跨学科应用
CiteScore
5.50
自引率
6.90%
发文量
216
审稿时长
35 days
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.
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