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Volume 12
Issue 11
10.3390/pr12112407
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Review

The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review

by
Kang Zhou
1,2,
Xinhao Che
3,
Chaoliang Wei
4,
Zhongping Tang
2,
Hai Yu
2,
Dong Wang
4,
Jianxin Wang
3 and
Lei Zhang
3,*
1
State Key Laboratory of Fluid Power and Mechatronic Systems, School of Mechanical Engineering, Zhejiang University, Hangzhou 310027, China
2
PetroChina Lanzhou Lubricating Oil R&D Institute, Lanzhou 730060, China
3
Institute of Chemical Process Systems Engineering, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China
4
PetroChina Dalian Lubricating Oil R&D Institute, Dalian 116024, China
*
Author to whom correspondence should be addressed.
Processes 2024, 12(11), 2407; https://doi.org/10.3390/pr12112407
Submission received: 16 September 2024 / Revised: 28 October 2024 / Accepted: 30 October 2024 / Published: 31 October 2024
(This article belongs to the Special Issue Advances in Process Systems Engineering: Selected Papers from China PSE Annual Meeting)
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Abstract

Lubricating oils play a crucial role in modern industrial production, mechanical manufacturing, aerospace, and other fields. This paper provides a review and summary of the entire workflow for molecular simulations of lubricating oils, from molecular modeling, especially the molecular representation of base oils, to simulation calculation methods and result analysis. The application prospects and values of the relevant simulation techniques are discussed in detail. The simulation methods, force fields, and software involved in the modeling and simulation process are also introduced, aiming to provide guidance and insights for more rigorous, rational, and accurate lubricant molecular simulations, so as to accelerate the modification and development of new high-quality lubricants.
Keywords: lubricating base oil; additive; molecular modeling; molecular simulation; molecular design lubricating base oil; additive; molecular modeling; molecular simulation; molecular design

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MDPI and ACS Style

Zhou, K.; Che, X.; Wei, C.; Tang, Z.; Yu, H.; Wang, D.; Wang, J.; Zhang, L. The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review. Processes 2024, 12, 2407. https://doi.org/10.3390/pr12112407

AMA Style

Zhou K, Che X, Wei C, Tang Z, Yu H, Wang D, Wang J, Zhang L. The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review. Processes. 2024; 12(11):2407. https://doi.org/10.3390/pr12112407

Chicago/Turabian Style

Zhou, Kang, Xinhao Che, Chaoliang Wei, Zhongping Tang, Hai Yu, Dong Wang, Jianxin Wang, and Lei Zhang. 2024. "The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review" Processes 12, no. 11: 2407. https://doi.org/10.3390/pr12112407

APA Style

Zhou, K., Che, X., Wei, C., Tang, Z., Yu, H., Wang, D., Wang, J., & Zhang, L. (2024). The Molecular Modeling, Simulation, and Design of Base Oils and Additives in Lubricating Oils: A Review. Processes, 12(11), 2407. https://doi.org/10.3390/pr12112407

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