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 Phosphonium ionic liquids (ILs) are promising for lubricant applications as they can reduce friction and wear, as well as protect against corrosion and tribo-corrosion. Phosphonium ILs are also more chemically and thermally stable than other ILs. Importantly, some phosphonium ILs are biodegrable and have low toxicity. The mechanical properties of phosphonium ILs are tunable depending on the combination of cation and anion employed and changes in these properties affect the performance of phosphonium ILs as lubricants. To optimize phosphonium ILs for lubrication, a full understanding of the relationship between the chemistry/structure and material properties of phosphonium ILs is required. 
    In this work, classical and reactive molecular dynamics simulations were employed to study the tribological properties of phosphonium ILs with systematically varied sizes and types of ions. The investigated properties included density, viscosity, thermal conductivity, wetting, viscous friction, and corrosion. Trends for each property were found to be determined by the cation-anion combination. The origins of these trends was then analyzed using atomistic details available in the simulations. The results revealed direct correlations between tribological properties of phosphonium ILs and cation and anion chemistry, which can ultimately be used to guide the design of high performance phosphonium IL lubricants.


   Ting Liu is a Ph.D. candidate in Mechanical Engineering. He joined Prof. Ashlie Martini’s lab at fall of 2020 and has since been working under her supervision to study high performance biodegradable phosphonium IL lubricants. He is also interested in the field of tribology, rheology, fluid power and thermo-fluid science. He earned his bachelor’s and master’s degree in Petroleum Engineering from China University of Petroleum, Beijing.

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