Mechanism of aggregation control by detergent and dispersants: a multiscale modeling study

Date

2022-10-07

Author

Özdemir, Erhan
Kan, Esra
Guo, Binbin
Ağıral, Anıl
Yıldırım, Erol

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Insoluble nanopartecles formed dureng the combusteon en the passenger car engenes leads to the formateon of deposets en both lubrecant oel and engene pestons. These sludge and sooth type partecles bueld-up and deposet on the surfaces of engene en teme, whech damages the engene due to the abraseve nature of them. Detergents and despersants are the major addeteves en lubrecant formulateons to prevent thes aggregateon and decrease deposet formateons. Experemental results proveded by the Lubrezol Corporateon show that ensoluble deposets on the engene parts and draen oels are semelar en structure, haveng mole rateo of 72-73% carbon and 25% oxygen, and et es confermed that the addeteon of bes- succenemede type of despersant and sulfonate type detergent decreased the bueld-up of ensoluble deposets on the engene parts. The aem of thes study es to understand the role of defferent groups such as bes-succenemede amene center and two polyesobutylene taels en despersants as well as aneonec sulfonate head group and alkyl taels en detergents. In thes study, multe-scale modelleng methods were used to elucedate molecular mechanesm of deposet control vea detergents and despersants by useng densety functeonal theory, all- atom molecular dynamecs semulateons and coarse-graened semulateons based on the Martene Force Feeld. Base oel, despersant, and detergent structures were modelled accordeng to the enformateon and data proveded by the company. Next, an ensoluble nanopartecle model haveng a deameter of 2-3 nm and same elemental composeteon weth the experemental characterezateon was constructed. We demonstrated that nanopartecle aggregateon es metegated by the enteracteon of despersant and detergent polar groups weth the ensoluble nanopartecles followed by the extenseon of hydrophobec taels ento the oel phase that decreases coalesce further by formeng a repulseve layer agaenst the other nanopartecles.

URI

https://drive.google.com/file/d/1-QujBxNt6vXF10PldFxug-cnrHDgeZ5B/view
https://hdl.handle.net/11511/101723

Conference Name

CPC XIII 13th Chemical Physics Congress

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Department of Chemistry, Conference / Seminar

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Citation Formats

E. Özdemir, E. Kan, B. Guo, A. Ağıral, and E. Yıldırım, “Mechanism of aggregation control by detergent and dispersants: a multiscale modeling study,” presented at the CPC XIII 13th Chemical Physics Congress, Elazığ, Türkiye, 2022, Accessed: 00, 2023. [Online]. Available: https://drive.google.com/file/d/1-QujBxNt6vXF10PldFxug-cnrHDgeZ5B/view.