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Miranda Caudle Thesis.pdf (2.17 MB)

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Molecular Modeling of Ionic Liquids for Potential Applications in the Desulfurization of Diesel Fuel

Caudle, Miranda
http://rave.ohiolink.edu/etdc/view?acc_num=miami1543863786081448

Abstract Details

2018, Master of Science, Miami University, Chemical, Paper and Biomedical Engineering.
The sulfur compounds in diesel fuel produce harmful environmental pollutants during combustion. Hydrodesulfurization (HDS) is the most common technique to reduce the sulfur content of diesel fuel but cannot effectively remove the aromatic sulfur compounds to produce ultra-low-sulfur diesel. Ionic liquids (ILs) show potential as alternative solvents for extractive desulfurization to be implemented after a conventional HDS process, but the mechanism is not well understood. This work focuses on using a combination of free energy calculations and detailed structural analysis to better understand the molecular-level interactions between dibenzothiophene and seven common imidazolium-based ILs. The free energy calculations suggest that the ILs interact differently with thiophene and dibenzothiophene. No specific interactions were observed between the anion and dibenzothiophene; varying the anion showed no remarkable differences in the observed interactions. It was determined that interactions between dibenzothiophene and the cation were more significant; pi-pi stacking between the imidazole ring and thiophene ring plus electrostatic interactions between the alkyl chain and benzene rings were observed. The primary goal of this work was to use molecular dynamic simulations to complement current experimental research to find a suitable IL for potential desulfurization applications.
Andrew Paluch (Advisor)
Catherine Almquist (Committee Member)
Justin Saul (Committee Member)
48 p.
Chemical Engineering; Chemistry; Molecular Chemistry; Molecular Physics
ionic liquids; ILs; desulfurization; diesel fuel; molecular modeling; molecular dynamic simulations

Recommended Citations

Citations

  • Caudle, M. (2018). Molecular Modeling of Ionic Liquids for Potential Applications in the Desulfurization of Diesel Fuel [Master's thesis, Miami University]. OhioLINK Electronic Theses and Dissertations Center. http://rave.ohiolink.edu/etdc/view?acc_num=miami1543863786081448

    APA Style (7th edition)

  • Caudle, Miranda. Molecular Modeling of Ionic Liquids for Potential Applications in the Desulfurization of Diesel Fuel. 2018. Miami University, Master's thesis. OhioLINK Electronic Theses and Dissertations Center, http://rave.ohiolink.edu/etdc/view?acc_num=miami1543863786081448.

    MLA Style (8th edition)

  • Caudle, Miranda. "Molecular Modeling of Ionic Liquids for Potential Applications in the Desulfurization of Diesel Fuel." Master's thesis, Miami University, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=miami1543863786081448

    Chicago Manual of Style (17th edition)

miami1543863786081448
396
© 2018, all rights reserved.
This open access ETD is published by Miami University and OhioLINK.