The development of more complex processes to achieve ultraclean fuels would benefit enormously from accurate atomistic computer models. In particular, ionic liquids are promising solvents for deep desulfurization, however rational design of contaminant selective solvents is difficult due to a limited understanding of microscopic nature of the solvation. To date, these models have been limited by the neglect of electron polarization within a molecule by its environment. We are developing a polarizable force field for petroleum chemistry based on the Drude model to address these limitations. As an initial test case, we have parameterized a polarizable model for hydrogen sulfide, which has improved electric properties over existing non-polarizable models. We will also discuss our strategy for developing a complete force field of all fuel components.

Toward a polarizable force field for modeling petroleum desulfurization

245th National Meeting (2013)

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