Molecular Dynamics Simulations to Design Novel Solvents for Deep Desulfurization

摘要

For the last decade, deep eutectic solvents (DESs), novel solvents have attracted a lot of attention due to their favorable properties such as a low melting point, non-toxicity and low-cost. In this work, a combination of tetrabutylammo-nium chloride (TBAC), polyethylene glycol (PEG-200), and ferric chloride (FeCl_3) at a molar ratio of 4:1:0.05, a metallic based deep eutectic solvent is analyzed using molecular dynamics simulation. The analysis reveals the interactions between the components of DES, which might lead to the formation of the DES, i.e., strong depression in the melting point as compared to the individual component. Further, the solvent was also tested for fuel desulfurization using molecular simulations. For the analysis, n-octane was chosen as fuel with~2000 ppm of dibenzothiophene and the results suggest strong absorption of sulfur compounds by the DES.