Hydrodesulfurization (HDS) is a catalytic process that removes most sulfur compounds, even though is the most common and effective process to remove sulfur from oil, is not suitable for the removal of aromatic sulfur compounds and has to be performed at high pressure and temperature. Failure to remove sulfur during this process results in the formation of sulfur oxides, an important source of air pollution emanating from automotive vehicle emissions.<br/>Ionic liquids (IL) are a promising class of solvents with a wide-ranging ability to interact with polar and non-polar compounds that present unique physicochemical properties such as low vapor pressure and are considered as solvents in a variety of extraction processes. The liquid extraction of sulfur compounds with IL can be achieved at ambient pressure and temperatures, at lower energy costs and has been considered as an alternative to replace or complement HDS processes.<br/>Ab initio molecular dynamics (AIMD) includes explicit quantum mechanical treatment of electrons and describe phenomena that are difficult to capture with force field-(FF) based approaches including polarization, charge transfer and hydrogen bonding. AIMD calculations and structural analyses, including average NCI index radial, and combined distribution functions were obtained to elucidate the key molecular interactions of thiophene in [C4mim] based ILs with anions [BF4], [Cl], [Br] and [CH3COO]. In addition, AIMD allows us to calculate the distortion of the molecular dipole of thiophene from its gas-phase value within the solvent phase; The polarization correction for the free energy of solvation developed by Jorge et al. takes into account the solvent high-frequency dielectric constant, the solute molecular polarizability and dipole moments in gas and condensed phases, to estimate the contribution of polarization to chemical potential neglected by non-polarizable FF.

Ab-initio molecular dynamics of thiophene in ionic liquids

ACS Spring Meeting 2021

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