Ionic liquids (IL) are “designer” solvents that are usually composed of a low symmetry organic cation and a weakly coordinating inorganic or organic anion. The cation of interest is 1-alkyl-3-methylimidazolium [RMIM] (R = E for ethyl, B for butyl, etc.), which is popular for its hydrogen bonding ability that can potentially enhance rates and stabilize substrates in multiple organic reactions without the presence of an additional catalyst. Ionic liquid parameters have been developed and tested using our non-polarizable OPLS-2009IL force field as the foundation. Molecular dynamics simulations using GROMACS were carried out for multiple combinations of [RMIM] and anions, i.e., acetate, tetrachloroaluminate, tetrafluoroborate, benzoate, bromide, chloride, dicyanamide, formate, methylsulfate, nitrate, hexafluorophosphate, propionate, thiocyanate, tricyanomethanide, perchlorate, triflate, and bistriflimide. Computed densities, heats of vaporization, viscosities, diffusion coefficients, and other relevant solvent data compared favorably to experiment. To mimic polarization and charge transfer effects, a scaled charge model of each IL ion pair was also investigated.

OPLS-AA force field parameters for ionic liquid molecular dynamic simulations

254th National Meeting (2017)

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