Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

A many-body polarizable force field has been developed and validated for ionic liquids (ILs) containing 1-methyl-3-alkylimidazolium, 1-alkyl-2-methyl-3-alkylimidazolium, N-methyl-N-alkylpyrrolidinium, N-alkylpyridinium, N-alkyl-N-alkylpiperidinium, N-alkyl-N-alkylmorpholinium, tetraalkylammonium, tetraalkylphosphonium, N-methyl-N-oligoetherpyrrolidinium cations and BF(4)(-), CF(3)BF(3)(-), CH(3)BF(3)(-), CF(3)SO(3)(-), PF(6)(-), dicyanamide, tricyanomethanide, tetracyanoborate, bis(trifluoromethane sulfonyl)imide (Ntf(2)(-) or TFSI(-)), bis(fluorosulfonyl)imide (FSI(-)) and nitrate anions. Classical molecular dynamics (MD) simulations have been performed on 30 ionic liquids at 298, 333, and 393 K. The IL…