New evidences about conformational equilibrium in ammonium-TFSI ionic liquids: the X-Ray scattering patterns of TMHA- and TMPA-TFSI interpreted with molecular dynamics simulations
The X-Ray scattering patterns of the two ionic liquids, N-trimethyl-N-propylammonium bis(trifluoromethanesulfonyl)imide (TMPA-TFSI) and N-trimethyl-N-hexylammonium bis(trifluoromethanesulfonyl)imide (TMHA-TFSI), sharing a common anion and differing in the length of the alkyl chain of the cation, were measured at room temperature. Molecular dynamics calculations supported the interpretation of the data. The two force field models, GAFF and DLPOLY 4, were adopted to simulate the scattering patterns.