Structural Properties of [N1888][TFSI] Ionic Liquid: A Small Angle Neutron Scattering and Polarizable Molecular Dynamics Study.

ABSTRACT: In this study, we investigate the quaternary ammonium-based ionic liquid (QAIL), methyltrioctylammonium bis(trifluoromethylsulfonyl)imide, [N₁₈₈₈][TFSI], utilizing small angle neutron scattering (SANS) measurements and polarizable molecular dynamics (MD) simulations to characterize the short- and long-range liquid structure. Scattering structure factors show signatures of three length scales in reciprocal space indicative of alternating polarity (k ∼ 0.44 Å^-1), charge (k ∼ 0.75 Å^-1), and neighboring or adjacent (k ∼ 1.46 Å^-1) domains. Excellent agreement between simulation and experimental scattering structure factors validates various simulation analyses that provide detailed atomistic characterization of the different lengt

SUBMITTER: Parmar SM 

PROVIDER: S-EPMC11571223 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature