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

Parmar, Shehan M.; Dean, William; Do, Changwoo; Browning, James F.; Klein, Jeffrey M.; Gurkan, Burcu E.; McDaniel, Jesse G.

doi:10.1021/acs.jpcb.4c06255

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

Journal Article · 04 November 2024 · Journal of Physical Chemistry. B

DOI: https://doi.org/10.1021/acs.jpcb.4c06255 · OSTI ID:2477479

^[1]; Dean, William ^[2];

^[3];

^[3]; Klein, Jeffrey M. ^[4];

^[2];

^[1]

Georgia Institute of Technology, Atlanta, GA (United States)
Case Western Reserve University, Cleveland, OH (United States)
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

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 shortand 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 length scale correlations. The first solvation shell structure is illustrated by obtaining radial, angular, dihedral, and combined distribution functions, where two dominant spatial motifs, N⁺···N^– and N⁺···O^–, compete for optimal packing around the polar head of the [N₁₈₈₈]⁺ cation. Intermediate and long-range structures are governed by the balance between local electroneutrality and octyl chain networking, respectively. By computing the charge-correlation structure factor, S_ZZ, and the spatial extent of the octyl chain network using graph theory, the bulk-phase structure of [N₁₈₈₈][TFSI] is characterized in terms of electrostatic screening and apolar domain formation length scales.

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Research Organization:: Case Western Reserve Univ., Cleveland, OH (United States); Case Western Reserve University, Cleveland, OH (United States); Georgia Institute of Technology, Atlanta, GA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: Air Force Office of Scientific Research (AFOSR); NERSC; USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0019409; SC0022158

OSTI ID:: 2477479

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 45 Vol. 128; ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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