Home
Resources
Publications
Structure and Dynamics of benzyl-NX3 (X = Me, Et) Trifluoromethanesulfonate Ionic Liquids

Structure and Dynamics of benzyl-NX3 (X = Me, Et) Trifluoromethanesulfonate Ionic Liquids

Anurag Prakash Sunda, Vishal M Dhavale, Sreekumar Kurungot, Arun Venkatnathan

J Phys Chem B. 2014 Feb 20;118(7):1831-8.

PMID: 24476130

Abstract:

Ammonium-based benzyl-NX3 (X = methyl, ethyl) trifluoromethanesulfonate (TFA) ionic liquids (ILs) are low cost, nontoxic, thermally stable ion-conducting electrolytes in fuel cells and batteries. In the present study, we have characterized the structure and dynamics of these ILs using molecular dynamics (MD) simulations and ionic conductivity using electro-chemical impedance spectroscopy (EIS) at varying temperature and relative humidity (RH). Results from MD simulations predict that cation-cation and cation-anion interactions are stronger in benzyltrimethylammonium (BzTMA) compared to benzyltriethylammonium (BzTEA) that diminish with increase in RH. Further, the BzTMA cations show both C-H/Ph (center of mass of phenyl ring) and cation-Ph interactions whereas BzTEA cations show only strong cation-Ph interactions. The C-H/Ph interactions (ψ ≥ 90°, d(H-Ph) ≤ 4 Å, θ < 50° and d(C-Ph) ≤ 4.3 Å) in BzTMA cations increase with RH and are highest at RH = 90%. The cumulative impact of electrostatic, cation/Ph, and C-H/Ph interactions results in lower conductivity of BzTMA-TFA IL compared to BzTEA-TFA IL. The EIS measurements show that the trends in ionic conductivity of ILs at RH = 30 and 90% are qualitatively similar to the Nernst-Einstein conductivity from MD simulations. The ionic conductivity of BzTEA-TFA IL is ~3 times higher than BzTMA-TFA IL at 353 K and RH = 90%.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP425752	Ethyl trifluoromethanesulfonate		425-75-2	Price

As a specialist in analytical chemical Products, Alfa Chemistry offers consumers a wealth of raw materials and a full range of technologies and services.

QUICK LINKS

HEADQUARTERS

Tel:

Fax:

Email: