02169nas a2200181   4500008004100000022001400041245009400055210006900149260007100218300001400289490000800303520145500311100002701766700002401793700002401817700002301841856012301864       2014                        eng d  a1520-610600aStructure and dynamics of benzyl-NX3 (X = Me, Et) trifluoromethanesulfonate ionic liquids0 aStructure and dynamics of benzylNX3 X Me Et trifluoromethanesulf  a1155 16TH ST, NW, WASHINGTON, DC 20036 USAbAMER CHEMICAL SOCcFEB  a1831-18380 v1183 a<p>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 (psi &gt;= 90 degrees, d(H-Ph) &lt;= 4 angstrom, theta &lt; 50 degrees and d(C.Ph) &lt;= 4.3 angstrom) 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 similar to 3 times higher than BzTMA-TFA IL at 353 K and RH = 90%.</p>1 aSunda, Anurag, Prakash1 aDhavale, Vishal, M.1 aKurungot, Sreekumar1 aVenkatnathan, Arun  uhttps://library.ncl.res.in/content/structure-and-dynamics-benzyl-nx3-x-me-et-trifluoromethanesulfonate-ionic-liquids-0