Abstract
The surface structure of the quaternary ammonium based ionic liquid, tributylmethylammonium bis(trifluoromethanesulfonyl)amide ([TBMA][C1C1N]), has been studied using molecular dynamics simulation. The atomic number density profiles reveal that the ionic multilayering structure is formed at the surface with a layer thickness of the ionic diameter (∼10 Å). At the surface of the ionic liquid, TBMA+ and C1C1N− are oriented with the butyl chains of TBMA+ and the CF3 group of C1C1N− protruding out of the ionic liquid phase, respectively. However, all the three butyl chains are rarely pointed to the vacuum simultaneously. C1C1N− tends to point the CF3 group to the vacuum more strongly than TBMA+ does the butyl chains. The C2 conformation of C1C1N− is more stable than the C1 conformation even in the first ionic layer on average, as in the bulk. However, in the outmost part of the first ionic layer, the stability of C1 exceeds that of C2.
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