Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.

0465356 - ÚCHP 2017 RIV US eng J - Journal Article
Nakajima, K. - Nakanishi, S. - Chval, Z. - Lísal, Martin - Kimura, K.
Surface Segregation in a Binary Mixture of Ionic Liquids: Comparison between High-Resolution RBS Measurements and Molecular Dynamics Simulations.
Journal of Chemical Physics. Roč. 145, č. 18 (2016), s. 184704. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA16-12291S
Institutional support: RVO:67985858
Keywords : rutherford backscattering spectroscopy * vapor interface * tensions
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.965, year: 2016

Surface structure of equimolar mixture of 1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonyl)
imide ([C2C1Im][Tf2N]) and 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2C1Im][BF4]) is studied using high-resolution Rutherford backscattering spectroscopy (HRBS) and molecular dynamics (MD) simulations. Both HRBS and MD simulations show enrichment of [Tf2N] in the first molecular layer although the degree of enrichment observed by HRBS is more pronounced than
that predicted by theMDsimulation. In the subsurface region, MD simulation shows a small depletion of [Tf2N] while HRBS shows a small enrichment here. This discrepancy is partially attributed to the artifact of the MD simulations. Since the number of each ion is fixed in a finite-size simulation box, surface enrichment of particular ion results in its artificial depletion in the subsurface region.
Permanent Link: http://hdl.handle.net/11104/0266708