The structure of a thin (4 nm) [bmim][Tf 2N] film on mica was studied by molecular dynamics simulations using an empirical force field. Interfacial layering at T=300 K and at T=350 K is investigated by determining the number- and charge-density profiles of [bmim][Tf 2N] as a function of distance from mica, and by computing the normal force F z opposing the penetration of the ionic liquid film by a spherical nanometric tip interacting with [bmim][Tf 2N] atoms by a short-range potential. The results show that layering is important but localised within ∼1 nm from the interface. The addition of a surface charge on mica, globally neutralised by an opposite charge on the [bmim][Tf 2N] side, gives rise to low-amplitude charge oscillations extending through the entire film. However, outside a narrow interfacial region, the resistance of the [bmim][Tf 2N] film to penetration by the mesoscopic tip is only marginally affected by the charge at the interface. The results obtained here for [bmim][Tf 2N]/mica are similar to those obtained using the same method for the [bmim][Tf 2N]/silica interface, and agree well with experimental force-distance profiles measured on the latter interface at ambient conditions.

Dragoni, D., Manini, N., Ballone, P. (2012). Interfacial Layering of a Room-Temperature Ionic Liquid Thin Film on Mica: A Computational Investigation. CHEMPHYSCHEM, 13(7), 1772-1780 [10.1002/cphc.201100947].

Interfacial Layering of a Room-Temperature Ionic Liquid Thin Film on Mica: A Computational Investigation

Dragoni, D
;
2012

Abstract

The structure of a thin (4 nm) [bmim][Tf 2N] film on mica was studied by molecular dynamics simulations using an empirical force field. Interfacial layering at T=300 K and at T=350 K is investigated by determining the number- and charge-density profiles of [bmim][Tf 2N] as a function of distance from mica, and by computing the normal force F z opposing the penetration of the ionic liquid film by a spherical nanometric tip interacting with [bmim][Tf 2N] atoms by a short-range potential. The results show that layering is important but localised within ∼1 nm from the interface. The addition of a surface charge on mica, globally neutralised by an opposite charge on the [bmim][Tf 2N] side, gives rise to low-amplitude charge oscillations extending through the entire film. However, outside a narrow interfacial region, the resistance of the [bmim][Tf 2N] film to penetration by the mesoscopic tip is only marginally affected by the charge at the interface. The results obtained here for [bmim][Tf 2N]/mica are similar to those obtained using the same method for the [bmim][Tf 2N]/silica interface, and agree well with experimental force-distance profiles measured on the latter interface at ambient conditions.
Articolo in rivista - Articolo scientifico
conformation analysis, ionic liquids, molecular dynamics, self‐assembly, surface analysis
English
2012
13
7
1772
1780
none
Dragoni, D., Manini, N., Ballone, P. (2012). Interfacial Layering of a Room-Temperature Ionic Liquid Thin Film on Mica: A Computational Investigation. CHEMPHYSCHEM, 13(7), 1772-1780 [10.1002/cphc.201100947].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/231116
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