engleski

Insights from molecular dynamics simulations on static and dynamic properties of [C2MIM][NTf2] ionic liquids

Our model3 enables us to reproduce the experimentally observed X-ray reflectivity, surface tension and diffusion coefficients with reasonable accuracy. Structuring at both solid- liquid and vacuum-liquid interface are also verfiyed with new experimental data, namley the cis conformation of the anion at the solid- liquid intreface. Similarly, the cation tail is pointing towards the vacuum. We have adressed the influence of the model system size and delineated the importance of rigorous sampling.

ionic liquid ; nanoconfinement ; molecular dynamics simulations ; radial distributions ; interface-normal number density

Cluster of Excellence: EAM, Erlangen, Germany