Jump to main content
Jump to site search

Issue 15, 2015
Previous Article Next Article

Modeling the structure and thermodynamics of ferrocenium-based ionic liquids

Author affiliations

Abstract

A new force-field for the description of ferrocenium-based ionic liquids is reported. The proposed model was validated by confronting Molecular Dynamics simulations results with available experimental data—enthalpy of fusion, crystalline structure and liquid density—for a series of 1-alkyl-2,3,4,5,6,7,8,9-octamethylferrocenium bis(trifluoromethylsulfonyl)imide ionic liquids, [CnFc][NTf2] (3 ≤ n ≤ 10). The model is able to reproduce the densities and enthalpies of fusion with deviations smaller than 2.6% and 4.8 kJ mol−1, respectively. The MD simulation trajectories were also used to compute relevant structural information for the different [CnFc][NTf2] ionic liquids. The results show that, unlike other ILs, the alkyl side chains present in the cations are able to interact directly with the ferrocenium core of other ions. Even the ferrocenium charged cores (with relatively mild charge densities) are able to form small contact aggregates. This causes the partial rupture of the polar network and precludes the formation of extended nano-segregated polar–nonpolar domains normally observed in other ionic liquids.

Graphical abstract: Modeling the structure and thermodynamics of ferrocenium-based ionic liquids

Back to tab navigation

Publication details

The article was received on 03 Feb 2015, accepted on 16 Mar 2015 and first published on 16 Mar 2015


Article type: Paper
DOI: 10.1039/C5CP00695C
Author version available: Download Author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2015,17, 10200-10208
  •   Request permissions

    Modeling the structure and thermodynamics of ferrocenium-based ionic liquids

    C. E. S. Bernardes, T. Mochida and José. N. Canongia Lopes, Phys. Chem. Chem. Phys., 2015, 17, 10200
    DOI: 10.1039/C5CP00695C

Search articles by author

Spotlight

Advertisements