jp5b11070_si_001.pdf (1.5 MB)
Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics
journal contribution
posted on 2016-02-05, 00:00 authored by Ctirad Červinka, Agilio
A. H. Pádua, Michal FulemThis
work presents a molecular dynamics simulation study concerning
the thermodynamic data of ionic liquids (ILs) including phase change
enthalpies, liquid phase densities, radial and spatial distribution
functions, and diffusive properties. Three homologous series of ILs
were selected for this study, namely, 1-alkyl-3-methylimidazolium
tetrafluoroborates, hexafluorophosphates, and 1,1,2,2-tetrafluoroethanesulfonates,
so that properties of 36 ILs are calculated in total. The trends of
calculated properties are compared to available experimental data
and thoroughly discussed in context of the homologous series. The
calculated trends of the vaporization enthalpies within the series
are supported by analyzing the structural properties of the ILs. An
excellent agreement of calculated structural properties (liquid phase
density) with the experimental counterparts is reached. The calculated
enthalpic properties are overestimated considerably; thus, further
development of the force fields for ILs is required.