Thermodynamic Properties of Selected Homologous Series of Ionic Liquids Calculated Using Molecular Dynamics Ctirad Červinka Agilio A. H. Pádua Michal Fulem 10.1021/acs.jpcb.5b11070.s001 https://acs.figshare.com/articles/journal_contribution/Thermodynamic_Properties_of_Selected_Homologous_Series_of_Ionic_Liquids_Calculated_Using_Molecular_Dynamics/2307355 This 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. 2016-02-05 00:00:00 distribution functions Molecular DynamicsThis work series Ionic Liquids phase density enthalpic properties force fields phase densities diffusive properties dynamics simulation study 36 ILs vaporization enthalpies phase change enthalpies Selected Homologous Series Thermodynamic Properties