MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies”

10.18453/rosdok_id00003537 Paschek, Dietmar Dietmar Paschek http://d-nb.info/gnd/1150303379 https://orcid.org/0000-0002-0342-324X University of Rostock, Institute of Chemistry Golub, Benjamin Benjamin Golub https://orcid.org/0000-0003-4374-909X University of Rostock, Institute of Chemistry Ludwig, Ralf Ralf Ludwig http://d-nb.info/gnd/136437524 https://orcid.org/0000-0002-8549-071X University of Rostock, Institute of Chemistry MD Simulation Data supporting the publication “Hydrogen Bond Redistribution Effects in Mixtures of Protic Ionic Liquids Sharing the Same Cation: Nonideal Mixing With Large Negative Mixing Enthalpies” University of Rostock 2019 540 Chemistry & allied sciences 2019 en http://purl.uni-rostock.de/rosdok/id00003537 urn:nbn:de:gbv:28-rosdok_id00003537-6 The following data set includes the force field and parameter files as well as start configurations which were used to run molecular dynamics simulations with Gromacs 5.0.6. of the mixture of [TEA][OTf] with [TEA][OMs]. Furthermore, the calculated excess enthalpies as well as densities, potential energies and fractions of hydrogen bonds between the TEA-cation and the OTf-anion or OMs-anion are given.