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Dietmar Paschek     Benjamin Golub     Ralf Ludwig

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” : [research data]

University of Rostock, 2019

Abstract: 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.

data publication   free access