TY  - COMP
AU  - Paschek, Dietmar
AU  - Golub, Benjamin
AU  - Ludwig, Ralf
PY  - 2019
DA  - 2019//
TI  - 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]
CY  - Rostock
AB  - 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.<eng>
UR  - http://purl.uni-rostock.de/rosdok/id00003537
UR  - https://doi.org/10.18453/rosdok_id00003537
DO  - 10.18453/rosdok_id00003537
LA  - English
N1  - Dietmar Paschek, Benjamin Golub, Ralf Ludwig
ID  - 1795358823
ER  -