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”

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.

本数据集涵盖用于借助格罗玛克斯5.0.6（Gromacs 5.0.6）开展[TEA][OTf]与[TEA][OMs]混合物分子动力学模拟的分子力场（force field）、参数文件及初始构型（start configurations）。此外，本数据集还提供了计算所得的过量焓、密度、势能，以及三乙胺阳离子（TEA-cation）分别与三氟甲磺酸根阴离子（OTf-anion）、甲磺酸根阴离子（OMs-anion）之间的氢键占比。