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”
收藏DataCite Commons2022-09-04 更新2024-07-13 收录
下载链接：
https://rosdok.uni-rostock.de/resolve/id/rosdok_document_0000018946
下载链接
链接失效反馈官方服务：
资源简介：
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.
提供机构：
University of Rostock
创建时间：
2022-05-12
