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]
Paschek, Dietmar
VerfasserIn
aut
Golub, Benjamin
VerfasserIn
aut
Ludwig, Ralf
1961-
VerfasserIn
aut
software, multimedia
Computerdaten
Forschungsdaten
gw
2019
monographic
XA-DE
Rostock
University of Rostock
publisher
2019
Rostock
Rostock University Library
distributor
eng
1 Online-Ressource
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>
Open Access
Namensnennung - Nicht kommerziell 4.0 International
Dietmar Paschek, Benjamin Golub, Ralf Ludwig
540
http://purl.uni-rostock.de/rosdok/id00003537
10.1039/D2CP01209J
Benjamin Golub. 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". Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig, Dietmar Paschek. Physical Chemistry Chemical Physics. 2022.
10.18453/rosdok_id00003537
1304805931
rda
DE-627
220311
1795358823
20251226T201437.0
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(Revision 1.174 20250328)
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