| title: |
| 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] |
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| contributing persons: |
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| 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.
[English] |
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| document type: |
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| institution: |
| Faculty of Mathematics and Natural Sciences |
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| language: |
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| subject class (DDC): |
| 540 Chemistry & allied sciences |
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publication /
production: |
Rostock
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Rostock: University of Rostock
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2019
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| statement of responsibility: |
| Dietmar Paschek, Benjamin Golub, Ralf Ludwig |
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| identifiers: |
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| references: |
Forschungsdaten zu:
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.
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| access condition: |
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| license/rights statement: |
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| RosDok id: |
rosdok_document_0000018946 |
| created / modified: |
10.03.2022 / 08.08.2023
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| metadata license: |
The metadata of this document was dedicated to the public domain
(CC0 1.0 Universal Public Domain Dedication). |
access
