Data · dataset · 2019
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]
Listed in RosDok
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].
Description
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.
Links
Where it is published
- RosDok record rosdok.uni-rostock.de/resolve/id/rosdok_document_0000018946 ↗
landing page · from rosdok uni rostock de
- RosDok record purl.uni-rostock.de/rosdok/id00003537 ↗
landing page · from rosdok uni rostock de
- DOI doi.org/10.18453/rosdok_id00003537 ↗
DOI / persistent id · from rosdok uni rostock de
Catalogue records · 1
- OAI-PMH record rosdok.uni-rostock.de/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Aoai.… ↗
metadata API · from rosdok uni rostock de
Topics
- From keywords
- Chemistry · Earth & Environmental Science
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 8 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| RosDok | oai:oai.rosdok.uni-rostock.de:rosdok_document_0000018946 | 16 h ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · rosdok uni rostock de | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | /metadata/dc/description |
| license | source · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | /metadata/dc/rights |
| publication_date | source · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | |
| title | source · rosdok uni rostock de | connector:rosdok_uni_rostock_de@1.0.0 | /metadata/dc/title |