Data · dataset · 2023
Supplementary material for 'Axial Diffusion in Liquid-Saturated Cylindrical Silica Pore Models'
Listed in DaRUS
This dataset contains simulation input files in GROMACS format accompanying the mentioned publication.
Description
Structure, topology, and simulation parameter files are provided for bulk phase simulations as well as for pore simulations with 14 different compounds. The pore simulations are divided into three steps, an energy-minimization, an NVT equilibration, and an NVT production simulation run.
For the bulk phase additional constant-pressure simulations are conducted. The provided structure files are for an already equilibrated system. Object files are supplied which can be used to load the generated pores into PoreMS for later alteration and analysis.
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Results of density and diffusion profiles of pore systems are provided in hdf5 format to be processed with the PoreAna python package.
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-3067 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-3067 ↗
DOI / persistent id · from darus uni stuttgart de
Catalogue records · 1
- Dataverse API darus.uni-stuttgart.de/api/datasets/:persistentId/?persistentId=doi%3A10.18419%2FDARU… ↗
metadata API · from darus uni stuttgart de
Topics
- Stated by source
- Chemistry · Computer and Information Science
- From keywords
- Chemistry · Life Sciences
- Inferred from text
- Macromolecular and materials chemistry 74% · Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-3067 | 12 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3403 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (74%) |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:computer-and-information-science | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:chemistry | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].local:field:life-sciences | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[method].local:method:simulation | enrichment · darus uni stuttgart de | keyword-concept-rules@1.0.0 | title+description (75%) |
| created_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| description | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /description |
| publication_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| title | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /name |
| updated_date | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | |
| version_label | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 |