Data · dataset · 2025
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Listed in DaRUS
Set of GROMACS molecular dynamics input scripts, Python helper tools, and workflow scripts for simulating salt precipitation under controlled supersaturation.
Description
The repository provides: Atomistic crystal slab configurations for NaCl, KCl, and Na2SO4; Non-equilibrium crystal growth via reservoir ion-exchange; Direct-coexistence solubility measurement inputs; WHAM/MBAR scripts for ion-adsorption free-energy calculations;
Links
Where it is published
- Dataverse dataset page darus.uni-stuttgart.de/dataset.xhtml?persistentId=doi%3A10.18419%2FDARUS-5540 ↗
landing page · from darus uni stuttgart de
- DOI doi.org/10.18419/darus-5540 ↗
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
- From keywords
- Chemistry · Life Sciences · Physics
- Inferred from text
- Physical chemistry 70%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| DaRUS | doi:10.18419/DARUS-5540 | 10 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| concepts[field].anzsrc:group:3406 | enrichment · darus uni stuttgart de | taxonomy-embedding@1.1.0 | title+keywords+description (70%) |
| concepts[field].dataverse_subject:chemistry | source · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| concepts[field].dataverse_subject:physics | 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[field].local:field:physics | mapping · darus uni stuttgart de | connector:darus_uni_stuttgart_de@1.0.0 | /subjects |
| 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 |