Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation

DOI

Set of GROMACS molecular dynamics input scripts, Python helper tools, and workflow scripts for simulating salt precipitation under controlled supersaturation. 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;

More information can be found in the readme.md.

Identifier
DOI https://doi.org/10.18419/DARUS-5540
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/DARUS-5540
Provenance
Creator Agrawal, Adyant ORCID logo; Gravelle, Simon ORCID logo; Holm, Christian (ORCID: 0000-0003-2739-310X); Schlaich, Alexander (ORCID: 0000-0002-4250-363X)
Publisher DaRUS
Contributor Agrawal, Adyant; LH2_RDM
Publication Year 2025
Funding Reference DFG 327154368 - SFB 1313
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Agrawal, Adyant (University of Stuttgart); LH2_RDM (University of Stuttgart)
Representation
Resource Type Dataset
Format application/x-ipynb+json; text/x-python; application/x-sh; application/octet-stream; application/vnd.shana.informed.formtemplate; text/markdown
Size 4835; 3266; 2041; 282; 490; 410; 7501; 362; 1723; 1275; 3912; 994; 3135; 14639; 5173; 44159; 88259; 18059; 3017; 2972; 2861; 2873; 3510; 2404; 649; 852; 1556; 12973; 940; 3503
Version 1.0
Discipline Chemistry; Natural Sciences; Physics