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Dec 2, 2025
Agrawal, Adyant; Gravelle, Simon; Holm, Christian; Schlaich, Alexander, 2025, "Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation", https://doi.org/10.18419/DARUS-5540, DaRUS, V1
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... |
Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Jupyter Notebook - 4.7 KB -
MD5: 068466e6f69a03f50dc8809e0ac970a2
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Jupyter Notebook - 3.2 KB -
MD5: 809348a297ce7b611436704468e9c901
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Python Source Code - 2.0 KB -
MD5: 06350e0184f08326381aaffdce0270fa
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Shell Script - 282 B -
MD5: e10d322e342a42d7f327afc133858dbe
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Shell Script - 490 B -
MD5: 3f0a9cead0564ebd631392a0d0d21f65
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Shell Script - 410 B -
MD5: c7aa42d8c779525513e5ca04a7632320
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Jupyter Notebook - 7.3 KB -
MD5: 3d65c7a1f555c550e7dc5343c9779c6f
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Shell Script - 362 B -
MD5: 1c5094c2ddcb34c29b22bbabc4afcc79
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Dec 2, 2025 -
Input files and workflow scripts for molecular simulations of salt crystal growth under supersaturation
Jupyter Notebook - 1.7 KB -
MD5: f825f46147629ada15014e4ef1beaaf5
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