Published April 30, 2026
| Version v1
Dataset
Open
Why Seeding Works When Nucleation Barriers Vanish
Description
This dataset contains all molecular dynamics simulations, input files, trajectories, and analysis scripts supporting the study "Why Seeding Works When Nucleation Barriers Vanish." The data comprise coarse-grained simulations of zeolite crystallization (AFI'/CHA and SOD/CHA systems), along with comparative simulations of ice nucleation on graphene. It includes seeded and non-seeded configurations across growth- and nucleation-limited regimes, temperature ramp studies, and bulk crystallization analyses. Associated files provide force field parameters, initial configurations, trajectory outputs, thermodynamic logs, and a Jupyter notebook for modeling solid-state coarsening dynamics. The dataset is organized into system-specific directories with detailed READ.me files describing simulation conditions, resampling procedures, and file relationships, enabling full reproducibility of all results reported in the manuscript.
Files
crystal_coarsening.ipynb
Files
(47.7 GB)
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Additional details
Identifiers
Dates
- Created
-
2024-11-23
- Created
-
2026-04-06
Additional information
- Contact Email
- valeria.molinero@utah.edu
- Funding
- The United States Department of Energy (DOE) DE-SC0023213
Legacy
- Date created
- 2024-11-23 to 2026-04-06
- Creators' ORCID
- 0000-0002-2296-3428 , 0000-0002-8577-4675 , 0009-0003-2604-2647 , 0009-0000-3910-653X , 0000-0002-4746-879X , 0000-0002-9708-396X
- Subject
- Molecular Dynamics , Zeolite , Crystallization , Zeolite Seeding , Simulation Data