Molecular dynamics simulation data: mW and MLmW water models freezing on a hydrophilic substrate with negative pressure.

This dataset contains the data supporting Figures 1-5 in the paper by Rosky et al., "Molecular simulations reveal that heterogeneous ice nucleation occurs at higher temperatures in water under capillary tension", submitted to Atmospheric Chemistry and Physics in February 2023.

Input files for reproducing the simulations in LAMMPS (https://www.lammps.org) are included.


File Tree:

├── Capillaries
│   ├── data.capillary_18A_240K
│   ├── data.capillary_24A_240K
│   ├── data.capillary_30A_240K
│   ├── Freezing_Temp_Data.xlsx
│   ├── in.capillary_cooling
│   └── MLC_e.sw
├── MLmW
│   ├── data.ML_substrate_1atm_240K
│   ├── data.ML_substrate_m1000atm_245K
│   ├── data.ML_substrate_m500atm_240K
│   ├── Freezing_Temp_Data.xlsx
│   ├── in.heterogeneous_cooling
│   └── MLC_e.sw
├── mW
│   ├── data.mW_graphite_1atm
│   ├── data.mW_graphite_m1000atm
│   ├── data.mW_graphite_m500atm
│   ├── Freezing_Temp_Data.xlsx
│   ├── in.heterogeneous_cooling
│   └── mWC.sw
├── Nucleation_Rate_Data.xlsx





Contact information:
Elise Rosky
Department of Physics, Michigan Technological University, Houghton, MI, USA
emrosky@mtu.edu

Funding from NSF grant AGS-2019649.

[1] LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales, A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, S. J. Plimpton, Comp Phys Comm, 271 (2022) 10817.