Dataset and model

• The dataset for training or testing the DP model is uploaded to AIS Square and Zenodo.
• The compressed DP model is uploaded to AIS Square and Zenodo.
• In the INCAR file, the charge of H₃O⁺ or OH⁻ is controlled by the NELECT keyword, which sets the number of electrons. All bulk subsystems in the DP datasets are neutral because of a homogeneous background charge. As shown in VASP Wiki, if the number of electrons is not compatible with the number derived from the valence and the number of atoms a homogeneous background charge is assumed. If the number of ions specified in the POSCAR file is 0 and NELECT=n, then the energy of a homogeneous electron gas is calculated.

Packages Used

• vasp_v5.4.4; deepmd-kit_v2.1.5; dpgen_v0.11.0; lammps_v20220623.1

Paper

Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water. J. Am. Chem. Soc.

@article{Zhang_JAmChemSoc_2024_v146_p19537,
  title        = {{Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water}},
  author       = {Pengchao Zhang and Changsheng Chen and Muye Feng and Chao Sun and Xuefei Xu},
  year         = 2024,
  journal      = {J. Am. Chem. Soc.},
  volume       = 146,
  number       = 28,
  pages        = {19537--19546},
  doi          = {10.1021/jacs.4c06641},
}