MD trajectories of bulk water and of the water-vacuum interface
- Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
DOI10.24435/materialscloud:2019.0030/v1 (version v1, submitted on 01 June 2019)
How to cite this entry
Zhendong Guo, Francesco Ambrosio, Alfredo Pasquarello, MD trajectories of bulk water and of the water-vacuum interface, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0030/v1.
Description
This entry provides MD trajectories for bulk water and the water-vacuum interface generated with ab initio molecular dynamics using rVV10 density functional at the temperature of 350 K. In the rVV10 functional, the parameter b is set to 9.3.
Materials Cloud sections using this data
No Explore or Discover sections associated with this archive entry.
Files
| File name | Size | Description |
|---|---|---|
|
Bulk_H2O_n64_trajectory.zip
MD5MD5: f31c68762326ff42a6146b3827ba8280
|
79.4 MiB | The MD trajectory for bulk water lasting 10 ps. 64 water molecules are contained in a cubic simulation cell with a lattice parameter of 12.42 angstrom. |
|
README.txt
MD5MD5: 8b66f483c36ea34600a3465543ce8747
|
526 Bytes | Description of the file contents |
|
H2O-Vacuum_n128_trajectory.zip
MD5MD5: 0389c7e855fcec56d2e1a5b34bfb1704
|
985.8 MiB | The MD trajectory for the water-vacuum interface lasting 60 ps. 128 water molecules are contained in a orthorhombic supercell with lattice parameters of 12.42, 12.42 and 64.84 angstrom in the x, y, and z direction, respectively. The model includes a vacuum region of 40 angstrom. |
License
Files and data are licensed under the terms of the following license:
Creative Commons Attribution 4.0 International.
External references
Journal reference
F. Ambrosio, Z. Guo, A. Pasquarello, The Journal of Physical Chemistry Letters 9, 3212-3216 (2018).
doi:10.1021/acs.jpclett.8b00891
Keywords
MD trajectory
rVV10 functional
H2O
water-vacuum interface
Version history
01 June 2019 [This version]