MD trajectories of bulk water and of the water-vacuum interface

Authors: Zhendong Guo1*, Francesco Ambrosio1, Alfredo Pasquarello1*

  1. Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • Corresponding authors emails: zhendong.guo@epfl.ch, alfredo.pasquarello@epfl.ch

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]