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

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]

Publication date: Jun 01, 2019

How to cite this record

Zhendong Guo, Francesco Ambrosio, Alfredo Pasquarello, MD trajectories of bulk water and of the water-vacuum interface, Materials Cloud Archive 2019.0030/v1 (2019), doi: 10.24435/materialscloud:2019.0030/v1.


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 record.


File name Size Description
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.
526 Bytes Description of the file contents
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.


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

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


MD trajectory rVV10 functional H2O water-vacuum interface

Version history:

2019.0030/v1 (version v1) [This version] Jun 01, 2019 DOI10.24435/materialscloud:2019.0030/v1