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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.

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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