materialscloud:2019.0030/v1
Published June 1, 2019 | Version v1
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MD trajectories of bulk water and of the water-vacuum interface

Creators

  • 1. Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

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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.

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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