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Updated: Jul 4, 2026

In Situ High Pressure Hydrogen Tribological Testing of Common Polymer Materials Used in the Hydrogen Delivery Infrastructure
Published on: March 31, 2018
Stable liquid hydrogen at high pressure by a novel Ab initio molecular-dynamics calculation
Claudio Attaccalite1, Sandro Sorella
1Institute for Electronics, Microelectronics, and Nanotechnology, 59652 Villeneuve d'Ascq, Cedex, France.
Abstract:
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: (i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, (ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of hydrogen is given, supporting the stability of the liquid phase at approximately 300 GPa and approximately 400 K.
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