Molecular Dynamics Simulations of Solid/Gas Deuterium Interface

Call for User Proposal ORNL CNMS (Center for Nanophase and Materials Science)


Dynamics of hydrogen and deuterium change during a phase transition from solid to gas and it is presently not well understood. The behavior of hydrogen and its isotopes is very complex at such extreme conditions, despite their atomistic simplicity. Only in recent years more accurate ab initio models have elucidated some of the most relevant properties of solid hydrogen [1].We plan to set up a numerical model of the growth of solid molecular deuterium (D2) for high speed pipegun pellet injector. Numerous experiments are in progress at Oak Ridge Laboratory, also involving collaboration with ENEA, where it is crucial to understand the behavior of deuterium at low temperatures and low pressures.

Responsabile ENEA: DTE-ICT
Referente DTE-ICT: Francesco Buonocore

Inizio: 1.8.2019
Fine: 31.7-2020