Journal
CONDENSED MATTER PHYSICS
Volume 23, Issue 2, Pages -Publisher
INST CONDENSED MATTER PHYSICS NATL ACAD SCIENCES UKRAINE
DOI: 10.5488/CMP.23.23607
Keywords
molecular-atomic fluid transition; hydrogen fluid; velocity autocorrelation functions; ab initio molecular dynamics
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Funding
- CNRS PISC-NASU project Ab initio simulations of structural and dynamic features of complex and molecular fluids of geophysical interest
- Agence Nationale de la Recherche (ANR) France
- PRACE Project [2016143296]
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Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics simulations at the temperature 2500 K. We report diffusion coefficients in a wide range of densities from purely molecular fluid up to metallic atomic fluid phase. An analysis of contributions to the velocity autocorrelation functions from the motion of molecular centers-of-mass, rotational and intramolecular vibrational modes is performed, and a crossover in the vibrational density of intramolecular modes across the transition is discussed.
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