Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure

Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure

Blog Article

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 Puzzle 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 Desktop Vaporizers 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.