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 2500 K.We report diffusion coefficients in a wide range of densities Cleansers from purely molecular fluid up to metallic atomic fluid phase.An analysis of contributions to Glider Loveseat 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.