We present an exponential mode analysis of the dynamical processes determining the time behavior of the Kubo velocity autocorrelation function (KVAF) of fluid para-H2, as obtained by ring polymer molecular dynamics simulations at various fluid densities. The mechanisms contributing to the decay of the KVAF are thoroughly characterized at a slightly supercritical temperature, in a density interval ranging from the critical point to the fluid-solid transition. We show that the quantum nature of the system does not influence the specific phenomena and decay channels through which a loss in velocity correlation takes place, since these are the same as found in classical fluids. Similarly, a dynamical crossover is observed with increasing density, signaling the onset of a transverse-like dynamics like in classical systems. We also investigate the effect of density on the processes contributing to the most relevant property of a quantum fluid, namely, the large values of the total and zero-point kinetic energy arising through the Heisenberg uncertainty principle.

Density dependence of the dynamical processes governing the velocity autocorrelation function of a quantum fluid

Stefano Bellissima;Daniele Colognesi;Ubaldo Bafile
2019

Abstract

We present an exponential mode analysis of the dynamical processes determining the time behavior of the Kubo velocity autocorrelation function (KVAF) of fluid para-H2, as obtained by ring polymer molecular dynamics simulations at various fluid densities. The mechanisms contributing to the decay of the KVAF are thoroughly characterized at a slightly supercritical temperature, in a density interval ranging from the critical point to the fluid-solid transition. We show that the quantum nature of the system does not influence the specific phenomena and decay channels through which a loss in velocity correlation takes place, since these are the same as found in classical fluids. Similarly, a dynamical crossover is observed with increasing density, signaling the onset of a transverse-like dynamics like in classical systems. We also investigate the effect of density on the processes contributing to the most relevant property of a quantum fluid, namely, the large values of the total and zero-point kinetic energy arising through the Heisenberg uncertainty principle.
2019
Istituto di Fisica Applicata - IFAC
Qunatum fluid; Molecular dynamics; Kinetic energy; hydrogen
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/362322
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