We have calculated, by means of path integral Monte Carlo (PIMC) simulations, the microscopic structure factor of liquid para-hydrogen at T=515.7 K. The present simulation results are compared with a recent experimental determination of the structure factor at a similar thermodynamic state, as well as with a previous path integral centroid molecular dynamics (PICMD) simulation. The comparison is less than satisfactory. While the PICMD results are not consistent with the PIMC data, also the experimental results do not quantitatively agree with the present simulations and are not of the accuracy level attainable for other simple liquids.
Microscopic Structure Factor of Liquid Para-Hydrogen
Zoppi M;Celli M
2002
Abstract
We have calculated, by means of path integral Monte Carlo (PIMC) simulations, the microscopic structure factor of liquid para-hydrogen at T=515.7 K. The present simulation results are compared with a recent experimental determination of the structure factor at a similar thermodynamic state, as well as with a previous path integral centroid molecular dynamics (PICMD) simulation. The comparison is less than satisfactory. While the PICMD results are not consistent with the PIMC data, also the experimental results do not quantitatively agree with the present simulations and are not of the accuracy level attainable for other simple liquids.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
