Microscopic Structure and Intermolecular Potential in Liquid Deuterium

Zoppi, M.; Bafile, Ubaldo; Guarini, Eleonora; Barocchi, F.; Magli, R.; Neumann, Martin

doi:10.1103/physrevlett.75.1779

Cited by 53 publications

(60 citation statements)

References 18 publications

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“…It describes the center of mass structure factor of liquid deuterium using the hard-sphere diameter σ HS and agrees well with experimental data 34 in the low-q region.…”

Section: Rotational Statessupporting

confidence: 71%

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Scattering cross sections of liquid deuterium for ultracold neutrons: Experimental results and a calculation model

et al. 2015

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We present scattering cross sections σscatt of ultracold neutrons (UCN) in liquid deuterium at T = 20.6 K, as recently measured by means of a transmission experiment. The indispensable thorough raw data treatment procedure is explained. A calculation model for coherent and incoherent scattering in liquid deuterium in the hydrodynamic limit based on appropriate physical concepts is provided and shown to fit the data well. The applicability of the incoherent approximation for UCN scattering in liquid deuterium was tested and found to deliver acceptable results.

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“…It describes the center of mass structure factor of liquid deuterium using the hard-sphere diameter σ HS and agrees well with experimental data 34 in the low-q region.…”

Section: Rotational Statessupporting

confidence: 71%

“…The accuracy of the equation above can be checked by inserting T = 20 K and S(q→0) = 0.063 from Zoppi 34 . c s (q→0) = 1090 m/s compares excellently to c s = 1060 m/s at the same temperature 30 .…”

Section: Appendix A: Cross Sectionsmentioning

confidence: 99%

Scattering cross sections of liquid deuterium for ultracold neutrons: Experimental results and a calculation model

et al. 2015

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“…8͒. From this, the authors conclude that both the experiment and the calculation are flawed, while the authors own PIMC results are deemed to be reliable, on the basis of earlier results obtained for liquid deuterium 11 and hydrogen. 9 The quantity to compare concerning data from computer simulations is the g(r) pair distribution function rather than S͑Q͒ since these are quantities actually calculated while the latter may be subjected to significant truncation effects.…”

Section: ͑2͒mentioning

confidence: 76%

“…11͒ for a thermodynamic state close to that explored for p-H 2 shows a S(Q) with maxima at about 2.13 Å Ϫ 1 and a height of about 2.2. 11 This corresponds to a liquid having a density about 15% higher than that of liquid p-H 2 , and therefore constitutes an intermediate case between the real liquid p-H 2 and its classical analog.…”

Section: ͑2͒mentioning

confidence: 99%

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Microscopic structure factor of liquid parahydrogen: Monte Carlo and molecular dynamics simulations

et al. 2002

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We present a comparison of results on the microscopic structure of liquid parahydrogen as calculated by path-integral Monte Carlo and path-integral-centroid-molecular-dynamics simulations. The radial distribution functions calculated using both approaches are found to be in good agreement. The disagreement between published estimates for the static structure factor are found to arise from different approximations followed for the Fourier transform of heavily truncated data. A comparison of the structure of the real liquid with that of a classical analog is also made and shows that the latter would freeze at the experimental liquid density. Liquid parahydrogen is therefore stabilized by the action of large quantum effects. DOI: 10.1103/PhysRevB.66.212202 PACS number͑s͒: 67.20.ϩk, 61.12.Ϫq, 61.20.Ja The continued interest on the properties of liquid hydrogen stems from different reasons. First, it is known to be one of the dominant constituents of the giant planets 1 where it is found in various states of aggregation stretching over a vast range of densities and temperatures. Second, laboratory efforts to cross the insulator→metal transition resulting in the production of metallic hydrogen continue apace 2 and finally, apart from its use as a cryogenic liquid or as a fuel element in spacecraft technology, the material still constitutes a promising energy source since it is environmentally safe and has a high caloric content.The fundamental difficulties in dealing with this liquid arise from the light masses of its constituent particles and the relatively low temperatures where the liquid exists under its saturated vapor pressure. This makes quantum effects prominent and its first manifestation is the appearance of a discrete spectrum of transitions between molecular rotational levels. The quantum nature of such motions imposes some symmetry constraints to the total molecular wave function. This means that the rotational states and the nuclear spin states of the two protons forming the H 2 molecule are not independent. Coupling of nuclear spin states (Iϭ0 for a molecule having antiparallel proton spins and Iϭ1 for parallel spin states͒ leads to two distinguishable species, para-H 2 (p-H 2 ) and ortho-H 2 (o-H 2 ), respectively. This results in special characteristics of the interaction potential between H 2 molecules. Such constraints imply that p-H 2 molecules interact with its neighbors through an isotropic potential since the total wave function, and therefore the electronic charge distribution, will have spherical symmetry, whereas o-H 2 shows a strong angular dependence of such interactions due to the action of a finite electric quadrupole moment.The liquid structure function of p-H 2 as quantified by the g(r) radial distribution function is now beginning to be understood mostly by recourse to computer simulations where the quantum degrees of freedom are explicitly taken into consideration. A preliminary report on results from pathintegral-centroid-molecular-dynamics ͑PICMD͒ Simulations ͑Ref. 3͒ has shown ...

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Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium

Sesé

2016

Advances in Chemical Physics

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Microscopic Structure and Intermolecular Potential in Liquid Deuterium

Cited by 53 publications

References 18 publications

Scattering cross sections of liquid deuterium for ultracold neutrons: Experimental results and a calculation model

Scattering cross sections of liquid deuterium for ultracold neutrons: Experimental results and a calculation model

Microscopic structure factor of liquid parahydrogen: Monte Carlo and molecular dynamics simulations

Path Integrals and Effective Potentials in the Study of Monatomic Fluids at Equilibrium

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