The structure of liquid and supercritical deuterium fluoride from neutron scattering using high-pressure techniques

Abstract

We present neutron diffraction data for deuterium fluoride at two liquid and four supercritical states in the temperature range of 300–473 K and for pressures up to 320 bar, spanning a factor of 4 in sample density. The intra- and intermolecular parts of the measured structure factors were separated and conclusions about the temperature and density dependence of the intra- and intermolecular structure are deduced. © 2000 American Institute of Physics.

Ab initio Molecular Dynamics Simulation of Hydrogen Fluoride at Several Thermodynamic States

“…Our results based on the method of Car and Parrinello show a good agreement between theory and experiment also at these higher temperatures and pressures and allow us to gain a deeper insight into liquid HF behavior, confirming and substantiating the predictions of Pfleiderer et al 10 …”

“…From this indication a reduced probability for the formation of hydrogen bonds can be inferred. 10 Having established the reliability of our model, we can now examine the origin of the G(r) structures in greater detail. In fact, in contrast to experiment, we can easily obtain the three atomic pair correlation functions.…”

Ab initio molecular dynamics simulation of hydrogen fluoride at several thermodynamic states

“…A comparison between the G(r) obtained by the present simulations and recently published data from neutron scattering 10 for the three thermodynamic states investigated here is shown in Fig. 1.…”

“…It was only in 1985 that Deraman et al were able to perform a neutron scattering experiment at ambient conditions. Very recently, this study has been extended to a broad range of thermodynamical states by Pfleiderer et al 10 who also performed neutron diffraction experiments.…”

“…The total radial distribution function G(r), which is measured in neutron diffraction experiments, is given by the linear combination of the individual pair correlation functions, 10 G͑r ͒ϭ0.4966g HF ϩ0.2104g FF ϩ0.2930g HH .…”