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.

An apparatus for neutron diffraction experiments on corrosive liquids at high temperatures and high pressures is presented. The cell is constructed for temperatures up to 900 K and pressures up to 5000 bar and tested on molten zinc chloride at five different thermodynamic states at 723 K up to pressures of 4000 bar. The distinct terms and the total atom pair correlation functions of all five thermodynamic states are determined and their density dependences are discussed.

Investigation of structure of liquid 2,2,2 trifluoroethanol: Neutron diffraction, molecular dynamics, and ab initio quantum chemical study

The self-consistent integral equation method is applied to calculate the structure and the thermodynamic properties of supercritical argon considered in a recent neutron-scattering experiment by Pfleiderer et al. [J. Chem. Phys. 111, 2641 (1999)]. Two kinds of potentials, different in nature, are used for the calculations. One is an empirical standard potential and the other is founded upon ab initio quantum chemical calculations. The small discrepancies between the two approaches are discussed, and the results are compared to the recent measurements for structure and experimental thermodynamic properties as well.

High pressure neutron diffraction on fluid propane and a mixture of propane and methane High-pressure neutron diffraction on fluid carbon tetrafluoride and interpretation by reverse Monte Carlo simulations