Neutron scattering experiments on aqueous sodium chloride solutions and heavy water. Comparison to molecular dynamics and X-ray results

A neutron diffraction study has been carried out on pure water and sodium chloride aqueous solutions ranging from 0.5 to 3 m under ambient conditions. The present contribution extends our earlier study by means of X-ray scattering and molecular dynamics simulations. The recorded data are analyzed to yield the total structure factor and the pair correlation function of each system. It was shown that the D–D and O–D intramolecular distances remain independent on concentration. Whereas, the degree of hydrogen bonding in solutions decreases in comparison with that of pure water. To describe the local order of solutions, simulated results using a rigid SPC water model are used to propose a model of intermolecular arrangement. Good agreement is found between computed structure factors and experimental ones.