title: Acidic properties of aqueous phosphoric acid solutions: a microscopic view.
abstract: We report on new neutron and x-ray diffraction data on D2O:D3PO4 solutions at two concentrations, 1:1 and 3:1. The experimental datasets were modelled simultaneously by the reverse Monte Carlo (RMC) method. From the resulting models, partial radial distribution functions (prdf) and coordination numbers were obtained. The acidity was found to decrease with increasing D3PO4 concentration. The ratio of dissociated acidic protons was estimated by dedicated simulation runs using average coordination number constraints. It was found that in the saturated solution the ratio of dissociated protons cannot exceed 20%.
authors.affiliation: Centre for Energy Research, Hungarian Academy of Sciences, 1121 Budapest, Konkoly-Thege Miklós út 29-33, Hungary. Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, Hungarian Academy of Sciences, 1121 Budapest, Konkoly-Thege Miklós út 29-33, Hungary.
authors.forename: I
authors.initials: I
authors.lastname: Harsányi
authors.forename: L
authors.initials: L
authors.lastname: Pusztai
authors.forename: P
authors.initials: P
authors.lastname: Jóvári
authors.forename: B
authors.initials: B
authors.lastname: Beuneu