Acidic properties of aqueous phosphoric acid solutions: A microscopic view

I. Harsányi, L. Pusztai, P. Jóvári, B. Beuneu

Research output: Contribution to journalArticle

Abstract

We report on new neutron and x-ray diffraction data on D 2O: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%.

Original languageEnglish
Article number454215
JournalJournal of Physics Condensed Matter
Volume25
Issue number45
DOIs
Publication statusPublished - Nov 13 2013

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phosphoric acid
Phosphoric acid
coordination number
Protons
protons
radial distribution
Acidity
acidity
Distribution functions
Monte Carlo method
Neutrons
x ray diffraction
Monte Carlo methods
Diffraction
distribution functions
neutrons
X rays
simulation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Acidic properties of aqueous phosphoric acid solutions : A microscopic view. / Harsányi, I.; Pusztai, L.; Jóvári, P.; Beuneu, B.

In: Journal of Physics Condensed Matter, Vol. 25, No. 45, 454215, 13.11.2013.

Research output: Contribution to journalArticle

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