Molecular simulation of competing sorption of U(VI) on the surface of clay and mineral wastes

Abstract

In-situ uranium extraction technology, nuclear fuel processing, water purification require detailed study of sorption process of U(VI) and some compete coxisting ions onto clay and waste materials. The Monte-Carlo method used for modeling of the U(VI), Al(III), Fe(II)/Fe(III) sorption on the surface of the clay materials (vermiculite, kaolinite, illite, palygorskite, biotite, montmorillonite, nontronite) and mineral wastes (zincite, franklinite) which are capable to effective sorption of U(VI) on the mineral surfaces. The molecular modeling used different species (UO22+, UO2SO4, UO2(SO4)22−, AlSO4+, Al(SO4)2−, FeSO4−) in acidic sulfate solutions (Н2SO4, НSO4−, SO42−). Different sorption energy values indicate chemical nature of the adsorption process with predominant sorption of uranium ions (UO22+ and UO2(SO4)22−) compared with Fe/Al ion species.