Cation Hydrolysis Phenomenon in Aqueous Solution: Towards Understanding It by Computer Simulations

Temperature and pH driven association in uranyl aqueous solutions

“…An acidic case yields the U-H peaks higher than the neutral peak due to extra H + ions in the bulk, preventing the uranyl ligands from being hydrolyzed. A similar tendency to replace water molecules by OH − ions and to keep the number of the ligands unchanged was previously found in [13].…”

“…One can expect a hydrolysis effect in an alkaline solution stronger than in an acidic one. Some previous results for the computer modeling of the effect of pH on the cation hydrolysis of an uranyl ion UO 2+ 2 were presented in [13]. In this paper we continue the investigation of the formation of the ionic associates between uranyl ions.…”

“…The length of the production runs ranged from 7 to 10 ns. As before [10][11][12][13], we used the velocity Verlet algorithm with a time step 0.2 fs to integrate the classical equations of motion.…”

“…In our previous studies [9][10][11][12][13], water was treated within a slightly modified version of central force model CF1 [14,15]. It was found that with an increase of the cation-water interaction, some water molecules in the cation hydration shell lost some protons.…”

“…This effect was treated as the hydrolysis of water caused by a high valency of the cation. In [13,16], the CF1 model for water was also used for the investigation of the hydration structure of the uranyl ion UO 2+ 2 . It is found that the uranyl hydration shell has bipyramydal pentacoordinated structure with five ligands.…”