Journal of Physical Studies 7(4), 402–412 (2003)
DOI: https://doi.org/10.30970/jps.07.402

MOLECULAR DYNAMICS MODELING OF CATIONIC HYDROLYSIS EFFECTS

M. Yu. Druchok¹, T. M. Bryk¹, M. F. Holovko^{1,2}
¹Institute for Condensed Matter Physics, National Academy of Sciences of Ukraine,
1 Svientsitskii Str., 79011, Lviv, Ukraine
²Ivan Franko National University of Lviv, Department for Theoretical Physics,
12 Drahomanov Str., 79005, Lviv, Ukraine

The influence of the charge of cation has been studied with molecular dynamics simulations using the non-rigid CF1 model and ion-water pair potentials introduced in [М. F. Holovko, Yu. V. Kalyuzhnyi, M. Yu. Druchok, J. Phys. Stud. {\bf 4}, 100 (2000)]. It is shown that a strong ion-water electrostatic interaction leads to a stabilization of the octahedral geometry of the first hydration shell decreasing its size. An increase of cation valency makes the water molecules in a hydration shell stretch and even lose protons. This phenomenon is interpreted as a cationic hydrolysis. The effect of charge redistribution on the hydrolysis reaction products is investigated and hydration shell modification is noticed.

PACS number(s): 61.20.Ja, 31.15.Qg, 61.20.Qg