Sorption modeling for some divalent metals ions on zirconium oxyhydrate fragments

Sorption properties of zirconium oxyhydrate were studied by experimental and computer methods. Monte-Carlo method and following optimization ab initio were used for computer modeling. At that modeling was carried out for sorption complexes of zirconium oxyhydrate fragments with Ca2+, Mn2+, Ni2+, Cu2+ ions. Bond orders according to Mulliken in complexes were calculated. Experimentally sorp-tive capacity was determined for gels produced by slow hydrolysis of zirconium oxychloride solution. Sorption values correlated with the sum of sorbate and gel sorption centers bond orders. It was shown that linear relationship existed between given values. Therefore, the bond order may be used for determination of metal sorption by zirconium oxyhydrates gels.