Thermodynamic modeling of aqueous migration of chemical elements in irrigation water

Abstract

Research of migration forms in irrigation water of flooded fields contributes to understanding geochemical barrier formation and functioning. It can improve pollution and nutrification control in the soil-water-plant system since geochemical barriers promote concentrating chemical elements at different depths of a soil cross-section. The research aimed to simulate the aqueous migration of chemical elements and their precipitation in the flooded rice fields’ irrigation water to determine the potential of removing them from the solution at the sorption geochemical barrier. The samples of irrigation water were taken after harvesting in the Poyang Lake basin (China) and analyzed with a standard set of methods for natural water, including ICP-MS and ICP-AES. To assess the migration forms, the HCh software package was used. The thermodynamic values database was supplemented with free energies of formation of metal complexes with fulvic and humic acids for standard conditions. Modeling has shown that most of the considered chemical elements migrate in positively charging simple ions. The main agents of complexation with humic substances are Fe, Ca, and U. Kaolinite potentially precipitates from the irrigation water. Results show that sorption of positively charged simple ions and MoO42− on clay minerals should be under special attention.