Molecular dynamics study on the adsorption of radioactive ions by geopolymers

The construction of nuclear power plants necessitates careful consideration of the discharge and fixation of nuclear waste. Geopolymers are new cement-based materials (CBMs) with three-dimensional cage-like structures that enable effective nuclear waste fixation. In this work, the adsorption of radioactive caesium and strontium ions by sodium aluminosilicate hydrate (NASH) gel, the main component of geopolymers, was investigated using molecular dynamics simulations to obtain nanoscale insights into the ions’ interactions with the gel. The formation of strong ion–oxygen bonds allowed both ions to be effectively adsorbed on the NASH surface, but the adsorption ratio of strontium ions (17.2%) was slightly lower than that of caesium ions (21.0%). Because strontium ions are divalent, they can form stronger electrostatic interactions with water molecules and chloride ions, which hinders their approach to the interface. For the same reason, the diffusion coefficient of strontium ions in solution is lower than that of caesium ions. These results provide new insights into the nuclear waste fixation capacity of NASH gel and guidance for the design of new CBMs for radioactive waste disposal.