Geopolymer is a kind of inorganic cementitious material, which is produced by geopolymerization of activator and aluminosilicate. It can be used for solidification of radionuclides. In this study, molecular dynamics simulation was applied to investigate that the adsorption and diffusion mechanism of radioactive nuclide cesium and chloride ions in the channel of geopolymer with different Si/Al ratios. The simulation results could be characterized by density distribution, radial distribution function (RDF), hydrogen bond, mean square displacement (MSD) and diffusion coefficient. Density distribu...
