Origin Of Molecular Oxygen Formation In Irradiated Borosilicate Glasses Studied By Molecular Dynamcs Simulation

Formation of molecular oxygen was observed in borosilicate glasses irradiated with energetic ions and electrons, which has significant effects on mechanical properties of glasses and evaluation of High Level nuclear Waste (HLW) immobilisation. Though O2 was considered from the broken of X-O-Na (X is Si or B) in borosilicate glass, what was X species remained unclear. To find out the original source of molecular oxygen O2 in irradiated borosilicate glasses, several oxygen atoms were artificial randomly removed from the pristine glasses by molecular dynamics simulation (MD).