2005, Volume 8, Issue 15+16
Evaluation by Quantum-Chemical Methods of Radiolysis Stability for Macromolecular Structures
National Institute for Physics and Nuclear Engineering, Magurele, Romania
Thw behavior of macromolecular structures in ionizing fields was analyzed by cuanto chemical methods. In this study, the preliminary radiolytic effect was analized using a two-step radiolytic mechanism: a) ionization of molecule and spatial redistribution of atoms in order to reach a minimum value of energy, characteristic to the new quantum state; b) neutralization of molecule by capture of an electron and its rapid dissociation in free radicals. Chemical bond sustected to break are located in the distribution region of LUMO orbital and have minimal homolytic dissociation energies. Representative polymer structures (polyethylene, polypropylene, polystyrene, poly α and β polystyrene, polyisobuthylene, polytetrafluorethylene, polymethylsiloxanes) were analyzed.
Radiolysis, simulation, cuanto chemical, polymers.
Tag search Radiolysis simulation cuanto chemical polymers