Molecular Dynamic Study Of D-Polystyrene And T-polystyrene

There are two parts in this paper, Part one includes the calculations of equilibrium geometry structure, vibrational frequencies, IR intensity and bond energy of styrene, D-styrene and T-styrene, the effect of temperature and pressure on the thermodynamics parameter-entropy with the method of ab inition at the level of HF/6-31G*, MP2/6-31G* and BLYP/6-31*.The results show that the calculated results are in good agreement with the experiment result. Part two includes the experiments that using argon ions bombardments, high energy electronic irradiation and laser photodissociation study the micro-structure change of polystyrene material, especially of the high energy electronic irradiation means. By testing and comparing the FTIR spectra before and after the high energy electronic irradiation, we find out that the structure of polystyrene have changed through bond breaking.