| 초록 |
Conformational populations, characteristic ratio, and local dynamic properties of polyisobutylene(PIB) melts and various single phantom chains have been studied using molecular (and Brownian) dynamics simulation with an explicit atom force field at several temperatures over Tg. Conformational characteristics of PIB in melts are identical to those of 1,7 phantom chain that is characterized by intramolecular interactions between the atoms separated by up to six skeletal bonds. Characteristic ratio of simulation results is compared with experimental value. Moreover, torsional autocorrelation functions (TACF) are calculated to investigate the effect of intermolecular packing on dynamics of PIB chains as function of temperature. |
