Molecular dynamics simulation of cis-1,4-polybutadiene. 1. Comparison with experimental data for static and dynamic properties

摘要: Molecular dynamics (MD) calculations of cis-1,4-polybutadiene in bulk amorphous phase were performed under constant pressure and temperature conditions. The static dynamic properties evaluated from the results MD calculations. obtained density coefficient thermal expansion are good agreement with experimental data. feature calculated structure factor is similar to observed one. motion examined mean square displacements intermediate scattering functions. An onset a new motion, which corresponds so-called fast process, was clearly dependence displacement above 100 K. factors by Fourier transformation functions compared those quasielastic neutron measurements. peaks corresponding elastic low energy excitation at around 2 meV reproduced factors. excessive intensity factor, also 140 K our simulation.