Molecular dynamics simulation of atactic polystyrene. 2. Comparison with neutron scattering data

A molecular dynamics simulation of bulk atactic polystyrene was performed. A united atom model and an all atom model were developed, in both of which the bond lengths were held fixed and the phenyl group was represented by a rigid, planar hexagon. The degree of success of the simulation was examined by comparing the calculated X-ray scattering intensity curve with experiment. The united atom model reproduces the so-called «polymerization peak», and the calculated curve agrees well with one of the most recently published experimental data. The degree of agreement achieved is in fact comparable to the degree to which two published experimental curves agree with each other