Center for the Simulation of Accidental Fires and Explosions (C-SAFE)
Bedrov, Dmitro; Smith, Grant D.
Anomalous pressure dependence of the structure factor in 1,4-polybutadiene melts: a molecular dynamics simulation study
Neutron scattering has shown the first diffraction peak in the structure factor of a 1,4-polybutadiene melt under compression to move to larger q values as expected but to decrease significantly in intensity. Simulations reveal that this behavior does not result from loss of structure in the polymer melt upon compression but rather from the generic effects of differences in the pressure dependence of the intermolecular and intramolecular contributions to the melt structure factor and differences in the pressure dependence of the partial structure factors for carbon-carbon and carbon-deuterium intermolecular correlations. This anomalous pressure dependence is not seen for protonated melts.