APPLICATION OF THE MOLECULAR SIMULATION TECHNIQUE TO GENERATE THE STRUCTURE OF AN AROMATIC-POLYSULFONE SYSTEM

A model of an amorphous polysulfone, patterned after Udel (Union Carbide Corp.) polysulfone, was generated using a molecular simulation technique. The pair distribution functions obtained for the model structures showed no evidence of long-range order. The properties of these simulated structures are in good agreement with available experimental data. For example, the average density of the calculated structures is 1.17 +/- 0.02, a value which compares favorably with an experimental value of 1.24 +/- 0.04. The distributions obtained for the torsional angles along the backbone are consistent with model compounds. Contour maps obtained through molecular mechanics show that the conformational distribution of the torsional angles is widest for torsion about the C-S bonds. The calculations indicate that rotational barriers for C-O or C-C bonds are higher than those for C-S bonds and suggest that the mechanism for relaxation in the bulk state may be due to cooperative ring-flip motions associated with rotations about the C-S linkages.