LIQUID STRUCTURE, THERMODYNAMICS, AND MIXING BEHAVIOR OF SATURATED-HYDROCARBON POLYMERS - 2 - PAIR DISTRIBUTION-FUNCTIONS AND THE REGULARITY OF MIXING

The role of liquid structure in the mixing properties of saturated hyd rocarbon polymers was investigated using the intermolecular pair distr ibution functions obtained by molecular dynamics simulations. A correl ation was noted between specific geometric features of the pure compon ent distribution functions and various observations on macroscopic mix ing characteristics relative to the solubility parameter formalism-reg ularity, attractive irregularity, repulsive irregularity-found earlier from neutron scattering studies of their blends. Ten component pairs are represented in these comparisons, and without exception they suppo rt the correlation. To our knowledge, it is the first relationship tha t provides an unambiguous connection between the pure component proper ties of polymers and how they mix.