Publications Details
Molecular madeling of amorphous polymers in the condensed phase
We have developed a tractable computational approach, PRISM theory (polymer Reference Interaction Site Model), for modeling structure and thermodynamics of polymer liquids and alloys. PRISM theory allows one to predict the effect of polymer architecture and monomer structure on the intermolecular packing in the condensed phase. Three applications of this method are discussed: phase behavior of polymer blends, solubility of gases in polymers, and structure of polymers near walls and interfaces. In these applications, nonrandom mixing effects (not included in previous theories) play an important role in the macroscopic properties of importance to the materials scientist.