Polymer Reference Interaction Site Model (PRISM) Theory and Molecular Simulation Studies of Polymer Nanocomposites

Abstract

This chapter is focused on Polymer Reference Interaction Site Model (PRISM) theory and its use along with molecular simulation techniques for studying polymer nanocomposites (PNCs). In the first section of this chapter, we summarize key experimental and computational studies on PNCs from the literature to show the reader the types of fundamental questions that these studies have tackled. These are the types of questions that one could also use PRISM theory to answer. Then, we describe the basics of PRISM theory with relevant equations and show how PRISM theory is linked to molecular simulations to obtain meaningful results pertaining to PNC structure and thermodynamics. We also bring to the readers’ attention the open-source package, pyPRISM, developed for both expert and novice computational researchers to easily incorporate PRISM theory into their PNC studies. We then discuss briefly past, present, and potential new directions of PNC studies using PRISM theory and conclude the chapter highlighting some of the limitations of PRISM theory.