Computational Chemistry of Pyrrolidone and Caprolactam Based Materials

Abstract

Computational chemistry is the branch of chemistry that uses theoretical formalism and mathematical algorithms to study and solve chemical challenges. This chapter focuses on how the computational techniques can be applied to study gamma and epsilon lactams in several chemical and materials science areas of research. Computational chemistry methods can be grouped into two broad categories; molecular simulation, and cheminformatics, data analytics and machine learning. The chapter also describes the relevant methods used for molecular simulation and property predictions, and reviews key aspects of small molecule simulations and properties. The amide functional group which consists of a nitrogen bonded to a carbonyl group can be found in a variety of cyclic lactams. The chapter discusses computational chemistry as applied to polymers, including polyvinylpyrrolidone, polyvinylcaprolactam, and their various copolymers. The amorphous structure of polymers can be studied with experimental diffraction techniques and with molecular dynamics simulations.