MOLECULAR MODELING OF THERMAL AND MECHANICAL PROPERTIES OF ELASTOMERS: A REVIEW

Abstract

ABSTRACT Elastomers have varied applications from adhesives, sealants, encapsulants, and coatings to specialty usage in electronics, aviation, optical, and communications industries due to their high structural stability. In addition, more and more biological applications of elastomeric compounds are gaining ground, particularly in mimetic architecture. Modeling and simulation provide tools by which the interactions leading to various structure–property relationships can be explored at the micro level. An understanding of these processes could cut down on the extensive and expensive trial-and-error experiments as well as provide a benchmark for material design. This review article explores the work done by different groups, especially at the molecular level, to model the properties of both thermoplastic and thermoset elastomers. Each presents its own challenges and solutions: from microphase separation to network building and force field parameterization. The results of these modeling efforts along with the challenges are presented in this review work.